Consensus flow list

Deserpidine

fo-d73875ee65e77abe

Identity

Type
Neutral molecule
CAS
131-01-1
EC
205-004-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Deserpidine

This substance carries 3 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

19

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string CVBMAZKKCSYWQR-WCGOZPBSSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3, InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC, [H][C@]12C[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@]1([H])c3nc4ccccc4c3CCN1C2
IUPAC name chemrof:IUPAC_name (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester, (1R,15S,17R,18R,19S,20S)-18-methoxy-17-[oxo-(3,4,5-trimethoxyphenyl)methoxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester, methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate, methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxyphenyl)carbonyloxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Molecular formula chemrof:molecular_formula C32H38N2O8
Molecular mass chemrof:molecular_mass 578.662
Monoisotopic mass chemrof:monoisotopic_mass 578.262816, 578.26282
SMILES string chemrof:smiles_string COC(=O)C1C2CC3c4[nH]c5ccccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC

Known URLs

28

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
beilstein beilstein:101820 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=131-01-1 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27478 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.004.551 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8020383 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB01089 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB01089 enrich_references.pubchem_identifier_url
drugcentral drugcentral:810 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/810 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=72138 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1200515 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9016E3VB47 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0015221 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J10.010B enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C06541 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D08194 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C06541 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D08194 enrich_references.pubchem_identifier_url
knapsack knapsack:C00001712 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=43321 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C61699 enrich_references.pubchem_identifier_url
pharmgkb.org https://www.pharmgkb.org/chemical/PA164742966 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/LS7KKZTB4AX3 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL1200515 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/8550 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=002668 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q5263885 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Deserpidine enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
5ef1d035-48d9-41db-b9da-b583ca561fd4 Environmental → Air → Aircraft cruise height EF 3.1 kg 0
068323e6-3027-4196-8d37-939ce57a3695 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
58eebc28-3344-4a11-8036-99df8d2322b3 Environmental → Air → Indoor EF 3.1 kg 0
3896a348-e53c-45b3-a8fe-e9074b4e6f14 Environmental → Air → Long-term EF 3.1 kg 0
a8c49d54-2881-4706-9072-2ee6912e6df6 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
30009cc7-913e-49cd-8c28-f4db8af6e200 Environmental → Air → Unknown EF 3.1 kg 0
a6ab6d39-212c-4f52-bc0a-306afeb40ee2 Environmental → Ground → Agricultural EF 3.1 kg 0
60a32d8d-41b7-4639-a173-b051be424fd5 Environmental → Ground → Non-agricultural EF 3.1 kg 0
0d4ddddd-d553-40ae-8291-3ca2b4bb6f38 Environmental → Ground → Unknown EF 3.1 kg 0
80e6e43d-ea03-4033-89e4-9ffd707e8f95 Environmental → Water → Long-term EF 3.1 kg 0
a0622736-0553-4a7e-b1c1-f78d3a8bf451 Environmental → Water → Ocean EF 3.1 kg 0
df3c9fe1-42a5-41bd-a6b6-45b59d8052cf Environmental → Water → Surface water EF 3.1 kg 0
99f53c73-f104-449f-9c1c-d5c8ca1f9169 Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-d73875ee65e77abe",
  "prefLabel": [
    {
      "@value": "Deserpidine",
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  "altLabel": [
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      "@value": "(-)-Deserpidine",
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    {
      "@value": "(3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester",
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      "@value": "Canescin",
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      "@value": "canescine",
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      "@value": "Deserpidic acid, methyl ester, 3,4,5-trimethoxybenzoate",
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      "@value": "Harmonyl",
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    },
    {
      "@value": "methyl (3beta,16beta,17alpha,18beta,20alpha)-17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylate",
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "Raunormin",
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    {
      "@value": "Raunormine",
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    },
    {
      "@value": "Recanescin",
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    {
      "@value": "recanescine",
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      }
    },
    {
      "@value": "Reserpidine",
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      }
    },
    {
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      "attested_by": {
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