Consensus flow list

Bicuculline

fo-a12c6574aa868d4c

Identity

Type
NeutralMolecule
CAS
485-49-4
EC
207-619-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
59 across every transformer

Structure

Structure diagram for Bicuculline

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

What it is used for

1

Roles, not types. A substance bears as many as apply — sulfluramid is an insecticide and an acaricide — and each is a class ChEBI curates, asserted with ChEBI’s own has role. The narrow ones publish the broad ones alongside them, so a substance filed as a herbicide is a pesticide here too. See agricultural chemicals for what the axis is and which classes are published.

Role Definition Evidence
agrochemical CHEBI:33286 An agrochemical is a substance that is used in agriculture or horticulture. ChEBI

Alternative labels

11

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string IYGYMKDQCDOMRE-ZWKOTPCHSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3
IUPAC name chemrof:IUPAC_name (6R)-6-[(5S)-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl]furo[3,4-e][1,3]benzodioxol-8(6H)-one
Molecular formula chemrof:molecular_formula C20H17NO6
Molecular mass chemrof:molecular_mass 367.357
Monoisotopic mass chemrof:monoisotopic_mass 367.105587, 367.10559
SMILES string chemrof:smiles_string CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3

Known URLs

23

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:98786 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=485-49-4 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3092 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.006.927 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3042687 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB11562 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=32192 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL417990 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/Y37615DVKC enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J108.007E enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C09364 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C09364 enrich_references.pubchem_identifier_url
knapsack knapsack:C00001820 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=53006 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/263666RY14Q4 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL417990 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10237 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/27579770 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/29137474 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/29949743 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30858801 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q3639734 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Bicuculline enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
b4a96d92-b32d-48f3-a9bf-706ffc13a216 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
2b5c6d41-39f9-4556-b6e9-baa58b0b4b24 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
11da6308-523a-4695-a9fb-1784684fa797 Environmental → Air → Indoor EF 3.1 kg 2
7dbe4248-15ad-44aa-8b0f-19c240d03966 Environmental → Air → Long-term EF 3.1 kg 0
9d2a8131-46a0-4964-9411-d003ab7fa924 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
335b9836-181d-432a-b80d-53289ce42ec8 Environmental → Air → Unknown EF 3.1 kg 2
51985969-55af-4073-86e3-d35f704f6b75 Environmental → Ground → Agricultural EF 3.1 kg 2
1b25190f-3dfb-4179-956a-1438231e0c2f Environmental → Ground → Non-agricultural EF 3.1 kg 2
28715c82-5851-433c-8fce-c558c910e430 Environmental → Ground → Unknown EF 3.1 kg 2
7a34407c-a114-4dfd-af3f-ce568dfe9eae Environmental → Water → Long-term EF 3.1 kg 0
ab0c2372-1008-4cee-a43a-caa0fb0792b6 Environmental → Water → Ocean EF 3.1 kg 2
57330f0f-3ef1-4adf-be64-0809e06d541f Environmental → Water → Surface water EF 3.1 kg 2
cae1acb1-cf07-4dbe-b563-aaa0dcb0e729 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (59 changes)

Open the changes page

Full record

Flow object JSON 
{
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