Phorbol
fo-dc86f49fb3de041e
Identity
- Type
- Neutral molecule
- CAS
- 17673-25-5
- EC
- —
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
9- (+)-Phorbol
- (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,7a,7b,8,9,9a-Decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5H-cyclopropa[3,4]benz[1,2-e]azulen-5-one
- (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one
- 4,9,12beta,13,20-pentahydroxy-1,6-tigliadien-3-on
- 4,9,12beta,13,20-pentahydroxytiglia-1,6-dien-3-one
- 4β-Phorbol
- 5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-
- 5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-, [1aR-(1aα,1bβ,4aβ,7aα,7bα,8α,9β,9aα)]-
- 5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one, 1,1aα,1bβ,4,4a,7aα,7b,8,9,9a-decahydro-4aβ,7bα,9β,9aα-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8α-tetramethyl-, (+)-
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | QGVLYPPODPLXMB-UBTYZVCOSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | CC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](O)[C@]4(O)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C |
| IUPAC name chemrof:IUPAC_name | (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one |
| Molecular formula chemrof:molecular_formula | C20H28O6 |
| Molecular mass chemrof:molecular_mass | 364.438 |
| Monoisotopic mass chemrof:monoisotopic_mass | 364.188589, 364.18859 |
| SMILES string chemrof:smiles_string | CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O)C1=O |
Known URLs
20Where 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:2341335 | enrich_references.chebi_xrefs |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=17673-25-5 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8116 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.162.035 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID2021155 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL124518 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/XUZ76S9127 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J9.694F | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C09155 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C09155 | enrich_references.pubchem_identifier_url |
| knapsack | knapsack:C00003465 | enrich_references.chebi_xrefs |
| LIPID MAPS | https://www.lipidmaps.org/databases/lmsd/LMPR0104330001 | enrich_references.chebi_xrefs |
| lipidmaps.org | https://lipidmaps.org/databases/lmsd/LMPR0104330001 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=28629 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/442070 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/erg/#2811 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=001981 | enrich_references.pubchem_identifier_url |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/27007853 | enrich_references.chebi_xrefs |
| wikidata.org | https://www.wikidata.org/wiki/Q2705359 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Phorbol | enrich_references.pubchem_identifier_url |
Elementary flows
12| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 3e4c8d45-6556-11dd-ad8b-0800200c9a66 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-9843-0050c2490048 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-9842-0050c2490048 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-9844-0050c2490048 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-9841-0050c2490048 | Environmental → Air → Unknown | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-a050-0050c2490048 | Environmental → Ground → Agricultural | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-9848-0050c2490048 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-9840-0050c2490048 | Environmental → Ground → Unknown | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-9846-0050c2490048 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-9849-0050c2490048 | Environmental → Water → Ocean | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-9845-0050c2490048 | Environmental → Water → Surface water | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-9847-0050c2490048 | Environmental → Water → Unknown | EF 3.1 | kg | 0 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
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