Picrotoxin
fo-f0a0b273231ecf65
Identity
- Type
- Molecular complex
- CAS
- 124-87-8
- EC
- 204-716-6
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 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
13- (1R,3R,5S,8S,9R,12S,13R,14R)-1-hydroxy-13-methyl-14-(prop-1-en-2-yl)-4,7,10-trioxapentacyclo[6.4.1.1(9,12).0(3,5).0(5,13)]tetradecane-6,11-dione -- (1R,3R,5S,8S,9R,12S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.1(9,12).0(3,5).0(5,13)]tetradecane-6,11-dione (1:1)
- 3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-, (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-, compd. with (1aR,2aR,3S,6R,6aS,8aS,8bR,9S)-hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-3,6-methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione (1:1)
- 3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-, [1aR-(1aα,2aβ,3β,6β,6aβ,8aS*,8bβ,9R*)]-, compd. with [1aR-(1aα,2aβ,3β,6β,6aβ,8aS*,8bβ,9S*)]-hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-3,6-methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione (1:1)
- 3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-, (1aR,2aR,3S,6R,6aS,8aS,8bR,9S)-, compd. with (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-3,6-methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione (1:1)
- 3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-, [1aR-(1aα,2aβ,3β,6β,6aβ,8aS*,8bβ,9S*)]-, compd. with [1aR-(1aα,2aβ,3β,6β,6aβ,8aS*,8bβ,9R*)]-hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-3,6-methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione (1:1)
- Cocculin
- Cocculus
- Coques du levant
- Fish berry
- MeSH ID: D010852
- picrotoxine
- picrotoxinin - picrotin (1:1)
- Picrotoxinum
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | VJKUPQSHOVKBCO-AHMKVGDJSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3;6-10,18H,1,4H2,2-3H3/t5-,6+,7-,8-,9-,13-,14-,15+;6-,7+,8-,9-,10-,13-,14-,15+/m11/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | C=C(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C.CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C |
| IUPAC name chemrof:IUPAC_name | 3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-, (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-, compd. with (1aR,2aR,3S,6R,6aS,8aS,8bR,9S)-hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-3,6-methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione (1:1) |
| Molecular formula chemrof:molecular_formula | C30H34O13 |
| Molecular mass chemrof:molecular_mass | 602.589 |
| Monoisotopic mass chemrof:monoisotopic_mass | 602.199941 |
| SMILES string chemrof:smiles_string | C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C.CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C |
Known URLs
5Where 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 |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=124-87-8 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:134126 | enrich_references.chebi_id_link |
| HMDB | https://hmdb.ca/metabolites/HMDB0014609 | enrich_references.chebi_xrefs |
| reaxys | reaxys:21526388 | enrich_references.chebi_xrefs |
| Wikipedia | https://en.wikipedia.org/wiki/Picrotoxin | enrich_references.chebi_xrefs |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 905ed9d8-f518-4fc3-8690-51a8677b3695 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 3c23e141-03d5-4429-a0aa-885d9d792aef | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| eae370bf-0b45-46c0-80ab-a663aa6ca988 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 73b5570a-146b-4f36-9bae-c40cb11f1e82 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| a5a35f85-9a55-407d-b7e5-698206b216b0 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 5858e2d6-ee30-459f-9bb3-d448dd79084e | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 16ffe87d-a18a-4281-a0ff-fecf8b1cff0d | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 46d9ad44-0060-4cf5-a355-25ccaf559c9f | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 701ff6be-2d9d-4175-824e-947e5fdcaf54 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 9a020276-4031-4a17-895c-931c5121c9e3 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| f40c516d-29f2-4392-bf09-c700d0bef0be | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 52b84a5e-664b-46b2-addb-a0dcd2fd659b | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 2dd0df4a-0351-4b7d-9deb-91ca1673d009 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (56 changes)
Full record
Flow object JSON
{
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{
"@value": "Picrotoxin",
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{
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{
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{
"@value": "picrotoxine",
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{
"@value": "picrotoxinin - picrotin (1:1)",
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},
{
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"properties": {
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"3,6-Methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-8b-methyl-9-(1-methylethenyl)-, (1aR,2aR,3S,6R,6aS,8aS,8bR,9R)-, compd. with (1aR,2aR,3S,6R,6aS,8aS,8bR,9S)-hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-3,6-methano-8H-1,5,7-trioxacyclopenta[ij]cycloprop[a]azulene-4,8(3H)-dione (1:1)"
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