Compound Summary
Compound Information
PICROTOXIN
Compound Name: | PICROTOXIN |
Compound CID: | 31304 |
Synonyms: | PICROTOXIN Cocculin Cocculus Oriental berry Indian berry More... |
Iupac Name: | (1R,3R,5S,8S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,5S,8S,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione |
InChI: | 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-/m10/s1 |
InChIKey: | VJKUPQSHOVKBCO-ZTYBEOBUSA-N |
Canonical Smiles: | CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C.CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O |
Isomeric Smiles: | CC(=C)[C@@H]1C2[C@@H]3[C@@]4([C@](C1C(=O)O2)(CC5[C@]4(O5)C(=O)O3)O)C.C[C@@]12[C@H]3C4[C@H](C([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O |
Molecular Weight: | 602.6 |
Molecular Formula: | C30H34O13 |
Compound Structure
2D Structure:
3D Structure:
Computed Properties
PICROTOXIN
Molecular Weight: | 602.6 |
Molecular Formula: | C30H34O13 |
Hydrogen Bond Donor Count: | 3 |
Hydrogen Bond Acceptor Count: | 13 |
Rotatable Bond Count: | 2 |
Heavy Atom Count: | 43 |
Complexity: | 1290 |
Synonyms
PICROTOXIN
| PICROTOXIN | PICROTOXIN |
|---|---|
PICROTOXIN |
Cocculin |
Cocculus |
Oriental berry |
Indian berry |
Fish berry |
Coques du levant |
Picrotoxinum |
124-87-8 |
Picrotoxine |
Picrotox |
Picrotin, compd. with picrotoxinin (1:1) |
UNII-ZLT174DL7U |
Coques du levant French |
Caswell No. 663A |
Picrotoxinin - picrotin |
Picrotoxin NF |
HSDB 6385 |
Picrotoxinin, compd. with picrotin (1:1) |
Picrotin, compound with picrotoxinin (1:1) |
ZLT174DL7U |
EINECS 204-716-6 |
EPA Pesticide Chemical Code 002301 |
NSC 403139 |
AI3-17689 |
GTPL4051 |
SCHEMBL16319990 |
DB00466 |
BP166191 |
Q416602 |
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) |
Experimental Data
PICROTOXIN
| Species | Dosage | Unit | CG Lifespan(AVG/MED days) | TG Lifespan(AVG/MED days) | Lifespan Change(AVG/MED%) | CG Lifespan(MAX days) | TG Lifespan(MAX days) | Lifespan Change(MAX%) | Significant | Strain | Gender | PubMed | Active Label |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caenorhabditis elegans | 33 | umol/L | -1 | NS | N2 | 24134630 | Inactive |
Experimental Data Visualization
PICROTOXIN
Statistics Data
PICROTOXIN
| Species | Lifespan Change(AVG/MED%) | Lifespan Change(MAX%) | Count Reference | Count Data point |
|---|---|---|---|---|
| Caenorhabditis elegans | -1 | 1 | 1 |
Statistics Data Visualization
PICROTOXIN
