Picrotoxin
PubChem CID: 31304
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| Compound Synonyms | PICROTOXIN, Cocculin, Cocculus, Picrotoxinum, Picrotox, Coques du levant, Coques du levant [French], Caswell No. 663A, Oriental berry, Indian berry, Picrotoxin [NF], 124-87-8, HSDB 6385, UNII-ZLT174DL7U, Picrotin, compound with picrotoxinin (1:1), EINECS 204-716-6, EPA Pesticide Chemical Code 002301, NSC 403139, AI3-17689, ZLT174DL7U, Picrotoxine, Coques Du Levant (French), PICROTOXIN (MART.), PICROTOXIN [MART.], PICROTOXIN, (SOLID), PICROTOXIN, [SOLID], Cocculus solid, Picrotoxinin - picrotin, (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, Picrotoxinin-picrotin, DTXSID7045605, NSC-403139, (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, (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), (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)-, COMPOUND 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,2AR,3S,6R,6AS,8AS,8BR,9R)-, COMPOUND 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), Caswell No 663A, PICROTOXIN [MI], COCCULUS [MI], PICROTOXIN [HSDB], PICROTOXINUM [HPUS], picrotoxinin-picrotin (1:1), GTPL4051, Picrotoxin - Bio-X trade mark, SCHEMBL16319990, CHEBI:134126, VJKUPQSHOVKBCO-ZTYBEOBUSA-N, DB00466, FP52506, 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-(1aalpha,2abeta,3beta,6beta,6abeta,8aS*,8bbeta,9S*))-, compd. with (1aR-(1aalpha,2abeta,3beta,6beta,6abeta,8, BP166191, DA-56858, PICROTIN, COMPOUND WITH PICROTOXININ(1:1), Q416602, 204-716-6 |
|---|---|
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| 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 |
| Prediction Hob | 0.0 |
| Molecular Formula | C30H34O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJKUPQSHOVKBCO-ZTYBEOBUSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.493 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.009 |
| Compound Name | Picrotoxin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.2 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 602.6 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2550518000000026 |
| 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 |
| 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 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Magnolia Biondii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Magnolia Denudata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Magnolia Kobus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Magnolia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Magnolia Sprengeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Murraya Exotica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all