Grayanotoxin VII
PubChem CID: 101643282
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| Compound Synonyms | Grayanotoxin VII, Principinol E, 79JEO8F2C2, UNII-79JEO8F2C2, 30460-59-4, BRN 2165050, Grayanotoxa-10(20),15-diene-3,5,6,14-tetrol, (3-beta,6-beta,14R)-, Grayanotoxa-10(20),15-diene-3,5,6,14-tetrol, (3.beta.,6.beta.,14R)-, 7,9A-METHANO-9AH-CYCLOPENTA(B)HEPTALENE-2,11,11A,12(1H)-TETROL, 2,3,3A,4,4A,5,6,7,10,11-DECAHYDRO-1,1,8-TRIMETHYL-4-METHYLENE-, (2S,3AS,4AS,7S,9AS,11R,11AR,12R)-, 7,9aa-Methano-9aH-cyclopenta(b)heptalene-2,11,11a-beta,12(1H)-tetrol, 2a,3,3aa,4,4a-beta,5,6,7-beta,10,11a-decahydro-1,1,8-trimethyl-4-methylene-, (1S,3R,4R,6S,8S,10S,13S,16R)-5,5,14-trimethyl-9-methylidenetetracyclo(11.2.1.01,10.04,8)hexadec-14-ene-3,4,6,16-tetrol, (1S,3R,4R,6S,8S,10S,13S,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,16-tetrol, CHEMBL4569874, NS00093928, Q27266757, GRAYANOTOXA-10(20),15-DIENE-3,5,6,14-TETROL, (3BETA,6BETA,14R)- |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,3R,4R,6S,8S,10S,13S,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,16-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GIUXMMHBAIUPAN-RELJXXFQSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.579 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.912 |
| Compound Name | Grayanotoxin VII |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4995272 |
| Inchi | InChI=1S/C20H30O4/c1-10-8-19-9-16(22)20(24)14(7-15(21)18(20,3)4)11(2)13(19)6-5-12(10)17(19)23/h8,12-17,21-24H,2,5-7,9H2,1,3-4H3/t12-,13-,14-,15-,16+,17+,19+,20-/m0/s1 |
| Smiles | CC1=C[C@@]23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)C(=C)[C@@H]2CC[C@@H]1[C@H]3O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pieris Japonica (Plant) Rel Props:Source_db:cmaup_ingredients