Grayanotoxin Iii
PubChem CID: 11057730
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| Compound Synonyms | grayanotoxin III, Deacylasebotoxin I, Deacetylandromedotoxin, grayanotoxin-III, ZKR09NT58C, 4678-45-9, Andromedol, (-)-GRAYANOTOXIN III, GRAYANOTOXIN III [MI], (3beta,6beta,14R)-Grayanotoxane-3,5,6,10,14,16-hexol, DTXSID60878540, FDA-1962, NSC 323778, NSC-323778, BRN 2059374, Grayanotoxane-3,5,6,10,14,16-hexol, (3beta,6beta,14R)-, Grayanotoxane-3,5,6,10,14,16-hexol, (3-beta,6-beta,14R)-, Grayanotoxane-3,5,6,10,14,16-hexol, (3.beta.,6.beta.,14R)-, 7,9a-Methano-9aH-cyclopenta(b)heptalene-2,4,8,11,11a,12(1H)-hexol, dodecahydro-1,1,4,8-tetramethyl-, (2S,3as,4R,4ar,7R,8R,9as,11R,11aR,12R)-, (1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol, GTX-III, 10-epi-grayanotoxin III, UNII-ZKR09NT58C, Grayanotoxin III (Andromedol), CHEMBL454313, GTPL2628, SCHEMBL1008212, DTXCID601016585, (1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-5,5,9,14-tetramethyltetracyclo(11.2.1.01,10.04,8)hexadecane-3,4,6,9,14,16-hexol, NS00094763, Q27077854, (3b,6b, 14R)-Grayanotoxane-3,5,6,10,14,16-hexol, (3 beta,6 beta,14R)-grayanotoxane-3,5,6,10,14,16-hexol, (3-beta,6-beta,14R)-Grayanotoxane-3,5,6,10,14,16-hexol, Grayanotoxane-3,5,6,10,14,16-hexol, (3beta,6beta,14R)-(9CI) |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C20H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWMFRQKICHXLSH-FIRPSQKQSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.24 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.092 |
| Compound Name | Grayanotoxin Iii |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3071132000000003 |
| Inchi | InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10-,11+,12+,13+,14-,15-,17-,18-,19+,20+/m1/s1 |
| Smiles | C[C@]1(C[C@@]23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)[C@]([C@@H]2CC[C@@H]1[C@H]3O)(C)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients