Grayanotoxin II
PubChem CID: 14060930
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| Compound Synonyms | Grayanotoxin II, 8W0JHP62TU, 4678-44-8, UNII-8W0JHP62TU, Deacetylanhydroandromedotoxin, GRAYANOTOXIN II [MI], Grayanotox-10(20)-ene-3,5,6,14,16-pentol, (3-beta,6-beta,14R)-, delta(sup 10 (18))-Andromedenol, .DELTA.10(18)-ANDROMEDENOL, (3beta,6beta,14R)-Grayanotox-10(20)-ene-3,5,6,14,16-pentol, Grayanotox-10(20)-ene-3,5,6,14,16-pentol, (3.beta.,6.beta.,14R)-, 7,9a-Methano-9aH-cyclopenta(b)heptalene-2,8,11,11a,12(1H)-pentol, dodecahydro-1,1,8-trimethyl-4-methylene-, (2S,3as,4as,7R,8R,9as,11R,11aR,12R)-, DTXSID20897035, grayanotoxin-II, CHEMBL453542, Grayanotoxin II (Andromedenol), SCHEMBL18059956, DTXCID001326473, DELTA10(18)-ANDROMEDENOL, LMPR0104180001, DA-63897, NS00075410, Q27271100, (3 beta,6 beta,14R)-grayanotox-10(20)-ene-3,5,6,14,16-pentol, GRAYANOTOX-10(20)-ENE-3,5,6,14,16-PENTOL, (3BETA,6BETA,14R)- |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,3R,4R,6S,8S,10S,13R,14R,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,14,16-pentol |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C20H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KEOQZUCOGXIEQR-LXFHFZRZSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.201 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.671 |
| Compound Name | Grayanotoxin II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2395202000000003 |
| Inchi | InChI=1S/C20H32O5/c1-10-11-5-6-12-16(23)19(11,9-18(12,4)24)8-15(22)20(25)13(10)7-14(21)17(20,2)3/h11-16,21-25H,1,5-9H2,2-4H3/t11-,12+,13-,14-,15+,16+,18+,19-,20-/m0/s1 |
| Smiles | C[C@]1(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)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 - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhododendron Mucronulatum (Plant) Rel Props:Source_db:cmaup_ingredients