oryzalexin S
PubChem CID: 101628275
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| Compound Synonyms | oryzalexin S, Oryzalexin S NEW, 143437-61-0, (1R,2S,4R,6S,7R,10S,13R)-6-(hydroxymethyl)-2,6,12-trimethyltetracyclo[11.2.1.01,10.02,7]hexadec-11-en-4-ol, CHEBI:170109, DTXSID001100118, XO165578, Q65660465, (2R,4S,4aR,6aS,9R,11aR,11bS)-1,2,3,4,4a,5,6,6a,9,10,11,11b-Dodecahydro-2-hydroxy-4,8,11b-trimethyl-9,11a-methano-11aH-cyclohepta[a]naphthalene-4-methanol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,4R,6S,7R,10S,13R)-6-(hydroxymethyl)-2,6,12-trimethyltetracyclo[11.2.1.01,10.02,7]hexadec-11-en-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OXKYBEZXRLIPKC-OSIAAWHGSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.183 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.665 |
| Compound Name | oryzalexin S |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1817388 |
| Inchi | InChI=1S/C20H32O2/c1-13-8-15-4-5-17-18(2,12-21)10-16(22)11-19(17,3)20(15)7-6-14(13)9-20/h8,14-17,21-22H,4-7,9-12H2,1-3H3/t14-,15+,16+,17+,18-,19+,20-/m1/s1 |
| Smiles | CC1=C[C@@H]2CC[C@H]3[C@@](C[C@@H](C[C@@]3([C@@]24CC[C@@H]1C4)C)O)(C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viola Philippica (Plant) Rel Props:Source_db:cmaup_ingredients