Sterebin L
PubChem CID: 21589506
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| Compound Synonyms | Sterebin L, 638198-85-3, CHEBI:131837, DTXSID401103588, (1R,2S,3S,4R,4aS,8aS)-4-[(1E,3Z)-5-methoxy-3-methylpenta-1,3-dien-1-yl]-3,4a,8,8-tetramethyldecahydronaphthalene-1,2,3-triol, (1R,2S,3S,4R,4aS,8aS)-4-[(1E,3Z)-5-methoxy-3-methylpenta-1,3-dienyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol, (1R,2S,3S,4R,4aS,8aS)-Decahydro-4-[(1E,3Z)-5-methoxy-3-methyl-1,3-pentadien-1-yl]-3,4a,8,8-tetramethyl-1,2,3-naphthalenetriol |
|---|---|
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2S,3S,4R,4aS,8aS)-4-[(1E,3Z)-5-methoxy-3-methylpenta-1,3-dienyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,2,3-triol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C21H36O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KOMLQPBMYPUDGX-GPLUPSNSSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -3.489 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.31 |
| Compound Name | Sterebin L |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.972893 |
| Inchi | InChI=1S/C21H36O4/c1-14(10-13-25-6)8-9-15-20(4)12-7-11-19(2,3)17(20)16(22)18(23)21(15,5)24/h8-10,15-18,22-24H,7,11-13H2,1-6H3/b9-8+,14-10-/t15-,16-,17+,18+,20-,21+/m1/s1 |
| Smiles | C/C(=C/COC)/C=C/[C@@H]1[C@]2(CCCC([C@@H]2[C@H]([C@@H]([C@@]1(C)O)O)O)(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients