Herbasterol
PubChem CID: 21671289
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| Compound Synonyms | Herbasterol, 9-oxo-9,11-seco-5beta-cholestan-2beta,3alpha,6beta,11,19-pentol, (2S,4R,4aR,6S,7S,8aS)-4,6,7-trihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one, (2S,4R,4aR,6S,7S,8aS)-4,6,7-trihydroxy-2-((1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-((2R)-6-methylheptan-2-yl)cyclopentyl)-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one, CHEBI:185687, LMST01010292 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,4R,4aR,6S,7S,8aS)-4,6,7-trihydroxy-2-[(1S,2R,3R)-2-(2-hydroxyethyl)-2-methyl-3-[(2R)-6-methylheptan-2-yl]cyclopentyl]-8a-(hydroxymethyl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C27H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWPWCNUBZQKCGV-YJJKLKRJSA-N |
| Fcsp3 | 0.9629629629629628 |
| Logs | -3.677 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.1 |
| Compound Name | Herbasterol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 468.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.753685000000002 |
| Inchi | InChI=1S/C27H48O6/c1-16(2)6-5-7-17(3)19-8-9-20(26(19,4)10-11-28)18-12-22(30)21-13-23(31)24(32)14-27(21,15-29)25(18)33/h16-24,28-32H,5-15H2,1-4H3/t17-,18+,19-,20+,21+,22-,23+,24+,26-,27-/m1/s1 |
| Smiles | C[C@H](CCCC(C)C)[C@H]1CC[C@H]([C@]1(C)CCO)[C@@H]2C[C@H]([C@@H]3C[C@@H]([C@H](C[C@@]3(C2=O)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alibertia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dorstenia Barnimiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oxybasis Urbica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sedum Forsterianum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Uvaria Mocoli (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Verbascum Georgicum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Viguiera Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients