5beta-Hydroxycostic acid
PubChem CID: 637286
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| Compound Synonyms | 5beta-Hydroxycostic acid, 132185-84-3, 2-[(2R,4aR,8aS)-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid, 5-Hydroxycostic acid, 5beta-Hydroxtcostic acid, (2R,4aR,8aS)-Decahydro-8a-hydroxy-4a-methyl-alpha,8-bis(methylene)-2-naphthaleneacetic acid, 5, cent-hydroxycostic acid, 5I(2)-Hydroxycostic acid, DTXSID401314654, 132185-83-2, AKOS032948135, FS-10299, CS-0023100, 2-(8a-Hydroxy-4a-methyl-8-methylene-decahydro-naphthalen-2-yl)-acrylic acid, rel-2-[(2R,4aR,8aS)-8a-hydroxy-4a-methyl-8-methylenedecahydronaphthalen-2-yl]acrylic acid, 2-[(2R,4AR,8AS)-8A-HYDROXY-4A-METHYL-8-METHYLIDENE-HEXAHYDRO-1H-NAPHTHALEN-2-YL]PROP-2-ENOIC ACID, 2-Naphthaleneacetic acid, decahydro-8a-hydroxy-4a-methyl-,8-bis(methylene)-, [2R-(2,4a,8a)]-, (2R,4aR,8aS)-Decahydro-8a-hydroxy-4a-methyl-,8-bis(methylene)-2-naphthaleneacetic acid, 2-naphthaleneacetic acid, decahydro-8a-hydroxy-4a-methyl-alpha,8-bis(methylene)-, (2R,4aR,8aS)-, InChI=1/C15H22O3/c1-10-5-4-7-14(3)8-6-12(9-15(10,14)18)11(2)13(16)17/h12,18H,1-2,4-9H2,3H3,(H,16,17)/t12-,14-,15+/m1/s |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(2R,4aR,8aS)-8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UEQIFFFWXPAQCB-YUELXQCFSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.532 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.138 |
| Compound Name | 5beta-Hydroxycostic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8053459999999992 |
| Inchi | InChI=1S/C15H22O3/c1-10-5-4-7-14(3)8-6-12(9-15(10,14)18)11(2)13(16)17/h12,18H,1-2,4-9H2,3H3,(H,16,17)/t12-,14-,15+/m1/s1 |
| Smiles | C[C@]12CCCC(=C)[C@]1(C[C@@H](CC2)C(=C)C(=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dovyalis Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Fritillaria Ussuriensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jasonia Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Nephelium Mutabile (Plant) Rel Props:Source_db:cmaup_ingredients