5beta-Hydroxyilicic acid
PubChem CID: 10084402
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| Compound Synonyms | 5beta-Hydroxyilicic acid, 5beta-hydroxylilicic acid, CHEMBL452243, 2-[(2R,4Ar,8R,8aR)-8,8a-dihydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(2R,4aR,8R,8aR)-8,8a-dihydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C15H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BWSMNSAZRMJSSZ-NMFUWQPSSA-N |
| Fcsp3 | 0.8 |
| Logs | -5.189 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.807 |
| Compound Name | 5beta-Hydroxyilicic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 268.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4679885999999995 |
| Inchi | InChI=1S/C15H24O4/c1-10(12(16)17)11-5-8-13(2)6-4-7-14(3,18)15(13,19)9-11/h11,18-19H,1,4-9H2,2-3H3,(H,16,17)/t11-,13-,14-,15-/m1/s1 |
| Smiles | C[C@]12CCC[C@@]([C@]1(C[C@@H](CC2)C(=C)C(=O)O)O)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Laggera Alata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all