1Beta-Hydroxylilicic Acid
PubChem CID: 10038685
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| Compound Synonyms | 1beta-hydroxylilicic acid, 2-((2R,4aR,5R,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid, 2-[(2R,4aR,5R,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid, CHEMBL502973 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(2R,4aR,5R,8R,8aR)-5,8-dihydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PZBDZGWRGBSTOL-URFZWBKFSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.055 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.367 |
| Compound Name | 1Beta-Hydroxylilicic 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5183885999999998 |
| Inchi | InChI=1S/C15H24O4/c1-9(13(17)18)10-4-6-14(2)11(8-10)15(3,19)7-5-12(14)16/h10-12,16,19H,1,4-8H2,2-3H3,(H,17,18)/t10-,11-,12-,14-,15-/m1/s1 |
| Smiles | C[C@@]12CC[C@H](C[C@H]1[C@](CC[C@H]2O)(C)O)C(=C)C(=O)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