9R-Hydroxycallicarpic Acid A
PubChem CID: 25243665
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| Compound Synonyms | 9R-hydroxycallicarpic acid A, 3-((1S,2S,8aS)-8a-hydroxy-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-2,3,7,8-tetrahydronaphthalen-1-yl)propanoic acid, 3-[(1S,2S,8aS)-8a-hydroxy-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-2,3,7,8-tetrahydronaphthalen-1-yl]propanoic acid, CHEMBL549819 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 3-[(1S,2S,8aS)-8a-hydroxy-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-2,3,7,8-tetrahydronaphthalen-1-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WXVLVZIOXFNYTO-YSIASYRMSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.785 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.435 |
| Compound Name | 9R-Hydroxycallicarpic Acid A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7083334 |
| Inchi | InChI=1S/C20H30O3/c1-13(2)15-8-11-20(23)16(12-15)6-7-17(14(3)4)19(20,5)10-9-18(21)22/h6,12-13,17,23H,3,7-11H2,1-2,4-5H3,(H,21,22)/t17-,19-,20+/m0/s1 |
| Smiles | CC(C)C1=CC2=CC[C@H]([C@]([C@]2(CC1)O)(C)CCC(=O)O)C(=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callicarpa Pilosissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all