(1S,4aS,5R,8aS)-5-[2-[(2S,3R,4S,5S)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID: 162999735
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4aS,5R,8aS)-5-[2-[(2S,3R,4S,5S)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C22H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZVVJVAKXIGRPRA-YKJMWPBOSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -2.966 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.91 |
| Compound Name | (1S,4aS,5R,8aS)-5-[2-[(2S,3R,4S,5S)-3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4443426000000006 |
| Inchi | InChI=1S/C22H36O7/c1-13-7-8-15-20(2,10-6-11-21(15,3)18(24)25)14(13)9-12-22(26)16(23)17(27-4)29-19(22)28-5/h14-17,19,23,26H,1,6-12H2,2-5H3,(H,24,25)/t14-,15+,16-,17+,19+,20+,21+,22-/m1/s1 |
| Smiles | C[C@@]12CCC[C@]([C@H]1CCC(=C)[C@H]2CC[C@]3([C@@H]([C@H](O[C@@H]3OC)OC)O)O)(C)C(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plagiogyria Dunnii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sophora Mollis (Plant) Rel Props:Source_db:cmaup_ingredients