CID 9862964
PubChem CID: 9862964
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| Compound Synonyms | F-12509A, F12509A, F 12509A, 191608-64-7, 3-[[(1S,4As,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione, CHEBI:209983 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 709.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 3-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C21H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KFAYECQGXSDHKU-XXHMAFKTSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -2.685 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.851 |
| Compound Name | CID 9862964 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7415962 |
| Inchi | InChI=1S/C21H28O4/c1-12-6-7-17-20(2,3)8-5-9-21(17,4)14(12)10-13-18(24)15(22)11-16(23)19(13)25/h11,14,17,22,25H,1,5-10H2,2-4H3/t14-,17-,21+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC3=C(C(=O)C=C(C3=O)O)O)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bacopa Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lysimachia Christinae (Plant) Rel Props:Source_db:cmaup_ingredients