(3R,4aS,6aS,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
PubChem CID: 15226249
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL455353, SCHEMBL26830177 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 508.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,4aS,6aS,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JICALWDNUXLSSY-OPTDIUSFSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.358 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.761 |
| Compound Name | (3R,4aS,6aS,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2321388 |
| Inchi | InChI=1S/C20H32O2/c1-7-18(4)11-8-15-19(5)12-10-16(21)17(2,3)14(19)9-13-20(15,6)22-18/h7,14-15H,1,8-13H2,2-6H3/t14-,15+,18+,19-,20+/m1/s1 |
| Smiles | C[C@@]1(CC[C@H]2[C@@]3(CCC(=O)C([C@H]3CC[C@@]2(O1)C)(C)C)C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Claviculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Echinops Niveus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Isoplexis Chalcantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Sideritis Lotsyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all