Diincarvilone A
PubChem CID: 60155322
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| Compound Synonyms | Diincarvilone A, (4S,4aR,5S,8R)-8-((8S,8aR)-8,8a-dimethyl-4-oxo-1,6,7,8-tetrahydronaphthalen-2-yl)-5-hydroxy-5,8-bis(hydroxymethyl)-4,4a-dimethyl-2,3,4,6,7,10-hexahydroanthracen-9-one, (4S,4aR,5S,8R)-8-[(8S,8aR)-8,8a-dimethyl-4-oxo-1,6,7,8-tetrahydronaphthalen-2-yl]-5-hydroxy-5,8-bis(hydroxymethyl)-4,4a-dimethyl-2,3,4,6,7,10-hexahydroanthracen-9-one, CHEMBL2062966 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4S,4aR,5S,8R)-8-[(8S,8aR)-8,8a-dimethyl-4-oxo-1,6,7,8-tetrahydronaphthalen-2-yl]-5-hydroxy-5,8-bis(hydroxymethyl)-4,4a-dimethyl-2,3,4,6,7,10-hexahydroanthracen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C30H40O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZXTFCVATBJFEBU-XXAMNUPESA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.856 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.813 |
| Compound Name | Diincarvilone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 480.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.656899000000001 |
| Inchi | InChI=1S/C30H40O5/c1-18-7-5-9-21-24(33)13-20(14-27(18,21)3)29(16-31)11-12-30(35,17-32)23-15-28(4)19(2)8-6-10-22(28)26(34)25(23)29/h9-10,13,18-19,31-32,35H,5-8,11-12,14-17H2,1-4H3/t18-,19-,27+,28+,29+,30+/m0/s1 |
| Smiles | C[C@H]1CCC=C2[C@@]1(CC(=CC2=O)[C@@]3(CC[C@](C4=C3C(=O)C5=CCC[C@@H]([C@]5(C4)C)C)(CO)O)CO)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Incarvillea Arguta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all