Plukenetione A
PubChem CID: 44589660
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| Compound Synonyms | Plukenetione A, CHEMBL485750, BDBM50479806, (1R,3S,5R,7R,8S)-5-benzoyl-6,6-dimethyl-1,3-bis(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione, 1-Benzoyl-8,8-dimethyl-3,5-bis(3-methyl-2-butenyl)-6-(2-methylpropenyl) tricyclo(3.3.1.13,7)decane-2,4,9-trione |
|---|---|
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a., P19821 |
| Iupac Name | (1R,3S,5R,7R,8S)-5-benzoyl-6,6-dimethyl-1,3-bis(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Molecular Formula | C33H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OXIJJPXPEHKVOL-JMKBALHDSA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -5.58 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.894 |
| Compound Name | Plukenetione A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.648509800000001 |
| Inchi | InChI=1S/C33H40O4/c1-20(2)14-16-31-19-25-24(18-22(5)6)32(27(31)35,17-15-21(3)4)29(37)33(28(31)36,30(25,7)8)26(34)23-12-10-9-11-13-23/h9-15,18,24-25H,16-17,19H2,1-8H3/t24-,25+,31-,32+,33-/m0/s1 |
| Smiles | CC(=CC[C@]12C[C@@H]3[C@@H]([C@](C1=O)(C(=O)[C@](C2=O)(C3(C)C)C(=O)C4=CC=CC=C4)CC=C(C)C)C=C(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all