Triptoquinone H
PubChem CID: 101062652
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| Compound Synonyms | Triptoquinone H, 268541-23-7, CHEBI:132354, (4bS,8aR)-4b,8,8-trimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione, DTXSID401317153, DA-78639, HY-156089, CS-0892191 |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 675.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4bS,8aR)-4b,8,8-trimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C20H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JRDCNBZYYIEMRB-YWZLYKJASA-N |
| Fcsp3 | 0.65 |
| Logs | -4.203 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.417 |
| Compound Name | Triptoquinone H |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8402350000000007 |
| Inchi | InChI=1S/C20H26O3/c1-11(2)13-10-14(21)17-12(18(13)23)6-7-15-19(3,4)16(22)8-9-20(15,17)5/h10-11,15H,6-9H2,1-5H3/t15-,20-/m0/s1 |
| Smiles | CC(C)C1=CC(=O)C2=C(C1=O)CC[C@@H]3[C@@]2(CCC(=O)C3(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Doianum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients