Mandarone A
PubChem CID: 182295
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Mandarone A, 61494-73-3, DTXSID90210459, 2,9(1H,3H)-Phenanthrenedione, 4,4a,10,10a-tetrahydro-6-hydroxy-1,1,4a-trimethyl-7-(1-methylethyl)-, (4aS-trans)-, DTXCID40132950, (4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydrophenanthrene-2,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C20H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VWUIHEHESVHLRX-FXAWDEMLSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.553 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.429 |
| Compound Name | Mandarone A |
| 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 | -4.2915784782608695 |
| Inchi | InChI=1S/C20H26O3/c1-11(2)12-8-13-14(9-15(12)21)20(5)7-6-18(23)19(3,4)17(20)10-16(13)22/h8-9,11,17,21H,6-7,10H2,1-5H3/t17-,20+/m0/s1 |
| Smiles | CC(C)C1=C(C=C2C(=C1)C(=O)C[C@@H]3[C@@]2(CCC(=O)C3(C)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients