Danshenol C
PubChem CID: 11688609
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| Compound Synonyms | Danshenol C, 910856-25-6, 15-Epi-Danshenol-A, (1R,10R)-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)-1,2-dihydronaphtho[1,2-g][1]benzofuran-11-one, AKOS032962671, CS-0024045 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,10R)-10-hydroxy-1,6-dimethyl-10-(2-oxopropyl)-1,2-dihydronaphtho[1,2-g][1]benzofuran-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C21H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WQYKPUPMMFGHQW-LAJNKCICSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.758 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.331 |
| Compound Name | Danshenol C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9921994000000005 |
| Inchi | InChI=1S/C21H20O4/c1-11-5-4-6-15-14(11)7-8-16-18(15)21(24,9-13(3)22)20(23)17-12(2)10-25-19(16)17/h4-8,12,24H,9-10H2,1-3H3/t12-,21+/m0/s1 |
| Smiles | C[C@H]1COC2=C1C(=O)[C@](C3=C2C=CC4=C(C=CC=C43)C)(CC(=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients