Danshenol B
PubChem CID: 3083515
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| Compound Synonyms | Danshenol B, 189308-09-6, (1R,10S)-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-11-one, CHEMBL2261307, Phenanthro(1,2-b)furan-11(2H)-one, 1,6,7,8,9,10-hexahydro-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-, (1R,10S)-, Phenanthro(1,2-b)furan-11(2H)-one, 1,6,7,8,9,10-hexahydro-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-, (1R-trans)-, DTXSID80172335, BDBM50487949, AKOS040735481, FS-7035, DA-52303, HY-122963, CS-0090756, (1R,10S)-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-1H,2H,7H,8H,9H-phenanthro[1,2-b]furan-11-one |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 676.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P07943 |
| Iupac Name | (1R,10S)-10-hydroxy-1,6,6-trimethyl-10-(2-oxopropyl)-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C22H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KZLPKGGMSDHTRS-YTEVENLXSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -4.912 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.477 |
| Compound Name | Danshenol B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3821344307692325 |
| Inchi | InChI=1S/C22H26O4/c1-12-11-26-19-15-7-8-16-14(6-5-9-21(16,3)4)18(15)22(25,10-13(2)23)20(24)17(12)19/h7-8,12,25H,5-6,9-11H2,1-4H3/t12-,22-/m0/s1 |
| Smiles | C[C@H]1COC2=C1C(=O)[C@@](C3=C2C=CC4=C3CCCC4(C)C)(CC(=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all