Tanshindiol A
PubChem CID: 16730071
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Tanshindiol A, 97411-46-6, TANSHINDIOL-A, SD0UYM2CKH, (6S)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione, (6S)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho(1,2-g)(1)benzofuran-10,11-dione, SCHEMBL14417696, FS-7540, DA-58271, (6s)-6-hydroxy-1-methyl-6-methylol-8,9-dihydro-7h-naphtho[8,7-g]benzofuran-10,11quinone, (6S)-6-HYDROXY-6-(HYDROXYMETHYL)-1-METHYL-7H,8H,9H-PHENANTHRO[1,2-B]FURAN-10,11-DIONE |
|---|---|
| Topological Polar Surface Area | 87.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6S)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C18H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TZHMQUSSYNZSTA-GOSISDBHSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.15 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.265 |
| Compound Name | Tanshindiol A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 312.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 312.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7699032434782613 |
| Inchi | InChI=1S/C18H16O5/c1-9-7-23-17-11-4-5-12-10(3-2-6-18(12,22)8-19)14(11)16(21)15(20)13(9)17/h4-5,7,19,22H,2-3,6,8H2,1H3/t18-/m1/s1 |
| Smiles | CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC[C@]4(CO)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