3-Hydroxytanshinone IIB
PubChem CID: 101493014
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| Compound Synonyms | 3-Hydroxytanshinone IIB |
|---|---|
| Topological Polar Surface Area | 87.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6S)-7-hydroxy-6-(hydroxymethyl)-1,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C19H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PTDFDQOICMYXKP-GAGCMDECSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -4.489 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.205 |
| Compound Name | 3-Hydroxytanshinone IIB |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 326.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5981242666666673 |
| Inchi | InChI=1S/C19H18O5/c1-9-7-24-18-11-3-5-12-10(4-6-13(21)19(12,2)8-20)15(11)17(23)16(22)14(9)18/h3,5,7,13,20-21H,4,6,8H2,1-2H3/t13?,19-/m1/s1 |
| Smiles | CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CCC([C@]4(C)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