3alpha-Hydroxytanshinone IIA
PubChem CID: 14610644
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| Compound Synonyms | 3alpha-Hydroxytanshinone IIA, 97399-71-8, 3, A-Hydroxytanshinone IIA, (7R)-7-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione, HY-N7752, AKOS040734006, FS-6987, CS-0136862, (7R)-7-hydroxy-1,6,6-trimethyl-7H,8H,9H-phenanthro[1,2-b]furan-10,11-dione |
|---|---|
| Topological Polar Surface Area | 67.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (7R)-7-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C19H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTDUBPDLRWKSBQ-CYBMUJFWSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -5.659 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.625 |
| Compound Name | 3alpha-Hydroxytanshinone IIA |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 310.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.001776843478261 |
| Inchi | InChI=1S/C19H18O4/c1-9-8-23-18-11-4-6-12-10(5-7-13(20)19(12,2)3)15(11)17(22)16(21)14(9)18/h4,6,8,13,20H,5,7H2,1-3H3/t13-/m1/s1 |
| Smiles | CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CC[C@H](C4(C)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