Dehydrotanshinone II A
PubChem CID: 128994
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| Compound Synonyms | Dehydrotanshinone II A, 119963-50-7, 1,2-Didehydrotanshinone IIA, 1,6,6-trimethyl-7H-naphtho[1,2-g][1]benzofuran-10,11-dione, CHEMBL4288269, delta1-Dehydrotanshinone II(A), SCHEMBL16152261, DTXSID50152629, BDBM50604721, AKOS040736184, FS-7556, 1,6,6-trimethyl-7H-phenanthro[1,2-b]furan-10,11-dione, 1,6,6-Trimethyl-6,7-dihydrophenanthro[1,2-b]furan-10,11-dione, Phenanthro(1,2-b)furan-10,11-dione, 6,7-dihydro-1,6,6-trimethyl- |
|---|---|
| Topological Polar Surface Area | 47.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,6,6-trimethyl-7H-naphtho[1,2-g][1]benzofuran-10,11-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT1078 |
| Xlogp | 4.0 |
| Molecular Formula | C19H16O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PURTYNPVRFEUEN-UHFFFAOYSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -6.577 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.643 |
| Compound Name | Dehydrotanshinone II A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 292.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 292.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5676708 |
| Inchi | InChI=1S/C19H16O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h4-7,9H,8H2,1-3H3 |
| Smiles | CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C=CCC4(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients