Neocryptotanshinone
PubChem CID: 389888
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| Compound Synonyms | Neocryptotanshinone, 109664-02-0, (+)-Neocryptotanshinone, 1-hydroxy-2-[(2R)-1-hydroxypropan-2-yl]-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione, NSC686517, CHEMBL1974436, (R)-3-Hydroxy-2-(1-hydroxypropan-2-yl)-8,8-dimethyl-5,6,7,8-tetrahydrophenanthrene-1,4-dione, NCTS, BDBM50604714, SID521175, AKOS040760589, NSC-686517, AC-34912, DA-66023, MS-24619, NCI60_031207, HY-119720, CS-0077856, 1,4-Phenanthrenedione, 5,6,7,8-tetrahydro-3-hydroxy-2-[(1R)-2-hydroxy-1-methylethyl]-8,8-dimethyl-, 3-hydroxy-2-[(1R)-2-hydroxy-1-methyl-ethyl]-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-1,4-dione |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-hydroxy-2-[(2R)-1-hydroxypropan-2-yl]-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C19H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LGZFJHSOBYVDLA-JTQLQIEISA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -3.645 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.436 |
| Compound Name | Neocryptotanshinone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.752805678260869 |
| Inchi | InChI=1S/C19H22O4/c1-10(9-20)14-16(21)12-6-7-13-11(5-4-8-19(13,2)3)15(12)18(23)17(14)22/h6-7,10,20-21H,4-5,8-9H2,1-3H3/t10-/m0/s1 |
| Smiles | C[C@@H](CO)C1=C(C2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients