Deoxyneocryptotanshinone
PubChem CID: 15690458
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| Compound Synonyms | DEOXYNEOCRYPTOTANSHINONE, 27468-20-8, Neocryptotanshinone II, 1-hydroxy-8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione, 1,4-Phenanthrenedione, 5,6,7,8-tetrahydro-3-hydroxy-2-isopropyl-8,8-dimethyl-, 5,6,7,8-Tetrahydro-3-hydroxy-8,8-dimethyl-2-(1-methylethyl)-1,4-phenanthrenedione, NeocryptotanshinoneII, CHEMBL1813345, CBA46820, HY-N3734, 5,6,7,8-Tetrahydro-3-hydroxy-2-isopropyl-8,8-dimethyl-1,4-phenanthrenedione, AKOS032948958, AKOS040762101, FS-7551, DA-72668, CS-0024128, 3-HYDROXY-2-ISOPROPYL-8,8-DIMETHYL-6,7-DIHYDRO-5H-PHENANTHRENE-1,4-DIONE |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxy-8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C19H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UPLOJIODCUTBOZ-UHFFFAOYSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -3.805 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.555 |
| Compound Name | Deoxyneocryptotanshinone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 298.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 298.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.780486581818183 |
| Inchi | InChI=1S/C19H22O3/c1-10(2)14-16(20)12-7-8-13-11(6-5-9-19(13,3)4)15(12)18(22)17(14)21/h7-8,10,20H,5-6,9H2,1-4H3 |
| Smiles | CC(C)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 Peltodon Longipes (Plant) Rel Props:Source_db:cmaup_ingredients