Danshenxinkun A
PubChem CID: 149138
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| Compound Synonyms | DANSHENXINKUN A, Tanshinone VI, 65907-75-7, 121064-74-2, 1-hydroxy-2-(1-hydroxypropan-2-yl)-8-methylphenanthrene-3,4-dione, I91BP9H8PF, UNII-I91BP9H8PF, DTXSID20923661, 3-hydroxy-2-(1-hydroxypropan-2-yl)-8-methylphenanthrene-1,4-dione, 1,4-Phenanthrenedione, 3-hydroxy-2-(2-hydroxy-1-methylethyl)-8-methyl-, 3,4-Phenanthrenedione, 1-hydroxy-2-(2-hydroxy-1-methylethyl)-8-methyl-, 231292-03-8, Sodium tanshinone VI 1-phenolate, 2-(1-Methyl-2-hydroxyethyl)-3-hydroxy-8-methylphenanthrene-1,4-dione, CHEMBL390741, SCHEMBL14417698, DTXCID101352510, HY-N3680, BDBM50476406, AKOS032949036, AKOS040760361, FT29414, AC-34178, DA-72550, MS-24242, XD176696, CS-0024046, G13504, 1-Hydroxy-2-(2-hydroxy-1-methylethyl)-8-methylphenanthrene-3,4-dione, 1-HYDROXY-2-(1-HYDROXYPROPAN-2-YL)-8-METHYL-3,4-DIHYDROPHENANTHRENE-3,4-DIONE, 1-Hydroxy-2-(2-hydroxy-1-methylethyl)-8-methyl-3,4-phenanthrenedione, 3-hydroxy-2-(1-hydroxypropan-2-yl)-8-methylphenanthrene-1,4-dione, |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCCC3C2C1C |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | OCCC=CO)ccC=O)C6=O)))cccccc6cc%10)))C))))))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCC3CCCCC3C2C1O |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hydroxy-2-(1-hydroxypropan-2-yl)-8-methylphenanthrene-3,4-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O4 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2ccc3ccccc3c2C1=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | GRGPQNRHXNRJFL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.492 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.154 |
| Synonyms | tanshinone vis |
| Esol Class | Soluble |
| Functional Groups | CC1=C(O)ccC(=O)C1=O, CO |
| Compound Name | Danshenxinkun A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 296.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.6644600363636366 |
| Inchi | InChI=1S/C18H16O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(22)17(21)14(16(13)20)10(2)8-19/h3-7,10,19-20H,8H2,1-2H3 |
| Smiles | CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3O)C(C)CO |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12875235 - 2. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Salvia Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all