2,5-Dihydroxy-6,7-dimethoxyphenanthrene-4-carboxylic acid
PubChem CID: 71355915
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| Compound Synonyms | 158848-26-1, 2,5-DIHYDROXY-6,7-DIMETHOXYPHENANTHRENE-4-CARBOXYLIC ACID, DTXSID70780125, 2,5-dihydroxy-6,7-dimethoxy-phenanthrene-4-carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Phenanthrenes |
| Deep Smiles | COccOC))cccc6O))cccc6))cccc6C=O)O))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1CCCCC12 |
| Classyfire Subclass | Phenanthrols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 441.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dihydroxy-6,7-dimethoxyphenanthrene-4-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)ccc1ccccc12 |
| Inchi Key | NIBUFVBDSYMAKU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | ochrolic acid |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)O, cO, cOC |
| Compound Name | 2,5-Dihydroxy-6,7-dimethoxyphenanthrene-4-carboxylic acid |
| Exact Mass | 314.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 314.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H14O6/c1-22-12-6-9-4-3-8-5-10(18)7-11(17(20)21)13(8)14(9)15(19)16(12)23-2/h3-7,18-19H,1-2H3,(H,20,21) |
| Smiles | COC1=C(C(=C2C(=C1)C=CC3=CC(=CC(=C32)C(=O)O)O)O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenanthrenoids |
- 1. Outgoing r'ship
FOUND_INto/from Coelogyne Nitida (Plant) Rel Props:Reference:ISBN:9788185042145