Flavanthrin
PubChem CID: 102004681
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| Compound Synonyms | Flavanthrin, 120090-80-4, AKOS040736183, FS-7982, 8-(2,4-dihydroxy-7-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCCC1C1CCCC2C3CCCCC3CCC21 |
| Np Classifier Class | Phenanthrenes |
| Deep Smiles | COcccO)c-cccccc6CCc%10c%14ccO)ccc-ccCCc%106)))cccc6))OC)))))))O)))))))))))O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCCC1C1CCCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Hydrophenanthrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 762.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(2,4-dihydroxy-7-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H26O6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCc1c-2cccc1-c1cccc2c1CCc1ccccc1-2 |
| Inchi Key | DQWYLIVULYTBHC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | flavanthrin |
| Esol Class | Poorly soluble |
| Functional Groups | cO, cOC |
| Compound Name | Flavanthrin |
| Exact Mass | 482.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 482.5 |
| 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/C30H26O6/c1-35-18-6-10-20-16(12-18)4-7-21-27(20)23(32)13-24(33)29(21)30-22-8-3-15-11-17(31)5-9-19(15)28(22)25(34)14-26(30)36-2/h5-6,9-14,31-34H,3-4,7-8H2,1-2H3 |
| Smiles | COC1=CC2=C(C=C1)C3=C(CC2)C(=C(C=C3O)O)C4=C(C=C(C5=C4CCC6=C5C=CC(=C6)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 Arundina Graminifolia (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042145