Padmatin
PubChem CID: 12313901
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Padmatin, 80453-44-7, (2R,3R)-2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-7-methoxychroman-4-one, (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one, Blumeatin C, Taxifolin 7-methyl ether, MEGxp0_000570, SCHEMBL23698994, ACon1_001980, DTXSID501345634, HY-N3120, AKOS032948847, NCGC00179950-01, DA-56550, MS-24694, CS-0023299, NS00097374, E87142, BRD-K45743456-001-01-4, (2R,3R)-2-(3,4-DIHYDROXYPHENYL)-3,5-DIHYDROXY-7-METHOXY-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Dihydroflavonols |
| Deep Smiles | COcccO[C@H]cccccc6)O))O)))))[C@H]C=O)c6cc%10)O))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O7 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Inchi Key | MRPJBTFHICBFNE-JKSUJKDBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | padmatin |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC |
| Compound Name | Padmatin |
| Exact Mass | 318.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 318.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H14O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,15-19,21H,1H3/t15-,16+/m0/s1 |
| Smiles | COC1=CC(=C2C(=C1)O[C@@H]([C@H](C2=O)O)C3=CC(=C(C=C3)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dittrichia Graveolens (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Prunus Cerasoides (Plant) Rel Props:Reference:ISBN:9788172363178