(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-methyl-2,3-dihydrochromen-4-one
PubChem CID: 131852604
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| Compound Synonyms | Deodarin, (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-methyl-2,3-dihydrochromen-4-one, AKOS032962686, (2R,3R)-2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-8-methylchroman-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Dihydroflavonols |
| Deep Smiles | Occcccc6O)))[C@H]OccC)cO)ccc6C=O)[C@@H]%10O))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-methyl-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 | UZTCIKUQXMKDLJ-GOEBONIOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | deodarin |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC |
| Compound Name | (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-methyl-2,3-dihydrochromen-4-one |
| 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/c1-6-9(18)5-11(20)12-13(21)14(22)16(23-15(6)12)7-2-3-8(17)10(19)4-7/h2-5,14,16-20,22H,1H3/t14-,16+/m0/s1 |
| Smiles | CC1=C2C(=C(C=C1O)O)C(=O)[C@@H]([C@H](O2)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 Cedrus Deodara (Plant) Rel Props:Reference:ISBN:9788171360536