(2R-trans)-2,3-dihydro-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4-benzopyrone
PubChem CID: 20399
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| Compound Synonyms | Dihydrorobinetin, 2,3-Dihydrorobinetin, 4382-33-6, Robinetin, dihydro-, 93432-80-5, NSC59266, 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one, 70460-55-8, NSC-59266, 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-4-one, (2R-trans)-2,3-Dihydro-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4-benzopyrone, 4H-1-Benzopyran-4-one, 2,3-dihydro-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-, Hydrorobinetin, 3,3',4',5',7-Pentahydroxyflavanone, FLAVANONE DER., FLAVANONE, 3,3',4',5',7-PENTAHYDROXY-, (R,R)-(+)-, 3,7,3',4',5'-Pentahydroxyflavanone, EINECS 224-486-0, MFCD00016957, NSC 59266, DIHYDROROBINETIN(RG), SCHEMBL432880, CHEMBL444171, (+)-Dihydrorobinetin, 2,3-Dihydrorobinetin, Dihydrorobinetin, NSC 59266, DTXSID60918435, VSJCDPYIMBSOKN-UHFFFAOYSA-N, AKOS032948421, 4H-1-Benzopyran-4-one, 2,3-dihydro-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-, trans-, NCI60_004442, Flavanone 3,3',4',5',7-pentahydroxy-, DB-051168, NS00049195, FLAVANONE, 3',4',5',7-PENTAHYDROXY, 3,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE, 3,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one, 224-486-0 |
|---|---|
| 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 | Occcccc6)OCCC6=O))O))cccO)ccc6)O))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O7 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VSJCDPYIMBSOKN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1333333333333333 |
| Logs | -2.355 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.231 |
| Synonyms | dihydrorobinetin |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC |
| Compound Name | (2R-trans)-2,3-dihydro-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4-benzopyrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 304.25 |
| 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 |
| Esol | -2.3853111636363633 |
| Inchi | InChI=1S/C15H12O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,14-18,20-21H |
| Smiles | C1=CC2=C(C=C1O)OC(C(C2=O)O)C3=CC(=C(C(=C3)O)O)O |
| Nring | 3.0 |
| 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 Adenanthera Pavonina (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Robinia Pseudoacacia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all