Flavanone, 5,7-dihydroxy-6-methoxy-
PubChem CID: 177032
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| Compound Synonyms | Dihydrooroxylin A, 18956-18-8, Flavanone, 5,7-dihydroxy-6-methoxy-, (2S)-5,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydrochromen-4-one, Dihydrooroxylin, 4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-6-methoxy-2-phenyl-, (2S)-, (S)-5,7-Dihydroxy-6-methoxy-2-phenylchroman-4-one, A5PJ4NL649, CHEMBL253465, (2S)-5,7-dihydroxy-6-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one, DTXSID90172366, HY-N8068, AKOS030531737, FS-7831, (2S)-2,3-Dihydro-5,7-dihydroxy-6-methoxy-2-phenyl-4H-1-benzopyran-4-one, (2S)-6-METHOXY-5,7-BIS(OXIDANYL)-2-PHENYL-2,3-DIHYDROCHROMEN-4-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COccO)cccc6O))C=O)C[C@H]O6)cccccc6 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 379.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-5,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O5 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QUAPPCXFYKSDSV-LBPRGKRZSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1875 |
| Logs | -3.802 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.632 |
| Synonyms | dihydrooroxylin a |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | Flavanone, 5,7-dihydroxy-6-methoxy- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.7013117428571425 |
| Inchi | InChI=1S/C16H14O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-6,8,12,18-19H,7H2,1H3/t12-/m0/s1 |
| Smiles | COC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=CC=C3)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 Durio Carinatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Oroxylum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pisonia Aculeata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rubus Idaeus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Scutellaria Lateriflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Styrax Formosanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Tribulus Alatus (Plant) Rel Props:Source_db:npass_chem_all