Racemoflavone
PubChem CID: 14162622
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| Compound Synonyms | Racemoflavone, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8,8-dimethylpyrano(2,3-h)chromen-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one, LMPK12110796, 106055-12-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccccc6O))))ccc=O)cco6)cC=CCOc6cc%10O)))))C)C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12 |
| Classyfire Subclass | Pyranoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H18O6 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC=C3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AGOMJPUUTGWSSH-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.503 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.44 |
| Synonyms | racemoflavone, racemoflavone[8,8-dimethyl-5-hydroxy-2-(4'-hydroxy-3'-methoxyphenyl)-4h,8h-benzo-(1,2-b_3,4-b')dipyran-4-one] |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cO, cOC, coc |
| Compound Name | Racemoflavone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| 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 |
| Esol | -4.389906318518519 |
| Inchi | InChI=1S/C21H18O6/c1-21(2)7-6-12-17(27-21)10-15(24)19-14(23)9-16(26-20(12)19)11-4-5-13(22)18(8-11)25-3/h4-10,22,24H,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C=C(C3=C2OC(=CC3=O)C4=CC(=C(C=C4)O)OC)O)C |
| Nring | 4.0 |
| 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 Atalantia Racemosa (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Boswellia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ulmus Pumila (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all