Torosaflavone A
PubChem CID: 44257658
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| Compound Synonyms | Torosaflavone A, 6-[(2R,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one, 6-((2R,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl)-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one, CHEBI:168362, LMPK12110202, 124961-70-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3)CC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | Occcccc6))ccc=O)cco6)cccc6O))[C@H]C[C@@H]O)[C@H]CO6)C))O))))))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCC(C3CCCCO3)CC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 6-[(2R,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O8 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NORMTIXLPBZOKX-FYNQTZHUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.067 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.282 |
| Synonyms | torosaflavone a |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cO, coc |
| Compound Name | Torosaflavone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 400.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.159350462068966 |
| Inchi | InChI=1S/C21H20O8/c1-9-20(26)14(25)8-16(28-9)18-13(24)7-17-19(21(18)27)12(23)6-15(29-17)10-2-4-11(22)5-3-10/h2-7,9,14,16,20,22,24-27H,8H2,1H3/t9?,14-,16-,20+/m1/s1 |
| Smiles | CC1[C@@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC=C(C=C4)O)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Drymaria Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all