parvisoflavones-B
PubChem CID: 14550385
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| Compound Synonyms | parvisoflavones-B, CHEMBL469632, LMPK12050310, DB-263587, 5-Hydroxy-3-(2,4-dihydroxyphenyl)-8,8-dimethyl-4h,8H-benzo[1,2-b:5,4-b']dipyran-4-one, NCGC00347527-02!7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | Occcccc6)O))ccoccc6=O))cO)ccc6)OCC=C6))C)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC3OCCCC3CC21 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H16O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YKYNYMQDXOWMDT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.15 |
| Rotatable Bond Count | 1.0 |
| Synonyms | parvisoflavone b |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cO, cOC, coc |
| Compound Name | parvisoflavones-B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 352.3 |
| 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 | -4.177905015384616 |
| Inchi | InChI=1S/C20H16O6/c1-20(2)6-5-12-15(26-20)8-16-17(18(12)23)19(24)13(9-25-16)11-4-3-10(21)7-14(11)22/h3-9,21-23H,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C(=CO3)C4=C(C=C(C=C4)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Calotropis Procera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729