Glabrone
PubChem CID: 5317652
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| Compound Synonyms | Glabrone, 60008-02-8, Morusin hydroperoxide, Eurycarpin B, UNII-9U4M81SWUK, 7-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)chromen-4-one, 9U4M81SWUK, DTXSID30208714, 4H-1-Benzopyran-4-one, 7-hydroxy-3-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-, 5',7-Dihydroxy-2',2'-dimethyl-2'H,4H-[3,6'-bichromen]-4-one, 7,2'-dihydroxy-6'',6''-dimethylpyrano-(2'',3''-4',3')isoflavone, MLS000697613, CHEMBL600457, DTXCID80131205, CHEBI:175272, HMS2268B14, C20H16O5, HY-N4194, KCA00802, BDBM50441624, LMPK12050074, AKOS037515325, DA-53568, MS-25093, SMR000470947, CS-0032388, G16929, Q27273226, 7-hydroxy-3-(5-hydroxy-2,2-dimethyl-chromen-6-yl)chromen-4-one, 7-Hydroxy-3-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-4H-1-benzopyran-4-one, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCC2CCCCC2C1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | Occcccc6)occc6=O))cccccc6O))C=CCO6)C)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoflavonoids |
| Description | Glabrone, also known as eurycarpin b or morusin hydroperoxide, is a member of the class of compounds known as pyranoisoflavonoids. Pyranoisoflavonoids are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. Thus, glabrone is considered to be a flavonoid lipid molecule. Glabrone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Glabrone can be found in common bean and scarlet bean, which makes glabrone a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | OC1C(C2CCC3OCCCC3C2)COC2CCCCC21 |
| Classyfire Subclass | Pyranoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031, B4URF0, Q16236, P14679 |
| Iupac Name | 7-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-6-yl)chromen-4-one |
| Prediction Hob | 1.0 |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT178 |
| Xlogp | 3.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Pyranoisoflavonoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H16O5 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccc3c(c2)C=CCO3)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | COLMVFWKLOZOOP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.15 |
| Logs | -3.354 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 3.101 |
| Synonyms | 7-Hydroxy-3-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-4H-1-benzopyran-4-one, 9ci, Eurycarpin b, Morusin hydroperoxide, 7,2'-Dihydroxy-6'',6''-dimethylpyrano-(2'',3''-4',3')isoflavone, glabrone |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cC=CC, cO, cOC, coc |
| Compound Name | Glabrone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 336.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.970926600000001 |
| Inchi | InChI=1S/C20H16O5/c1-20(2)8-7-14-16(25-20)6-5-12(18(14)22)15-10-24-17-9-11(21)3-4-13(17)19(15)23/h3-10,21-22H,1-2H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2O)C3=COC4=C(C3=O)C=CC(=C4)O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyranoisoflavonoids |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Kansuensis (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 Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Phaseolus Coccineus (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all