Demethylvestitol
PubChem CID: 585939
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| Compound Synonyms | Demethylvestitol, 65332-45-8, 2',4',7-Trihydroxyisoflavan, 7,2',4'-Trihydroxyisoflavan, Demethylvestitol, (+/-)-, 4-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)benzene-1,3-diol, 1,3-Benzenediol, 4-(3,4-dihydro-7-hydroxy-2H-1-benzopyran-3-yl)-, 3YG211N26G, UNII-3YG211N26G, Pipecuronium, Dibromide, (+/-)-demethylvestitol, UNII:3YG211N26G, SCHEMBL9276561, CHEBI:174377, CJZBXHPHEBCWLV-UHFFFAOYSA-N, Pipecuronium bromide (USAN/INN), DTXSID101316570, HY-N3725, QCA33245, LMPK12080027, AKOS032948995, Pipecuronium bromide [USAN:BAN:INN], DA-78782, CS-0024119, G79159, Q27258206, 3,4-Dihydro-3-(2,4-dihydroxyphenyl)-7-hydroxy-2H-1-benzopyran, 4-(7-Hydroxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzenediol #, 4-(3,4-Dihydro-7-hydroxy-2H-1-benzopyran-4-yl)-1,3-benzenediol, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | Occcccc6)OCCC6)cccccc6O)))O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Isoflavonoids |
| Description | Isolated from Lablab niger (hyacinth bean) and Phaseolus vulgaris (kidney bean). Demethylvestitol is found in many foods, some of which are green bean, scarlet bean, common bean, and pulses. |
| Scaffold Graph Node Level | C1CCC(C2COC3CCCCC3C2)CC1 |
| Classyfire Subclass | Isoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 309.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309 |
| Iupac Name | 4-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)benzene-1,3-diol |
| Class | Isoflavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Isoflavans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O4 |
| Scaffold Graph Node Bond Level | c1ccc(C2COc3ccccc3C2)cc1 |
| Inchi Key | CJZBXHPHEBCWLV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3,4-Dihydro-3-(2,4-dihydroxyphenyl)-7-hydroxy-2H-1-benzopyran, 4-(3,4-Dihydro-7-hydroxy-2H-1-benzopyran-4-yl)-1,3-benzenediol, 9CI, 7,2',4'-Trihydroxyisoflavan, Arduan, Arduan (TN), Demethylvestitol, Pipecurium bromide, Pipecuronio bromuro, Pipecuronium, Pipecuronium bromide, Pipecuronium bromide (usan/inn), Pipecuronium bromide [usan:ban:inn], Pipecuronium, dibromide, Pipecuronium dibromide, (17 alpha)-isomer, Pipecuronium dibromide, (3 beta)-isomer, Pipecuronium dibromide, dihydrate, Pipecurium, Bromide, pipecurium, Bromide, pipecuronium, Pipecuronium dibromide, (16 alpha)-isomer, Dibromide pipecuronium, Dibromide, dihydrate pipecuronium, Dihydrate pipecuronium dibromide, 3,4-dihydro-3-(2,4-Dihydroxyphenyl)-7-hydroxy-2H-1-benzopyran, 4-(3,4-dihydro-7-Hydroxy-2H-1-benzopyran-4-yl)-1,3-benzenediol, 9ci, pipecuronio Bromuro, demethylvesititol, demethylvestitol |
| Esol Class | Soluble |
| Functional Groups | cO, cOC |
| Compound Name | Demethylvestitol |
| Kingdom | Organic compounds |
| Exact Mass | 258.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 258.269 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H14O4/c16-11-3-4-13(14(18)6-11)10-5-9-1-2-12(17)7-15(9)19-8-10/h1-4,6-7,10,16-18H,5,8H2 |
| Smiles | C1C(COC2=C1C=CC(=C2)O)C3=C(C=C(C=C3)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isoflavanols |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Phaseolus Coccineus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vigna Mungo (Plant) Rel Props:Reference:ISBN:9788172363178