Hispaglabridin A
PubChem CID: 442774
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| Compound Synonyms | Hispaglabridin A, 68978-03-0, UNII-DQ76ZS34U8, CHEBI:5730, DQ76ZS34U8, 4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol, 4-((R)-8,8-Dimethyl-3,4-dihydro-2H,8H-benzo(1,2-b:4,3-b')dipyran-3-yl)-2-(3-methyl-but-2-enyl)-benzene-1,3-diol, 1,3-BENZENEDIOL, 4-((3R)-3,4-DIHYDRO-8,8-DIMETHYL-2H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-3-YL)-2-(3-METHYL-2-BUTEN-1-YL)-, 4-((3R)-8,8-dimethyl-3,4-dihydro-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol, 4-((R)-8,8-Dimethyl-3,4-dihydro-2H,8H-benzo[1,2-b:4,3-b']dipyran-3-yl)-2-(3-methyl-but-2-enyl)-benzene-1,3-diol, 4-[(3R)-8,8-dimethyl-3,4-dihydro-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol, CHEMBL464581, SCHEMBL24074935, DTXSID00988738, BDBM50267181, LMPK12080013, HY-142099, CS-0375784, Q27106874, 4-(8,8-Dimethyl-3,4-dihydro-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl)-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3C(CCC4CCCCC43)C2)CC1 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | CC=CCccO)cccc6O))[C@@H]COccC6)cccc6C=CCO6)C)C))))))))))))))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1CCC(C2COC3C(CCC4OCCCC43)C2)CC1 |
| Classyfire Subclass | Pyranoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 635.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P18031, P14679, Q16236 |
| Iupac Name | 4-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT178 |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H28O4 |
| Scaffold Graph Node Bond Level | C1=Cc2c(ccc3c2OCC(c2ccccc2)C3)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HZHXMXSXYQCAIG-KRWDZBQOSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.36 |
| Logs | -3.203 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.709 |
| Synonyms | hispaglabridin a |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, cC=CC, cO, cOC |
| Compound Name | Hispaglabridin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 392.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.048275896551725 |
| Inchi | InChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3/t17-/m0/s1 |
| Smiles | CC(=CCC1=C(C=CC(=C1O)[C@H]2CC3=C(C4=C(C=C3)OC(C=C4)(C)C)OC2)O)C |
| Nring | 4.0 |
| 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 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 Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all