Hispaglabridin B
PubChem CID: 15228661
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| Compound Synonyms | Hispaglabridin B, 68978-02-9, UNII-3386OSM882, 3386OSM882, 2H-1-Benzopyran-5-ol, 6-((3R)-3,4-dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-2,2-dimethyl-, 2H-1-Benzopyran-5-ol, 6-(3,4-dihydro-8,8-dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-3-yl)-2,2-dimethyl-, (R)-, 2H,8H-Benzo(1,2-b:3,4-b')dipyran, 2H-1-benzopyran-5-ol deriv., CHEMBL464582, DTXSID201316642, BDBM50496208, Q27256248, 6-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-2,2-dimethylchromen-5-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC(C3CCC4C(CCC5CCCCC54)C3)CCC2C1 |
| Deep Smiles | Occcccc6C=CCO6)C)C))))))))[C@@H]COccC6)cccc6C=CCO6)C)C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1COC2CCC(C3COC4C(CCC5OCCCC54)C3)CC2C1 |
| Classyfire Subclass | Pyranoisoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | B4URF0, P18031, P14679, Q16236 |
| Iupac Name | 6-[(3R)-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-f]chromen-3-yl]-2,2-dimethylchromen-5-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H26O4 |
| Scaffold Graph Node Bond Level | C1=Cc2cc(C3COc4c(ccc5c4C=CCO5)C3)ccc2OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CJUFYKORDZSOLF-INIZCTEOSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.36 |
| Logs | -3.176 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.324 |
| Synonyms | hispaglabridin b |
| Esol Class | Moderately soluble |
| Functional Groups | cC=CC, cO, cOC |
| Compound Name | Hispaglabridin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 390.5 |
| 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 | -5.758276696551724 |
| Inchi | InChI=1S/C25H26O4/c1-24(2)11-9-18-20(28-24)8-6-17(22(18)26)16-13-15-5-7-21-19(23(15)27-14-16)10-12-25(3,4)29-21/h5-12,16,26H,13-14H2,1-4H3/t16-/m0/s1 |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2O)[C@H]3CC4=C(C5=C(C=C4)OC(C=C5)(C)C)OC3)C |
| Nring | 5.0 |
| 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