Glyasperin D
PubChem CID: 480860
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| Compound Synonyms | Glyasperin D, 142561-10-2, CHEBI:69084, T6ZF2ZY8CW, 4-((R)-5,7-Dimethoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-3-yl)-benzene-1,3-diol, 4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol, 4-[(3r)-5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2h-chromen-3-yl]benzene-1,3-diol, GlyasperinD, 1,3-BENZENEDIOL, 4-((3R)-3,4-DIHYDRO-5,7-DIMETHOXY-6-(3-METHYL-2-BUTEN-1-YL)-2H-1-BENZOPYRAN-3-YL)-, 1,3-BENZENEDIOL, 4-(3,4-DIHYDRO-5,7-DIMETHOXY-6-(3-METHYL-2-BUTENYL)-2H-1-BENZOPYRAN-3-YL)-, (R)-, 4-((3R)-3,4-DIHYDRO-5,7-DIMETHOXY-6-(3-METHYL-2-BUTEN-1-YL)-2H-1-BENZOPYRAN-3-YL)-1,3-BENZENEDIOL, 4-[(R)-5,7-Dimethoxy-6-(3-methyl-but-2-enyl)-1-benzopyran-3-yl]-benzene-1,3-diol, 4-((3R)-5,7-dimethoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-chromen-3-yl)benzene-1,3-diol, UNII-T6ZF2ZY8CW, MLS000697603, CHEMBL1563332, DTXSID80931525, HMS2270J03, HY-N6975, BDBM50172095, AKOS040760428, FS-8809, NCGC00247521-01, NCGC00247521-02, DA-63812, SMR000470940, CS-0101416, Q27137423, 4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)chroman-3-yl]benzene-1,3-diol, 4-[5,7-Dimethoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]benzene-1,3-diol, NCGC00247521-02_C22H26O5_4-[(3R)-5,7-Dimethoxy-6-(3-methyl-2-buten-1-yl)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzenediol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | COccC[C@@H]COc6ccc%10CC=CC)C)))))OC)))))))cccccc6O)))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1CCC(C2COC3CCCCC3C2)CC1 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a., O75164, P39748, P84022, O75496, Q99700, P43220, Q77YF9, Q9NUW8, P37840, P14679, P18031 |
| Iupac Name | 4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT741 |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H26O5 |
| Scaffold Graph Node Bond Level | c1ccc(C2COc3ccccc3C2)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DDMAUIOCNQXFHL-AWEZNQCLSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.513 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.775 |
| Synonyms | glyasperin d |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cO, cOC |
| Compound Name | Glyasperin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.4 |
| 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 | -5.17854788888889 |
| Inchi | InChI=1S/C22H26O5/c1-13(2)5-7-17-20(25-3)11-21-18(22(17)26-4)9-14(12-27-21)16-8-6-15(23)10-19(16)24/h5-6,8,10-11,14,23-24H,7,9,12H2,1-4H3/t14-/m0/s1 |
| Smiles | CC(=CCC1=C(C=C2C(=C1OC)C[C@@H](CO2)C3=C(C=C(C=C3)O)O)OC)C |
| Nring | 3.0 |
| 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 Aspera (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 Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all