alpha,alpha'-Dihydro-3,5,4'-trihydroxy-4,5'-diisopentenylstilbene
PubChem CID: 637247
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| Compound Synonyms | CHEMBL460335, SCHEMBL18291008, alpha,alpha'-Dihydro-3,5,4'-trihydroxy-4,5'-diisopentenylstilbene, Dihydrostilbene base + 3O, 2Prenyl, 3,4',5-trihydroxy-3',4-diprenylbibenzyl, 1,3-benzenediol, 5-[2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]ethyl]-2-(3-methyl-2-butenyl)-, 5-{2-[4-Hydroxy-3-(3-methyl-but-2-enyl)-phenyl]-ethyl}-2-(3-methyl-but-2-enyl)-benzene-1,3-diol, 5-{2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]ethyl}-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol, InChI=1/C24H30O3/c1-16(2)5-10-20-13-18(9-12-22(20)25)7-8-19-14-23(26)21(24(27)15-19)11-6-17(3)4/h5-6,9,12-15,25-27H,7-8,10-11H2,1-4H |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Monomeric stilbenes |
| Deep Smiles | CC=CCccO)cccc6O)))CCcccccc6)CC=CC)C)))))O)))))))))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(CCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H30O3 |
| Scaffold Graph Node Bond Level | c1ccc(CCc2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UMBTUNCDJTWDLW-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.274 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.546 |
| Synonyms | alphaalpha-dihydro-354-trihydroxy-45-diisopentenylstilbene |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, cO |
| Compound Name | alpha,alpha'-Dihydro-3,5,4'-trihydroxy-4,5'-diisopentenylstilbene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 366.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.34509508888889 |
| Inchi | InChI=1S/C24H30O3/c1-16(2)5-10-20-13-18(9-12-22(20)25)7-8-19-14-23(26)21(24(27)15-19)11-6-17(3)4/h5-6,9,12-15,25-27H,7-8,10-11H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=CC(=C1)CCC2=CC(=C(C(=C2)O)CC=C(C)C)O)O)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all