3,3',4,5'-Tetrahydroxy-4',5-diprenylbibenzyl
PubChem CID: 10362492
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| Compound Synonyms | CHEMBL465164, 3,3',4,5'-tetrahydroxy-4',5-diprenylbibenzyl |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Monomeric stilbenes |
| Deep Smiles | CC=CCccO)cccc6O)))CCcccO)ccc6)CC=CC)C)))))O)))))))))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(CCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5-[2-[3,5-dihydroxy-4-(3-methylbut-2-enyl)phenyl]ethyl]-3-(3-methylbut-2-enyl)benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H30O4 |
| Scaffold Graph Node Bond Level | c1ccc(CCc2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRPUARBDPKCBGO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.151 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.993 |
| Synonyms | alphaalpha-dihydro-3534-tetrahydroxy-45-diisopentenylstilbene |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, cO |
| Compound Name | 3,3',4,5'-Tetrahydroxy-4',5-diprenylbibenzyl |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 382.5 |
| 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 | -6.205742857142857 |
| Inchi | InChI=1S/C24H30O4/c1-15(2)5-9-19-11-17(14-23(27)24(19)28)7-8-18-12-21(25)20(22(26)13-18)10-6-16(3)4/h5-6,11-14,25-28H,7-10H2,1-4H3 |
| Smiles | CC(=CCC1=C(C(=CC(=C1)CCC2=CC(=C(C(=C2)O)CC=C(C)C)O)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