3,3',5'-Trihydroxy-4-methoxy-5-prenylbibenzyl
PubChem CID: 11023938
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| Compound Synonyms | CHEMBL465043, 3,3',5'-trihydroxy-4-methoxy-5-prenylbibenzyl |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Monomeric stilbenes |
| Deep Smiles | COccO)cccc6CC=CC)C))))))CCcccO)ccc6)O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(CCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| 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-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]ethyl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O4 |
| Scaffold Graph Node Bond Level | c1ccc(CCc2ccccc2)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CUVVBEWXVFROAW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3 |
| Logs | -3.401 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.96 |
| Synonyms | alphaalpha-dihydro-353-trihydroxy-4-methoxy-5-isopentenylstilbene |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, cO, cOC |
| Compound Name | 3,3',5'-Trihydroxy-4-methoxy-5-prenylbibenzyl |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| 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 | -4.9812296 |
| Inchi | InChI=1S/C20H24O4/c1-13(2)4-7-16-8-14(11-19(23)20(16)24-3)5-6-15-9-17(21)12-18(22)10-15/h4,8-12,21-23H,5-7H2,1-3H3 |
| Smiles | CC(=CCC1=C(C(=CC(=C1)CCC2=CC(=CC(=C2)O)O)O)OC)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