Carinol
PubChem CID: 586373
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| Compound Synonyms | Carinol, 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,2,4-triol, CHEBI:172610, 4,4',8,9,9'-Pentahydroxy-3,3'-dimethoxylignan, 2,3-Bis(4-hydroxy-3-methoxybenzyl)-1,2,4-butanetriol #, 2,3-Bis(4-hydroxy-3-methylphenyl)methyl-1,2,4-butanetriol, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCCC2CCCCC2)CC1 |
| Np Classifier Class | Dibenzylbutane lignans |
| Deep Smiles | COcccccc6O))))CCCCcccccc6)OC)))O))))))CO))O))CO |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Dibenzylbutane lignans |
| Scaffold Graph Node Level | C1CCC(CCCCC2CCCCC2)CC1 |
| Classyfire Subclass | Dibenzylbutanediol lignans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,2,4-triol |
| Class | Dibenzylbutane lignans |
| Veber Rule | True |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 1.5 |
| Superclass | Lignans, neolignans and related compounds |
| Subclass | Dibenzylbutanediol lignans |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O7 |
| Scaffold Graph Node Bond Level | c1ccc(CCCCc2ccccc2)cc1 |
| Inchi Key | INPPVVSEQRZCLJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | 2,3-Bis(4-hydroxy-3-methylphenyl)methyl-1,2,4-butanetriol, 9ci, 4,4',8,9,9'-Pentahydroxy-3,3'-dimethoxylignan, carinol |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | Carinol |
| Kingdom | Organic compounds |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O7/c1-26-18-8-13(3-5-16(18)23)7-15(11-21)20(25,12-22)10-14-4-6-17(24)19(9-14)27-2/h3-6,8-9,15,21-25H,7,10-12H2,1-2H3 |
| Smiles | COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)(CO)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Dibenzylbutanediol lignans |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Carissa Carandas (Plant) Rel Props:Reference:ISBN:9788172361150