Enterodiol
PubChem CID: 115089
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| Compound Synonyms | Enterodiol, (-)-Enterodiol, 80226-00-2, rac Enterodiol, Arbo 9, (2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol, BZF4X2AWRP, UNII-BZF4X2AWRP, CCRIS 8460, DTXSID0047876, 77756-22-0, DTXCID0027852, CHEBI:81556, 1,4-Butanediol, 2,3-bis((3-hydroxyphenyl)methyl)-, (2R,3R)-, ( inverted exclamation markA)-Enterodiol, 1,4-Butanediol, 2,3-bis((3-hydroxyphenyl)methyl)-, (R-(R*,R*))-, (2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]-1,4-Butanediol, [R-(R*,R*)]-2,3-bis[(3-hydroxyphenyl)methyl]-1,4-Butanediol, (2R,3R)-2,3-BIS((3-HYDROXYPHENYL)METHYL)BUTANE-1,4-DIOL, (2R,3R)-2,3-Bis((3-hydroxyphenyl)methyl)-1,4-butanediol, (R-(R*,r*))-2,3-bis((3-hydroxyphenyl)methyl)-1,4-butanediol, (2R,3R)-rel-2,3-Bis[(3-hydroxyphenyl)methyl]-1,4-butanediol, (R*,R*)-(+/-)-2,3-Bis[(3-hydroxyphenyl)methyl]-1,4-butanediol, , 3,3'-(2,3-Bis(hydroxymethyl)butane-1,4-diyl)diphenol, 3,3'-[2,3-Bis(hydroxymethyl)butane-1,4-diyl]diphenol, SCHEMBL120183, CHEMBL471076, 4,4',9,9'-Tetrahydroxylignan, DWONJCNDULPHLV-HOTGVXAUSA-N, Tox21_200247, AKOS040734363, FE65332, HY-108695B, NCGC00248577-01, NCGC00257801-01, DA-63217, CAS-80226-00-2, HY-108695, CS-0029990, CS-0881813, NS00076968, C18166, Q5380230, (2R,3R)-2,3-bis(3-hydroxybenzyl)butane-1,4-diol, 634-752-1 |
|---|---|
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 279.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P02766, P10275 |
| Iupac Name | (2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol |
| Prediction Hob | 1.0 |
| Class | Dibenzylbutane lignans |
| Xlogp | 2.6 |
| Superclass | Lignans, neolignans and related compounds |
| Subclass | Dibenzylbutanediol lignans |
| Molecular Formula | C18H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DWONJCNDULPHLV-HOTGVXAUSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.59 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Logd | 2.276 |
| Synonyms | (-)-Enterodiol, (2R,3R)-2,3-Bis[(3-hydroxyphenyl)methyl]-1,4-butanediol, Arbo 9, [R-(R*,r*)]-2,3-bis[(3-hydroxyphenyl)methyl]-1,4-butanediol, 2,3-Bis(3'-hydroxybenzyl)butane-1,4-diol, 2,3-BHBBD, 2,3-Bis(3-hydroxybenzyl)butane-1,4-diol, Enterodiol |
| Compound Name | Enterodiol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 302.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -3.2754303636363638 |
| Inchi | InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1 |
| Smiles | C1=CC(=CC(=C1)O)C[C@@H](CO)[C@@H](CC2=CC(=CC=C2)O)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Dibenzylbutanediol lignans |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all