Tristin
PubChem CID: 15736297
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| Compound Synonyms | tristin, 139101-67-0, 1,3-Benzenediol, 5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-, 5-[2-(4-HYDROXY-3-METHOXYPHENYL)ETHYL]BENZENE-1,3-DIOL, 5-(4-Hydroxy-3-methoxyphenethyl)benzene-1,3-diol, P5O, Tristin (1), CHEMBL471504, SCHEMBL18563073, BDBM246485, GLXC-16515, HY-N1117, AKOS032948854, FS-9369, 3,4',5-trihydroxy-3'-methoxy bibenzyl, DA-68358, CS-0016405, NCGC00380857-01!5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]benzene-1,3-diol |
|---|---|
| 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 | COcccCCcccO)ccc6)O))))))))ccc6O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(CCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 261.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P05979, P79208 |
| Iupac Name | 5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O4 |
| Scaffold Graph Node Bond Level | c1ccc(CCc2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KPFFMALTIRFAHW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2 |
| Logs | -2.556 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.144 |
| Synonyms | tristin |
| Esol Class | Soluble |
| Functional Groups | cO, cOC |
| Compound Name | Tristin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| 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 | -3.3644602210526315 |
| Inchi | InChI=1S/C15H16O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h4-9,16-18H,2-3H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)CCC2=CC(=CC(=C2)O)O)O |
| 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 Bulbophyllum Triste (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Cumulatum (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Dendrobium Densiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dendrobium Fimbriatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Dioscorea Opposita (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Sapindus Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all