Diffutin
PubChem CID: 442352
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| Compound Synonyms | Diffutin, 89289-91-8, C09636, (2S,3R,4S,5S,6R)-2-[[(2S)-2-(3,4-dimethoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, AC1L9CNN, SureCN4740038, KG8Q5D3TT5, CHEBI:4536, SCHEMBL4740038, DTXSID301008743, (2S,3R,4S,5S,6R)-2-(((S)-2-(3,4-Dimethoxyphenyl)-7-hydroxychroman-5-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, (2S,3R,4S,5S,6R)-2-{[(2S)-2-(3,4-dimethoxyphenyl)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol, Q5275447, (2S)-2-(3,4-Dimethoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-5-yl beta-D-glucopyranoside, (2S)-2-(3,4-DIMETHOXYPHENYL)-3,4-DIHYDRO-7-HYDROXY-2H-1-BENZOPYRAN-5-YL .BETA.-D-GLUCOPYRANOSIDE, (2S)-2-(3,4-dimethoxyphenyl)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-5-yl beta-D-glucopyranoside, (2S,3R,4S,5S,6R)-2-[(2S)-2-(3,4-dimethoxyphenyl)-7-hydroxy-chroman-5-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol, .BETA.-D-GLUCOPYRANOSIDE, 2-(3,4-DIMETHOXYPHENYL)-3,4-DIHYDRO-7-HYDROXY-2H-1-BENZOPYRAN-5-YL, (S)-, beta-D-Glucopyranoside, (2S)-2-(3,4-dimethoxyphenyl)-3,4-dihydro-7-hydroxy-2H-1-benzopyran-5-yl |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CC(C4CCCCC4)CCC23)CC1 |
| Np Classifier Class | Flavans |
| Deep Smiles | OC[C@H]O[C@@H]OcccO)ccc6CC[C@H]O6)cccccc6)OC)))OC))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CCC3C(OC4CCCCO4)CCCC3O2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 622.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(2S)-2-(3,4-dimethoxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H28O10 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCc3c(OC4CCCCO4)cccc3O2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZNWIOJJMPZWSQO-YRDUZITASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4782608695652174 |
| Logs | -3.688 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.578 |
| Synonyms | diffutin |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC, cO[C@@H](C)OC |
| Compound Name | Diffutin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 464.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3739863090909097 |
| Inchi | InChI=1S/C23H28O10/c1-29-15-5-3-11(7-18(15)30-2)14-6-4-13-16(31-14)8-12(25)9-17(13)32-23-22(28)21(27)20(26)19(10-24)33-23/h3,5,7-9,14,19-28H,4,6,10H2,1-2H3/t14-,19+,20+,21-,22+,23+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Canscora Diffusa (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Hoppea Dichotoma (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all