Taxicatin
PubChem CID: 90479391
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| Compound Synonyms | taxicatin, Taxicatin [MI], 90-71-1, 3,5-Dimethoxyphenol glucoside, UNII-B34E0338PZ, B34E0338PZ, 3,5-dimethoxyphenyl-beta-d-glucopyranoside, beta-D-Glucopyranoside, 3,5-dimethoxyphenyl, (2S,3R,4S,5S,6R)-2-(3,5-DIMETHOXYPHENOXY)-6-(HYDROXYMETHYL)OXANE-3,4,5-TRIOL, .BETA.-D-GLUCOPYRANOSIDE, 3,5-DIMETHOXYPHENYL, DTXSID30877606, DTXCID201015680, MT65346, Q27274297, (2S,3R,4S,5S,6R)-2-(3,5-Dimethoxyphenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Acyl phloroglucinols |
| Deep Smiles | OC[C@H]O[C@@H]OcccOC))ccc6)OC))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2CCCCO2)CC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-(3,5-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20O8 |
| Scaffold Graph Node Bond Level | c1ccc(OC2CCCCO2)cc1 |
| Inchi Key | JDTIMXKVYWJWHE-RKQHYHRCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | taxicatin |
| Esol Class | Very soluble |
| Functional Groups | CO, cOC, cO[C@@H](C)OC |
| Compound Name | Taxicatin |
| Exact Mass | 316.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 316.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H20O8/c1-19-7-3-8(20-2)5-9(4-7)21-14-13(18)12(17)11(16)10(6-15)22-14/h3-5,10-18H,6H2,1-2H3/t10-,11-,12+,13-,14-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phloroglucinols |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Reference:ISBN:9788171360536