(2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5R,6S,10S)-5,6-dihydroxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 24721154
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CC4CC4C23)CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6[C@H]O[C@H]3[C@H]6O))))))O)))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC(OC2OCCC3CC4OC4C32)OC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5R,6S,10S)-5,6-dihydroxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20O10 |
| Scaffold Graph Node Bond Level | C1=CC2CC3OC3C2C(OC2CCCCO2)O1 |
| Inchi Key | PWZIGDMWDRKORM-VYCVTKFNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | stilbericoside |
| Esol Class | Highly soluble |
| Functional Groups | CO, CO[C@H](C)O[C@H]1CCC=CO1, C[C@@H]1O[C@@H]1C |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(1R,2R,4S,5R,6S,10S)-5,6-dihydroxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Exact Mass | 348.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 348.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H20O10/c15-3-4-6(16)7(17)8(18)13(22-4)24-12-5-9-10(23-9)11(19)14(5,20)1-2-21-12/h1-2,4-13,15-20H,3H2/t4-,5+,6-,7+,8-,9-,10-,11-,12+,13+,14+/m1/s1 |
| Smiles | C1=CO[C@H]([C@H]2[C@@]1([C@@H]([C@H]3[C@@H]2O3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Thunbergia Alata (Plant) Rel Props:Reference:ISBN:9788185042145