(2S,3R,4S,5S,6R)-2-[[(1S,7S,7aS)-7-hydroxy-7-methyl-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101664499
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCC32)CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=CC=CC[C@][C@@H]95)C)O))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2OCCC3CCCC32)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(1S,7S,7aS)-7-hydroxy-7-methyl-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O8 |
| Scaffold Graph Node Bond Level | C1=CC2=CCCC2C(OC2CCCCO2)O1 |
| Inchi Key | CRKMUAHMCAMOAU-AMTOUNBVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | tomentoside |
| Esol Class | Very soluble |
| Functional Groups | CC=C1C=CO[C@@H](O[C@@H](C)OC)C1, CO |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(1S,7S,7aS)-7-hydroxy-7-methyl-6,7a-dihydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Exact Mass | 330.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 330.33 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O8/c1-15(20)4-2-7-3-5-21-13(9(7)15)23-14-12(19)11(18)10(17)8(6-16)22-14/h2-3,5,8-14,16-20H,4,6H2,1H3/t8-,9-,10-,11+,12-,13+,14+,15+/m1/s1 |
| Smiles | C[C@@]1(CC=C2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)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 Paulownia Tomentosa (Plant) Rel Props:Reference:ISBN:9788185042145