(1S,4aR,5S,7aS)-1,4a,5,7a-Tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl 6-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranoside
PubChem CID: 101085816
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| Compound Synonyms | DTXSID101102674, (1S,4aR,5S,7aS)-1,4a,5,7a-Tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl 6-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 228.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CCCC4CCCC43)C2)CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OCC=C[C@H][C@H][C@@H]5[C@@H]OC=C6)))O[C@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCC2CCCC(OC3OCCC4CCCC43)O2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[(1S,4aR,5S,7aS)-5-hydroxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H32O14 |
| Scaffold Graph Node Bond Level | C1=CC2C(C=COC2OC2CCCC(COC3CCCCO3)O2)C1 |
| Inchi Key | NOVFAHFRCMKDBE-HIKVWFBOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 6'-0-beta-glucosylaucubin |
| Esol Class | Highly soluble |
| Functional Groups | CC(C)=CC, CO, CO[C@@H](C)OC, CO[C@H](C)O[C@H]1CCC=CO1 |
| Compound Name | (1S,4aR,5S,7aS)-1,4a,5,7a-Tetrahydro-5-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-1-yl 6-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranoside |
| Exact Mass | 508.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 508.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C21H32O14/c22-4-7-3-9(24)8-1-2-31-19(12(7)8)35-21-18(30)16(28)14(26)11(34-21)6-32-20-17(29)15(27)13(25)10(5-23)33-20/h1-3,8-30H,4-6H2/t8-,9+,10+,11+,12+,13+,14+,15-,16-,17+,18+,19-,20+,21-/m0/s1 |
| Smiles | C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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 Plantago Major (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279