Cyclopenta[c]pyran-1(3H)-one, 6-(beta-D-glucopyranosyloxy)hexahydro-4,7-dimethyl-, (4R,4aR,6R,7R,7aS)-
PubChem CID: 14020067
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| Compound Synonyms | Cyclopenta[c]pyran-1(3H)-one, 6-(beta-D-glucopyranosyloxy)hexahydro-4,7-dimethyl-, (4R,4aR,6R,7R,7aS)-, 114076-56-1, DTXSID401114682, Cyclopenta[c]pyran-1(3H)-one, 6-(I(2)-D-glucopyranosyloxy)hexahydro-4,7-dimethyl-, (4R,4aR,6R,7R,7aS)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC(CC3CCCCC3)CC12 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OCCOCOCCCCC5C))C=O)OCC6C))))))))))CCC6O))O))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Nepeta cataria (catnip). Nepetaside is found in tea and herbs and spices. |
| Scaffold Graph Node Level | OC1OCCC2CC(OC3CCCCO3)CC21 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 471.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H26O8 |
| Scaffold Graph Node Bond Level | O=C1OCCC2CC(OC3CCCCO3)CC12 |
| Inchi Key | CUIDBUWFCFYEPL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | (-)-Nepetaside, nepetaside |
| Esol Class | Very soluble |
| Functional Groups | CO, COC(C)=O, COC(C)OC |
| Compound Name | Cyclopenta[c]pyran-1(3H)-one, 6-(beta-D-glucopyranosyloxy)hexahydro-4,7-dimethyl-, (4R,4aR,6R,7R,7aS)- |
| Kingdom | Organic compounds |
| Exact Mass | 346.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 346.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H26O8/c1-6-5-22-15(21)11-7(2)9(3-8(6)11)23-16-14(20)13(19)12(18)10(4-17)24-16/h6-14,16-20H,3-5H2,1-2H3 |
| Smiles | CC1COC(=O)C2C1CC(C2C)OC3C(C(C(C(O3)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Terpene glycosides |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Nepeta Cataria (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138