Nepetariaside
PubChem CID: 131752511
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| Compound Synonyms | Nepetariaside, CHEBI:175434, DTXSID601117101, (1S,2R,5S)-2-[(1R)-2-(I(2)-D-Glucopyranosyloxy)-1-methylethyl]-5-methylcyclopentanecarboxylic acid, 110344-61-1, 2-methyl-5-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCC2CCCC2)CC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OCCOCOCCCCCCC5C=O)O)))C)))))C))))CCC6O))O))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Nepeta cataria (catnip). Nepetariaside is found in tea and herbs and spices. |
| Scaffold Graph Node Level | C1CCC(OCCC2CCCC2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 430.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-5-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentane-1-carboxylic acid |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H28O8 |
| Scaffold Graph Node Bond Level | C1CCC(OCCC2CCCC2)OC1 |
| Inchi Key | NCBSGBLITRBNGW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Synonyms | Daunosamine, 2-Methyl-5-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)cyclopentane-1-carboxylate, nepetariaside |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CO, COC(C)OC |
| Compound Name | Nepetariaside |
| Kingdom | Organic compounds |
| Exact Mass | 348.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 348.39 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H28O8/c1-7-3-4-9(11(7)15(21)22)8(2)6-23-16-14(20)13(19)12(18)10(5-17)24-16/h7-14,16-20H,3-6H2,1-2H3,(H,21,22) |
| Smiles | CC1CCC(C1C(=O)O)C(C)COC2C(C(C(C(O2)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:9788185042138