Inerminoside C
PubChem CID: 6443521
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| Compound Synonyms | Inerminoside C, 160492-62-6, 1-[3-[3,4-dihydroxy-4-[[(E)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid, 2'-O-(5''-O-(8-Hydroxy-2,6-dimethyl-2-octenoyl)apiofuranosyl)gardoside, 2'-O-(5''--O-(8-hydroxy-2,6-dimethyl-2-octenoyl)apiofuranosyl)gardoside, Cyclopenta(c)pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-6-hydroxy-1-((2-O-(5-O-(8-hydroxy-2,6-dimethyl-1-oxo-2-octenyl)-D-apio-beta-D-furanosyl)-beta-D-glucopyranosyl)oxy)-7-methylene- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 251.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCC(CC3CCCCC3CC3CCCC3)C12 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OCCCCC/C=C/C=O)OCCO)COCC5O))OCCOCCC6O))O))CO))))OCOC=CCC6C=C)CC5)O)))))C=O)O)))))))))))))))))C)))))C |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | CC1CCC2CCOC(OC3OCCCC3OC3CCCO3)C12 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[3-[3,4-dihydroxy-4-[[(E)-8-hydroxy-2,6-dimethyloct-2-enoyl]oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| Nih Violation | True |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.6 |
| Is Pains | False |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H46O16 |
| Scaffold Graph Node Bond Level | C=C1CCC2C=COC(OC3OCCCC3OC3CCCO3)C12 |
| Inchi Key | DXKBUDRBDSPMIW-GIDUJCDVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | inerminoside c(2'-o-[5"-o-(8-hydroxy-2,6-dimethyl-2(e)-octenoyl)β-d-apiofuranosyl]-gardoside) |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, C=C(C)C, CO, COC(C)OC, COC(C)OC1CCC(C(=O)O)=CO1 |
| Compound Name | Inerminoside C |
| Exact Mass | 674.279 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 674.279 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 674.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C31H46O16/c1-14(7-8-32)5-4-6-15(2)27(40)43-12-31(41)13-44-30(25(31)37)46-24-23(36)22(35)20(10-33)45-29(24)47-28-21-16(3)19(34)9-17(21)18(11-42-28)26(38)39/h6,11,14,17,19-25,28-30,32-37,41H,3-5,7-10,12-13H2,1-2H3,(H,38,39)/b15-6+ |
| Smiles | CC(CC/C=C(\C)/C(=O)OCC1(COC(C1O)OC2C(C(C(OC2OC3C4C(CC(C4=C)O)C(=CO3)C(=O)O)CO)O)O)O)CCO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Volkameria Inermis (Plant) Rel Props:Reference:ISBN:9788172362133