Inerminoside D
PubChem CID: 190952
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| Compound Synonyms | Inerminoside D, 160492-63-7, 2'-O-(5''-O-(4-Hydroxybenozyl)apiofuranosyl)mussaenosidic acid, 1-[3-[3,4-dihydroxy-4-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid, Cyclopenta(c)pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-7-hydroxy-1-((2-O-(5-O-(4-hydroxybenzoyl)-D-apio-beta-D-furanosyl)-beta-D-glucopyranosyl)oxy)-7-methyl-, (1S-(1alpha,4aalpha,7alpha,7aalpha))-, DTXSID70936322, 1-{[2-O-(3,4-Dihydroxy-4-{[(4-hydroxybenzoyl)oxy]methyl}oxolan-2-yl)hexopyranosyl]oxy}-7-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid |
|---|---|
| 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 | CC(CCC1CCC(CC2CCCCC2CC2CCCC3CCCC32)C1)C1CCCCC1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | OCCOCOCOC=CCC6CC)O)CC5)))))C=O)O)))))))CCC6O))O))OCOCCC5O))O)COC=O)cccccc6))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OCC1COC(OC2CCCOC2OC2OCCC3CCCC32)C1)C1CCCCC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[3-[3,4-dihydroxy-4-[(4-hydroxybenzoyl)oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H36O16 |
| Scaffold Graph Node Bond Level | O=C(OCC1COC(OC2CCCOC2OC2OC=CC3CCCC32)C1)c1ccccc1 |
| Inchi Key | CFEHXHKHKXLAMI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | inerminoside d(2'-o-[5"-o-(p-hydroxybenzoyl)β-d-apiofuranosyl]-mussaenosidic acid) |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)OC, COC(C)OC1CCC(C(=O)O)=CO1, cC(=O)OC, cO |
| Compound Name | Inerminoside D |
| Exact Mass | 628.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 628.2 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 628.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H36O16/c1-27(37)7-6-14-15(22(34)35)9-39-24(17(14)27)44-25-20(19(32)18(31)16(8-29)42-25)43-26-21(33)28(38,11-41-26)10-40-23(36)12-2-4-13(30)5-3-12/h2-5,9,14,16-21,24-26,29-33,37-38H,6-8,10-11H2,1H3,(H,34,35) |
| Smiles | CC1(CCC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)OC4C(C(CO4)(COC(=O)C5=CC=C(C=C5)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 Volkameria Inermis (Plant) Rel Props:Reference:ISBN:9788172362133