Merremoside D
PubChem CID: 195155
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| Compound Synonyms | Merremoside D, Merremoside-D, 115655-78-2, [4,5-dihydroxy-6-[5-hydroxy-2-methyl-4-(2-methylpropanoyloxy)-6-[(24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate, Hexadecanoic acid, 11-((O-6-deoxy-4-O-(2-methyl-1-oxopropyl)-alpha-L-mannopyranosyl-(1-4)-O-6-deoxy-3-O-(2-methyl-1-oxopropyl)-alpha-L-mannopyranosyl-(1-4)-O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-6-deoxy-alpha-L-mannopyranosyl)) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 274.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCCCCCCCCC2CCC(CC2)CC2CCC(CC3CCC(CC4CCCCC4)CC3)C(C1)C2 |
| Np Classifier Class | Resin glycosides |
| Deep Smiles | CCCCCCCCCCCCCCCC=O)OCCCOCCOCO%21)CO)C6O)))))C))))OCC)C6OCOCC)CCC6O))OC=O)CC)C)))))OCOCC)CCC6O))O))OC=O)CC)C))))))))))))))))))O |
| Heavy Atom Count | 68.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCCCCCCCOC2CCC(CO2)OC2CC(O1)C(OC1CCC(OC3CCCCO3)CO1)CO2 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4,5-dihydroxy-6-[5-hydroxy-2-methyl-4-(2-methylpropanoyloxy)-6-[(24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C48H82O20 |
| Scaffold Graph Node Bond Level | O=C1CCCCCCCCCCOC2CCC(CO2)OC2CC(O1)C(OC1CCC(OC3CCCCO3)CO1)CO2 |
| Inchi Key | VTFUTZVTYIBPGV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | merremoside d |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC(C)=O, COC(C)OC |
| Compound Name | Merremoside D |
| Exact Mass | 978.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 978.54 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 979.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C48H82O20/c1-10-11-17-20-29-21-18-15-13-12-14-16-19-22-30(49)63-41-35(54)47(66-38-26(7)58-45(62-29)33(52)32(38)51)60-27(8)39(41)68-48-36(55)42(65-44(57)24(4)5)40(28(9)61-48)67-46-34(53)31(50)37(25(6)59-46)64-43(56)23(2)3/h23-29,31-42,45-48,50-55H,10-22H2,1-9H3 |
| Smiles | CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)OC(=O)C(C)C)O)O)OC(=O)C(C)C)O)C)OC5C(OC(O1)C(C5O)O)C)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Merremia Mammosa (Plant) Rel Props:Reference:ISBN:9788172362461