methyl 5-ethylidene-4-[2-[2-[8-ethylidene-17-methyl-3,11-dioxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
PubChem CID: 74193152
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| Compound Synonyms | Jasmoside, 97763-17-2, XDA76317 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 322.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCC1CC2CC(C)C3CCC(CC4CCCCC4)C(C)C3CC(C)CCC1C2)CC1CCCC(CC2CCCCC2)C1C |
| Np Classifier Class | Secoiridoid monoterpenoids |
| Deep Smiles | OCCOCOCOC=CCC6=CC)))CC=O)OCCCCOC%11=O)))CC5CCOC=O)CCC=COCC6=CC)))OCOCCO))CCC6O))O))O)))))))))C=O)OC)))))))))C)))))C)))))))))))))CCC6O))O))O |
| Heavy Atom Count | 65.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(CC(O)OCCC2CC3CC2COC(O)CC2C(C)C(OC4CCCCO4)OCC2C(O)O3)CCOC1OC1CCCCO1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1850.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 5-ethylidene-4-[2-[2-[8-ethylidene-17-methyl-3,11-dioxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H60O22 |
| Scaffold Graph Node Bond Level | C=C1C(CC(=O)OCCC2CC3CC2COC(=O)CC2C(=C)C(OC4CCCCO4)OC=C2C(=O)O3)C=COC1OC1CCCCO1 |
| Inchi Key | GZBCQRQJJVIXDD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | jasmoside |
| Esol Class | Soluble |
| Functional Groups | CC=C1CC(C(=O)OC)=COC1OC(C)OC, CO, COC(C)=O |
| Compound Name | methyl 5-ethylidene-4-[2-[2-[8-ethylidene-17-methyl-3,11-dioxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,12-trioxatricyclo[12.2.1.04,9]heptadec-4-en-15-yl]propoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Exact Mass | 928.358 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 928.358 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 928.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C43H60O22/c1-6-19-22(25(38(54)56-5)15-59-40(19)64-42-36(52)34(50)32(48)28(11-44)62-42)9-30(46)57-13-17(3)21-8-27-18(4)24(21)14-58-31(47)10-23-20(7-2)41(60-16-26(23)39(55)61-27)65-43-37(53)35(51)33(49)29(12-45)63-43/h6-7,15-18,21-24,27-29,32-37,40-45,48-53H,8-14H2,1-5H3 |
| Smiles | CC=C1C2CC(=O)OCC3C(C(CC3C(C)COC(=O)CC4C(=COC(C4=CC)OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)OC(=O)C2=COC1OC6C(C(C(C(O6)CO)O)O)O)C |
| 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 Jasminum Mesnyi (Plant) Rel Props:Reference:ISBN:9788172362461