methyl (4S,5Z,6S)-5-ethylidene-4-[2-[[(1S,2R,3R,5S)-3-hydroxy-5-(1-hydroxypropan-2-yl)-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
PubChem CID: 101936077
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCC1)CC1CCCC(CC2CCCCC2)C1C |
| Np Classifier Class | Secoiridoid monoterpenoids |
| Deep Smiles | C/C=C[C@@H]OC=C[C@H]6CC=O)OC[C@H][C@@H]C[C@H][C@@H]5C))O)))CCO))C)))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(CC(O)OCC2CCCC2)CCOC1OC1CCCCO1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 935.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (4S,5Z,6S)-5-ethylidene-4-[2-[[(1S,2R,3R,5S)-3-hydroxy-5-(1-hydroxypropan-2-yl)-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-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 | -0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H42O13 |
| Scaffold Graph Node Bond Level | C=C1C(CC(=O)OCC2CCCC2)C=COC1OC1CCCCO1 |
| Inchi Key | XNIRCYGLGZSLPW-GENWCYJKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | jasmesoside |
| Esol Class | Soluble |
| Functional Groups | C/C=C1/CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC, CO, COC(C)=O |
| Compound Name | methyl (4S,5Z,6S)-5-ethylidene-4-[2-[[(1S,2R,3R,5S)-3-hydroxy-5-(1-hydroxypropan-2-yl)-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Exact Mass | 574.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.263 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 574.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H42O13/c1-5-14-16(7-21(31)37-10-17-13(3)19(30)6-15(17)12(2)8-28)18(25(35)36-4)11-38-26(14)40-27-24(34)23(33)22(32)20(9-29)39-27/h5,11-13,15-17,19-20,22-24,26-30,32-34H,6-10H2,1-4H3/b14-5-/t12?,13-,15+,16+,17-,19-,20-,22-,23+,24-,26+,27+/m1/s1 |
| Smiles | C/C=C\1/[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@@H](C[C@H]3C(C)CO)O)C |
| 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 Jasminum Mesnyi (Plant) Rel Props:Reference:ISBN:9788172362461