methyl (4S,5E,6S)-5-(2-hydroxyethylidene)-4-[2-[2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
PubChem CID: 14781477
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 301.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCC1CCC(CC2CCCCC2)CC1)CC1CCCC(CC2CCCCC2)C1C |
| Np Classifier Class | Secoiridoid monoterpenoids |
| Deep Smiles | OC/C=C/[C@@H]OC=C[C@H]/6CC=O)OCCcccccc6)O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(CC(O)OCCC2CCC(OC3CCCCO3)CC2)CCOC1OC1CCCCO1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (4S,5E,6S)-5-(2-hydroxyethylidene)-4-[2-[2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]-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 | -3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H42O19 |
| Scaffold Graph Node Bond Level | C=C1C(CC(=O)OCCc2ccc(OC3CCCCO3)cc2)C=COC1OC1CCCCO1 |
| Inchi Key | JBLZDDRRTGNIBO-JNNYOZJSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | multiroside |
| Esol Class | Very soluble |
| Functional Groups | C/C=C1CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC, CO, COC(C)=O, cO, cO[C@@H](C)OC |
| Compound Name | methyl (4S,5E,6S)-5-(2-hydroxyethylidene)-4-[2-[2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Exact Mass | 718.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 718.232 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 718.7 |
| 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/C31H42O19/c1-44-28(43)16-12-46-29(50-31-27(42)25(40)23(38)20(11-34)49-31)14(4-6-32)15(16)9-21(36)45-7-5-13-2-3-18(17(35)8-13)47-30-26(41)24(39)22(37)19(10-33)48-30/h2-4,8,12,15,19-20,22-27,29-35,37-42H,5-7,9-11H2,1H3/b14-4+/t15-,19+,20+,22+,23+,24-,25-,26+,27+,29-,30+,31-/m0/s1 |
| Smiles | COC(=O)C1=CO[C@H](/C(=C/CO)/[C@@H]1CC(=O)OCCC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| 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 Multiflorum (Plant) Rel Props:Reference:ISBN:9788172361150