Neooleuropein
PubChem CID: 6442861
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| Compound Synonyms | Neooleuropein, Jasmultiside, 108789-16-8, 2-(3,4-dihydroxyphenyl)ethyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate, 2-(3,4-Dihydroxyphenyl)ethyl (2S,3E,4S)-4-(2-(2-(3,4-dihydroxyphenyl)ethoxy)-2-oxoethyl)-3-ethylidene-2-(((2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylic acid, 2-(3,4-Dihydroxyphenyl)ethyl (2S,3E,4S)-4-{2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl}-3-ethylidene-2-{[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid, 2-(3,4-dihydroxyphenyl)ethyl (4S,5E,6S)-4-(2-(2-(3,4-dihydroxyphenyl)ethoxy)-2-oxoethyl)-5-ethylidene-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4H-pyran-3-carboxylate, 2H-Pyran-4-acetic acid, 5-((2-(3,4-dihydroxyphenyl)ethoxy)carbonyl)-3- ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-, 2-(3,4-dihydroxyphenyl)ethyl ester, (2S-(2alpha,3E,4beta))-, 2H-Pyran-4-acetic acid, 5-((2-(3,4-dihydroxyphenyl)ethoxy)carbonyl)-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-, 2-(3,4-dihydroxyphenyl)ethyl ester, (2S-(2alpha,3E,4beta))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 242.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCC1CCCCC1)CC1C(C)C(CC2CCCCC2)CCC1C(C)CCCC1CCCCC1 |
| Np Classifier Class | Secoiridoid monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=C[C@H]/C/6=CC)))CC=O)OCCcccccc6)O))O)))))))))))C=O)OCCcccccc6)O))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(OC2CCCCO2)OCC(C(O)OCCC2CCCCC2)C1CC(O)OCCC1CCCCC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)ethyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-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 | C32H38O15 |
| Scaffold Graph Node Bond Level | C=C1C(OC2CCCCO2)OC=C(C(=O)OCCc2ccccc2)C1CC(=O)OCCc1ccccc1 |
| Inchi Key | JIMGXIXILGGGKF-CNXMPEIMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | jasmultiside |
| Esol Class | Soluble |
| Functional Groups | C/C=C1CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC, CO, COC(C)=O, cO |
| Compound Name | Neooleuropein |
| Exact Mass | 662.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.221 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 662.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C32H38O15/c1-2-18-19(13-26(38)43-9-7-16-3-5-21(34)23(36)11-16)20(30(42)44-10-8-17-4-6-22(35)24(37)12-17)15-45-31(18)47-32-29(41)28(40)27(39)25(14-33)46-32/h2-6,11-12,15,19,25,27-29,31-37,39-41H,7-10,13-14H2,1H3/b18-2+/t19-,25+,27+,28-,29+,31-,32-/m0/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)OCCC3=CC(=C(C=C3)O)O)CC(=O)OCCC4=CC(=C(C=C4)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:9788172362461