Oleonuezhenide
PubChem CID: 6443262
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| Compound Synonyms | Oleonuezhenide, 112693-21-7, beta-D-Glucopyranoside, 2-(4-hydroxyphenyl)ethyl, 2,6-bis(3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-acetate), (2(2S,3E,4S),6(2S,3E,4S))-, iso-oleonuezhenide, AKOS032948819, E80680 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 402.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCC(CC(C)CC2CCCC(CC3CCCCC3)C2C)C(CCCC2CCCCC2)C1)CC1CCCC(CC2CCCCC2)C1C |
| Np Classifier Class | Secoiridoid monoterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]OC=CC/C/6=CC)))CC=O)OC[C@H]O[C@@H]OCCcccccc6))O))))))))[C@@H][C@H][C@@H]6O))O))OC=O)CC/C=CC))/[C@@H]OC=C6C=O)OC))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 75.0 |
| Classyfire Class | Saccharolipids |
| Scaffold Graph Node Level | CC1C(CC(O)OCC2CCC(OC(O)CC3CCOC(OC4CCCCO4)C3C)C(OCCC3CCCCC3)O2)CCOC1OC1CCCCO1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2050.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | methyl (5E,6S)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6R)-5-[2-[(2S,3E)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]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 | -3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C48H64O27 |
| Scaffold Graph Node Bond Level | C=C1C(CC(=O)OCC2CCC(OC(=O)CC3C=COC(OC4CCCCO4)C3=C)C(OCCc3ccccc3)O2)C=COC1OC1CCCCO1 |
| Inchi Key | MFZDFMOKBMJUGB-CWERYYTKSA-N |
| Rotatable Bond Count | 23.0 |
| Synonyms | oleonuezhenide |
| Functional Groups | C/C=C1CC(C(=O)OC)=CO[C@H]1O[C@@H](C)OC, CC(=O)OC, CO, COC(C)=O, CO[C@@H](C)OC, cO |
| Compound Name | Oleonuezhenide |
| Exact Mass | 1072.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1072.36 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1073.0 |
| 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/C48H64O27/c1-5-22-24(26(42(62)64-3)17-68-44(22)74-46-39(60)36(57)33(54)28(15-49)70-46)13-31(52)67-19-30-35(56)38(59)41(48(72-30)66-12-11-20-7-9-21(51)10-8-20)73-32(53)14-25-23(6-2)45(69-18-27(25)43(63)65-4)75-47-40(61)37(58)34(55)29(16-50)71-47/h5-10,17-18,24-25,28-30,33-41,44-51,54-61H,11-16,19H2,1-4H3/b22-5+,23-6+/t24?,25?,28-,29-,30-,33-,34-,35-,36+,37+,38+,39-,40-,41-,44+,45+,46+,47+,48-/m1/s1 |
| Smiles | C/C=C\1/[C@@H](OC=C(C1CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)OC(=O)CC\4C(=CO[C@H](/C4=C/C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)OC)O)O)C(=O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ligustrum Lucidum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20143293