10-Hydroxyneooleuropein
PubChem CID: 10919492
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| Compound Synonyms | 10-Hydroxyneooleuropein, Multifloroside, 131836-10-7, GFA83610 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 262.0 |
| Hydrogen Bond Donor Count | 9.0 |
| 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=C/[C@@H]OC=C[C@H]/6CC=O)OCCcccccc6)O))O)))))))))))C=O)OCCcccccc6)O))O))))))))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 48.0 |
| 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 | 1110.0 |
| 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-(2-hydroxyethylidene)-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 | -0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H38O16 |
| Scaffold Graph Node Bond Level | C=C1C(OC2CCCCO2)OC=C(C(=O)OCCc2ccccc2)C1CC(=O)OCCc1ccccc1 |
| Inchi Key | OEWYUGADRFSLPO-DXEULEDZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | multifloroside |
| 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 | 10-Hydroxyneooleuropein |
| Exact Mass | 678.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 678.216 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 678.6 |
| 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/C32H38O16/c33-8-5-18-19(13-26(39)44-9-6-16-1-3-21(35)23(37)11-16)20(30(43)45-10-7-17-2-4-22(36)24(38)12-17)15-46-31(18)48-32-29(42)28(41)27(40)25(14-34)47-32/h1-5,11-12,15,19,25,27-29,31-38,40-42H,6-10,13-14H2/b18-5+/t19-,25+,27+,28-,29+,31-,32-/m0/s1 |
| Smiles | C1=CC(=C(C=C1CCOC(=O)C[C@@H]\2C(=CO[C@H](/C2=C/CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OCCC4=CC(=C(C=C4)O)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