Lucyoside J
PubChem CID: 131751191
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| Compound Synonyms | Lucyoside J |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 253.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCOCOCCCCCC6C)C=O)))CCCC6CC=CC6C)CCCC6CCC)C)CC6)O)))))C=O)OCOCCO))CCC6O))O))O)))))))))))))))C)))))C))))))CCC6O))O))O |
| Heavy Atom Count | 57.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Luffa cylindrica (smooth luffa). Lucyoside J is found in fruits. |
| Scaffold Graph Node Level | OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-formyl-3-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H66O15 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 |
| Inchi Key | PMVQXJMFSBPEIC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Synonyms | Lucyoside J, 3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 9-formyl-3-hydroxy-2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid, lucyoside j |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CC=O, CO, COC(C)OC, COC(C)OC(C)=O |
| Compound Name | Lucyoside J |
| Kingdom | Organic compounds |
| Exact Mass | 810.44 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 810.44 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 811.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H66O15/c1-37(2)15-21-20-7-8-25-38(3)11-10-27(56-34-32(51)30(49)28(47)22(17-43)54-34)39(4,19-45)24(38)9-12-41(25,6)40(20,5)13-14-42(21,16-26(37)46)36(53)57-35-33(52)31(50)29(48)23(18-44)55-35/h7,19,21-35,43-44,46-52H,8-18H2,1-6H3 |
| Smiles | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1O)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C)C)(C)C=O)OC7C(C(C(C(O7)CO)O)O)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpene saponins |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Luffa Cylindrica (Plant) Rel Props:Reference:ISBN:9788172362461