Lucyoside M
PubChem CID: 131751578
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| Compound Synonyms | Lucyoside M, CHEBI:176325, DTXSID301109569, [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-9-ormyl-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate, 100156-32-9, Olean-12-en-28-oic acid, 3-[(6-O-acetyl-I(2)-D-glucopyranosyl)oxy]-23-oxo-, I(2)-D-glucopyranosyl ester, (3I(2),4I+/-)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)CC4CCC3C1CC2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCOCOC=O)CCCCC=CCCC6C)CCCC6C)CCCC6C)C=O)))OCOCCOC=O)C))))CCC6O))O))O)))))))))))))))))C6CCCC%10))C)C)))))C)))))))CCC6O))O))O |
| Heavy Atom Count | 59.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from Luffa cylindrica (smooth luffa). Lucyoside M is found in fruits. |
| Scaffold Graph Node Level | OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1650.0 |
| 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] 10-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-9-formyl-2,2,6a,6b,9,12a-hexamethyl-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 | 2.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H68O15 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCCCO5)CC4CCC3C1CC2 |
| Inchi Key | FNSXRAISABPGKU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | Lucyoside M, 3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-9-formyl-2,2,6a,6b,9,12a-hexamethyl-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 m |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CC=O, CO, COC(C)=O, COC(C)OC, COC(C)OC(C)=O |
| Compound Name | Lucyoside M |
| Kingdom | Organic compounds |
| Exact Mass | 836.456 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 836.456 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 837.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C44H68O15/c1-22(47)55-20-26-31(49)33(51)34(52)36(57-26)58-29-11-12-40(4)27(41(29,5)21-46)10-13-43(7)28(40)9-8-23-24-18-39(2,3)14-16-44(24,17-15-42(23,43)6)38(54)59-37-35(53)32(50)30(48)25(19-45)56-37/h8,21,24-37,45,48-53H,9-20H2,1-7H3 |
| Smiles | CC(=O)OCC1C(C(C(C(O1)OC2CCC3(C(C2(C)C=O)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)O)O)O |
| 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