Lupeoside
PubChem CID: 131752586
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| Compound Synonyms | Lupeoside, CHEBI:176298, 2-[6-[(3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCC6CCC45)C3)CC2)CC1 |
| Np Classifier Class | Lupane triterpenoids |
| Deep Smiles | OCCOCOCCCCCC6C)C))CCCC6CCCC6C)CCCC6CCC5))C=C)C))))C)))))))))C)))))C))))))CCC6OCOCCCC6O))O))O)))))))O))O |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of the seeds of jack bean (Canavalia ensiformis). Lupeoside is found in pulses. |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCC6CCC45)C3)OC2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[6-[(3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C41H68O10 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCC6CCC45)C3)OC2)OC1 |
| Inchi Key | VTDZILAWJJXPEL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | Lupeoside, lupeoside |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CO, COC(C)OC |
| Compound Name | Lupeoside |
| Kingdom | Organic compounds |
| Exact Mass | 720.481 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.481 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 721.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C41H68O10/c1-21(2)22-11-14-38(5)17-18-40(7)23(29(22)38)9-10-27-39(6)15-13-28(37(3,4)26(39)12-16-41(27,40)8)50-36-33(47)31(45)34(25(19-42)49-36)51-35-32(46)30(44)24(43)20-48-35/h22-36,42-47H,1,9-20H2,2-8H3 |
| Smiles | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC6C(C(C(C(O6)CO)OC7C(C(C(CO7)O)O)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 Canavalia Ensiformis (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Canavalia Gladiata (Plant) Rel Props:Reference:ISBN:9788185042114