Quadranguloside
PubChem CID: 131751883
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| Compound Synonyms | Quadranguloside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 377.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C(CCCC1CCCC(CCC2CCCCC2)C1)CCCC1CCC2C1CCC13CC14CCC(CC1CCCC(CCC5CCCCC5)C1)CC4CCC23 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | OCCOCOCCOCOC/C=CCCCCCCCC5C)CCCC6CCCC6C7)CCCC6C)C))OCOCCOCOCCO))CCC6O))O))O)))))))CCC6O))O))O))))))))))))))))))C)))))CO))))))/C))))CCC6O))O))O)))))))CCC6O))O))O |
| Heavy Atom Count | 77.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Constituent of Passiflora quadrangularis (giant grandilla). Quadranguloside is found in fruits. |
| Scaffold Graph Node Level | C(CCCC1CCC2C1CCC13CC14CCC(OC1CCCC(COC5CCCCO5)O1)CC4CCC23)CCOC1CCCC(COC2CCCCO2)O1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2020.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(Z)-7-hydroxy-2-methyl-6-[7,7,12,16-tetramethyl-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol |
| Class | Steroids and steroid derivatives |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C54H90O23 |
| Scaffold Graph Node Bond Level | C(=CCOC1CCCC(COC2CCCCO2)O1)CCCC1CCC2C1CCC13CC14CCC(OC1CCCC(COC5CCCCO5)O1)CC4CCC23 |
| Inchi Key | LDXZNQGPXSJOLI-VAPIAZESSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 18.0 |
| State | Solid |
| Synonyms | Quadranguloside, quadranguloside |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C, CO, COC(C)OC |
| Compound Name | Quadranguloside |
| Kingdom | Organic compounds |
| Exact Mass | 1106.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1106.59 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1107.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C54H90O23/c1-24(20-70-46-44(68)40(64)36(60)29(75-46)21-71-47-42(66)38(62)34(58)27(18-56)73-47)7-6-8-25(17-55)26-11-13-52(5)32-10-9-31-50(2,3)33(12-14-53(31)23-54(32,53)16-15-51(26,52)4)77-49-45(69)41(65)37(61)30(76-49)22-72-48-43(67)39(63)35(59)28(19-57)74-48/h7,25-49,55-69H,6,8-23H2,1-5H3/b24-7- |
| Smiles | C/C(=C/CCC(CO)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)/COC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Cucurbitacin glycosides |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Passiflora Quadrangularis (Plant) Rel Props:Reference:ISBN:9788172362461