Phaseoluside A
PubChem CID: 131752669
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| Compound Synonyms | Phaseoluside A, CHEBI:231024, DTXSID301104876, 137231-80-2, 2-[5-hydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, I(2)-D-Glucopyranoside, (3I(2),4I(2),22I(2))-22,23-dihydroxyolean-12-en-3-yl O-I(2)-D-glucopyranosyl-(1a3)-O-[I(2)-D-glucopyranosyl-(1a4)]- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 298.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CC2CC2CCCCC2)CC1 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCOCOCCCCCC6C)CO)))CCCC6CC=CC6C)CCCC6CCC)C)CC6O))))))C)))))))))C)))))C))))))CCC6OCOCCO))CCC6O))O))O)))))))OCOCCO))CCC6O))O))O)))))))O |
| Heavy Atom Count | 66.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from the seeds of French bean (Phaseolus vulgaris). Phaseoluside A is found in pulses, yellow wax bean, and green bean. |
| Scaffold Graph Node Level | C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CC2OC2CCCCO2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[5-hydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C48H80O18 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CC(OC5CCCCO5)C(OC5CCCCO5)CO4)CCC3C2C1 |
| Inchi Key | ZKTQSWBSOLFYDL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Synonyms | Phaseoluside A, phaseoluside a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)OC |
| Compound Name | Phaseoluside A |
| Kingdom | Organic compounds |
| Exact Mass | 944.534 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 944.534 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 945.1 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C48H80O18/c1-43(2)16-23-22-8-9-28-45(4)12-11-30(46(5,21-52)27(45)10-13-48(28,7)47(22,6)15-14-44(23,3)29(53)17-43)64-42-37(60)39(66-41-36(59)34(57)32(55)25(19-50)62-41)38(26(20-51)63-42)65-40-35(58)33(56)31(54)24(18-49)61-40/h8,23-42,49-60H,9-21H2,1-7H3 |
| Smiles | CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)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 Phaseolus Vulgaris (Plant) Rel Props:Reference:ISBN:9788172362461