5-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-YL)oxy]oxan-2-YL]oxy}-3,4-dihydroxy-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}oxane-2-carboxylic acid
PubChem CID: 5087640
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| Compound Synonyms | SCHEMBL14708557, NS00015669, 5-{[4,5-DIHYDROXY-6-(HYDROXYMETHYL)-3-[(3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL)OXY]OXAN-2-YL]OXY}-3,4-DIHYDROXY-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}OXANE-2-CARBOXYLIC ACID |
|---|---|
| Topological Polar Surface Area | 295.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 66.0 |
| Description | Constituent of soya bean Glycine max. Soyasaponin I is found in many foods, some of which are common pea, chickpea, pulses, and lentils. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1820.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-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]oxane-2-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C48H78O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTDAHAWQAGSZDD-UHFFFAOYSA-N |
| Fcsp3 | 0.9375 |
| Rotatable Bond Count | 9.0 |
| Synonyms | Oleanane, b-d-glucopyranosiduronic acid deriv., SCM 3B, Soyasaponin BB, Soyasaponin I, Soybean saponin fraction B1 |
| Compound Name | 5-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-YL)oxy]oxan-2-YL]oxy}-3,4-dihydroxy-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}oxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 942.519 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 942.519 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 943.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.586530799999999 |
| Inchi | InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60) |
| Smiles | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cicer Arietinum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all