sophoraflavoside IV
PubChem CID: 3083427
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| Compound Synonyms | Sophoraflavoside IV, 147666-63-5, beta-D-Glucopyranosiduronic acid, (3beta,4beta,20alpha,22beta)-20-carboxy-22-((2-O-beta-D-glucopyranosyl-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-30-norolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-beta-D-galactopyranosyl-(1-2)-, 6-[[11-carboxy-9-[4,5-dihydroxy-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-tr, 6-[[11-carboxy-9-[4,5-dihydroxy-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid, 3-O-alpha-L-Rhamnopyranosyl- (1-2)-beta-D-galactopyranosyl-(1-2)-beta-D-glucuronopyranosyl oxytrogenin 22-O-beta-D-glucopyranosyl-(1-2)-alpha-L-arabinopyranoside, 3-O-alpha-L-Rhamnopyranosyl-(1-2)-beta-D-galactopyranosyl-(1-2)-beta-D-glucuronopyranosyl oxytrogenin 22-O-beta-D-glucopyranosyl-(1-2)-alpha-L-arabinopyranoside |
|---|---|
| Topological Polar Surface Area | 470.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 88.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[[11-carboxy-9-[4,5-dihydroxy-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C59H94O29 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPBDFSJDRZMMQJ-UHFFFAOYSA-N |
| Fcsp3 | 0.9322033898305084 |
| Logs | -0.603 |
| Rotatable Bond Count | 15.0 |
| Logd | -0.245 |
| Compound Name | sophoraflavoside IV |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1266.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1266.59 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 1267.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.296506400000003 |
| Inchi | InChI=1S/C59H94O29/c1-22-32(64)36(68)41(73)49(80-22)87-45-38(70)35(67)27(19-61)82-51(45)88-46-40(72)39(71)42(47(74)75)86-52(46)83-30-11-12-56(4)28(57(30,5)21-62)10-13-59(7)29(56)9-8-23-24-16-54(2,53(77)78)17-31(55(24,3)14-15-58(23,59)6)84-50-44(33(65)25(63)20-79-50)85-43-37(69)34(66)26(18-60)81-48(43)76/h8,22,24-46,48-52,60-73,76H,9-21H2,1-7H3,(H,74,75)(H,77,78) |
| Smiles | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC9C(C(C(CO9)O)O)OC1C(C(C(OC1O)CO)O)O)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients