Sophoraflavoside III
PubChem CID: 197563
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| Compound Synonyms | Sophoraflavoside III, 147666-62-4, 6-[[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-(4,5,6-trihydroxyoxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-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-alpha-L-arabinopyranoside, 6-[[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-(4,5,6-trihydroxyoxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-3,4- |
|---|---|
| Topological Polar Surface Area | 391.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 77.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-(4,5,6-trihydroxyoxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2,4,5-trihydroxy-6-methyloxan-3-yl)oxyoxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C53H84O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UZUDYISDRMHJQH-UHFFFAOYSA-N |
| Fcsp3 | 0.9245283018867924 |
| Logs | -1.209 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.472 |
| Compound Name | Sophoraflavoside III |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1104.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1104.54 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1105.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.7807322 |
| Inchi | InChI=1S/C53H84O24/c1-21-31(57)34(60)39(44(67)70-21)77-45-40(35(61)33(59)25(19-54)71-45)75-41-37(63)36(62)38(42(64)65)76-46(41)73-28-11-12-50(4)26(51(28,5)20-55)10-13-53(7)27(50)9-8-22-23-17-48(2,47(68)69)18-29(49(23,3)14-15-52(22,53)6)72-30-16-24(56)32(58)43(66)74-30/h8,21,23-41,43-46,54-63,66-67H,9-20H2,1-7H3,(H,64,65)(H,68,69) |
| Smiles | CC1C(C(C(C(O1)O)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC9CC(C(C(O9)O)O)O)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients