Gipsoside
PubChem CID: 167308
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| Compound Synonyms | Gipsoside, 15588-68-8, Gynostemma P.E., (3beta,4alpha)-23,28-Dioxo-28-((O-D-xylopyranosyl-(1-3)-O-6-deoxy-D-galactopyranosyl-(1-4)-O-(O-D-xylopyranosyl-(1-3)-D-xylopyranosyl-(1-2))-6-deoxy-L-mannopyranosyl)oxy)olean-12-en-3-yl O-L-arabinopyranosyl-(1-3)-O-(O-D-galactopyranosyl-(1-4)-D-glucopyranosyl-(1-4))-D-glucopyransidosiduronic acid, Olean-12-en-28-oic acid, 3-beta-((O-L-arabinopyranosyl-(1-3)-O-(O-D-galactopyranosyl-(1-4)-D-glucopyranosyl-(1-4))-D-glucopyranuronosyl)oxy)-23-oxo-, O-D-xylopyranosyl-(1-3)-O-6-deoxy-D-galactopyranosyl-(1-4)-O-(O-D-xylopyranosyl-(1-3)-D-xylopyranosyl-(1-2))-6-deoxy-L-mannopyranosyl ester, D-Glucopyransidosiduronic acid, (3beta,4alpha)-23,28-dioxo-28-((O-D-xylopyranosyl-(1-3)-O-6-deoxy-D-galactopyranosyl-(1-4)-O-(O-D-xylopyranosyl-(1-3)-D-xylopyranosyl-(1-2))-6-deoxy-L-mannopyranosyl)oxy)olean-12-en-3-yl O-L-arabinopyranosyl-(1-3)-O-(O-D-galactopyranosyl-(1-4)-D-glucopyranosyl-(1-4))- |
|---|---|
| Topological Polar Surface Area | 683.0 |
| Hydrogen Bond Donor Count | 23.0 |
| Heavy Atom Count | 124.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[[8a-[5-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -8.0 |
| Molecular Formula | C80H126O44 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJDBQMHOQSSGGS-UHFFFAOYSA-N |
| Fcsp3 | 0.9375 |
| Logs | 0.06 |
| Rotatable Bond Count | 23.0 |
| Logd | -0.019 |
| Compound Name | Gipsoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1790.76 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1790.76 |
| Hydrogen Bond Acceptor Count | 44.0 |
| Molecular Weight | 1791.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 50.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.378832800000004 |
| Inchi | InChI=1S/C80H126O44/c1-27-40(88)59(119-66-48(96)42(90)32(85)23-108-66)54(102)71(111-27)116-56-28(2)112-73(61(52(56)100)121-68-53(101)57(34(87)25-110-68)117-65-47(95)41(89)31(84)22-107-65)124-74(106)80-17-15-75(3,4)19-30(80)29-9-10-38-76(5)13-12-39(77(6,26-83)37(76)11-14-79(38,8)78(29,7)16-18-80)115-72-55(103)60(120-67-49(97)43(91)33(86)24-109-67)62(63(123-72)64(104)105)122-70-51(99)46(94)58(36(21-82)114-70)118-69-50(98)45(93)44(92)35(20-81)113-69/h9,26-28,30-63,65-73,81-82,84-103H,10-25H2,1-8H3,(H,104,105) |
| Smiles | CC1C(C(C(C(O1)OC2C(OC(C(C2O)OC3C(C(C(CO3)O)OC4C(C(C(CO4)O)O)O)O)OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6)C)C)(C)C=O)OC1C(C(C(C(O1)C(=O)O)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)OC1C(C(C(CO1)O)O)O)O)C)(C)C)C)O)OC1C(C(C(CO1)O)O)O)O |
| Nring | 14.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gypsophila Pacifica (Plant) Rel Props:Source_db:cmaup_ingredients