Esculentoside A
PubChem CID: 125210
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| Compound Synonyms | Phytolaccoside E, 10-[4,5-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, Olean-12-ene-28,29-dioic acid, 3-((4-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl)oxy)-2,23-dihydroxy-, 29-methyl ester, (2beta,3beta,4alpha,20beta)-, Olean-12-ene-28,29-dioic acid, 2,23-dihydroxy-3-((4-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl)oxy)-, 29-methyl ester, (2-beta,3-beta,4-alpha,20-beta)-, 10-[3,4-Dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, Esculentoside-A, 10-((3,4-Dihydroxy-5-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxan-2-yl)oxy)-11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate, 10-(4,5-dihydroxy-6-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-3-yl)oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, 10-[(3,4-Dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate, 4-o-(2,23,28-trihydroxy-29-methoxy-28,29-dioxoolean-12-en-3-yl)pentopyranosyl hexopyranoside, DTXSID60867156, CHEBI:188131, AKOS015897137, PD065175, 683-197-1 |
|---|---|
| Topological Polar Surface Area | 262.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-[4,5-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C42H66O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRHWKFMGEDDGIJ-UHFFFAOYSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -2.33 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.089 |
| Compound Name | Esculentoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 826.435 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 826.435 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 827.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.896138800000003 |
| Inchi | InChI=1S/C42H66O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)56-24-18-55-33(30(49)28(24)47)58-34-31(50)29(48)27(46)23(17-43)57-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52) |
| Smiles | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6COC(C(C6O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrophleum Couminga (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erythrophleum Guineense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Erythrophleum Ivorense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Erythrophleum Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Phytolacca Acinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients