Carboxyatractyloside
PubChem CID: 20055804
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| Compound Synonyms | Carboxyatractyloside, 33286-30-5, CATR, Carboxyatractyloside dipotassium, 77228-71-8, (1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid, Gummiferin, SNP1XL23E6, PH9ATM6F5U, (1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-{[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5,5-dicarboxylic acid, kaur-16-ene-18,19-dioic acid, 15-hydroxy-2-((2-o-(3-methyl-1-oxobutyl)-3,4-di-o-sulfo-beta-D-glucopyranosyl)oxy)-, dipotassium salt, (2beta,15alpha)-, (1R,4R,7R,9R,10R,13R,15S)-7-((2S,3R,4R,5S,6S)-6-(hydroperoxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl)oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecane-5,5-dicarboxylic acid, (1R,4R,7R,9R,10R,13R,15S)-7-[(2S,3R,4R,5S,6S)-6-(hydroperoxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid, (1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-(((2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-((3-methylbutanoyl)oxy)-4,5-bis(sulfooxy)oxan-2-yl)oxy)-9-methyl-14-methylidenetetracyclo(11.2.1.0^(1,10).0^(4,9))hexadecane-5,5-dicarboxylic acid, (1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-((2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl)oxy-9-methyl-14-methylidenetetracyclo(11.2.1.01,10.04,9)hexadecane-5,5-dicarboxylic acid, CXT, Dipotassium dihydrogen 15alpha-hydroxy-2beta-[[2-O-isovaleryl-3,4-di-O-sulphonato-beta-D-glucopyranosyl]oxy]kaur-16-ene-18,19-dioate, GTPL4572, SCHEMBL1612956, CHEBI:189512, 35988-42-2, HY-N1502, Kaur-16-ene-18,19-dioic acid, 15-hydroxy-2-((2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-alpha-D-glucopyranosyl)oxy)-, (2beta,15alpha)-, AKOS040759324, DA-63971, Kaur-16-ene-18,19-dioic acid, 15-hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-beta-D-glucopyranosyl]oxy]-, (2beta,15alpha)-, CS-0017047, C-4992, Q27075710, (1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid, (2alpha,8alpha,10alpha,13alpha,15beta)-15-hydroxy-2-{[2-O-(3-methylbutanoyl)-3,4-di-O-sulfo-beta-D-glucopyranosyl]oxy}kaur-16-ene-18,19-dioic acid, 251-444-9, KAUR-16-ENE-18,19-DIOIC ACID, 15-HYDROXY-2-((2-O-(3-METHYL-1-OXOBUTYL)-3,4-DI-O-SULFO-.BETA.-D-GLUCOPYRANOSYL)OXY)-, DIPOTASSIUM SALT, (2.BETA.,15.ALPHA.)- |
|---|---|
| Topological Polar Surface Area | 304.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C31H46O18S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQFATIOBERWBDY-LNQSNDDKSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | 0.119 |
| Rotatable Bond Count | 13.0 |
| Logd | -0.243 |
| Compound Name | Carboxyatractyloside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.213 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.213 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 770.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.233615000000004 |
| Inchi | InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26-,29+,30-/m1/s1 |
| Smiles | CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@]3([C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(C(=O)O)C(=O)O)[C@H](C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all