ITCMDBv1
IngredientID 13754

Carboxyatractyloside

C31H46O18S2

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 6Links: 7
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13754
Core Entity Id
18458
Source Entity Count
1
Preferred Name
Carboxyatractyloside
Name En
Pubchem Id
137795180
Smiles Canonical
CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O
Molecular Formula
C31H46O18S2
Molecular Weight
770.8250
Inchikey
AQFATIOBERWBDY-LNQSNDDKSA-N
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
Isomeric 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
Cas Id
Ob Score
39.9687
Mol Logp
1.1218
Num H Donors
6
Num H Acceptors
14
Num Rotatable Bonds
12
Drug Likeness
0.0530
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Carboxyatractyloside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Carboxyatractyloside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Carboxyatractyloside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Carboxyatractyloside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
carboxyatractyloside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
carboxyatractyloside
Role
preferred
Source
ETCM_v2
Preferred
Yes
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
Role
alias
Source
itcmdb_public
Preferred
No
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
Role
alias
Source
HERB_v2
Preferred
No
Name
(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
Role
alias
Source
HERB_v2
Preferred
No
Name
(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
Role
alias
Source
itcmdb_public
Preferred
No
Name
33286-30-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
33286-30-5
Role
alias
Source
HERB_v2
Preferred
No
Name
77228-71-8
Role
alias
Source
HERB_v2
Preferred
No
Name
77228-71-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CATR
Role
alias
Source
HERB_v2
Preferred
No
Name
CATR
Role
alias
Source
itcmdb_public
Preferred
No
Name
Carboxyatractyloside dipotassium
Role
alias
Source
HERB_v2
Preferred
No
Name
Carboxyatractyloside dipotassium
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gummiferin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gummiferin
Role
alias
Source
HERB_v2
Preferred
No
Name
PH9ATM6F5U
Role
alias
Source
HERB_v2
Preferred
No
Name
PH9ATM6F5U
Role
alias
Source
itcmdb_public
Preferred
No
Name
SNP1XL23E6
Role
alias
Source
HERB_v2
Preferred
No
Name
SNP1XL23E6
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(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(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 acid33286-30-577228-71-8CATRCarboxyatractyloside dipotassiumGummiferinPH9ATM6F5USNP1XL23E6

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019719
Tcmid
33007
Tcmsp
MOL011676
Sym Map
SMIT12547
Pub Chem
13779518020055804
Tcmbank
TCMBANKIN030296
Etcm Ingredient
carboxyatractyloside
Itcmdb Generated
ITX-INGREDIENT-CAFE83A1BA7A

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
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
Mol Wt
770.8250000000007
Smiles
CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O
Mol Log P
1.121800000000004
Version
v1,v2
In Ch Ikey
AQFATIOBERWBDY-LNQSNDDKSA-N
Ob Score
39.968697939.96869839.969
Suppress
0
Num Hdonors
6
Drug Likeness
0.053
Num Hacceptors
14
Isomeric 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
Molecule Weight
770.91
Canonical Smiles
CC(C)CC(=O)OC1C(C(C(OC1OC2CC3(C4CCC5CC4(CCC3C(C2)(C(=O)O)C(=O)O)C(C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O
Herb Alias Names
33286-30-5CATRCarboxyatractyloside dipotassium77228-71-8(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 acidGummiferinSNP1XL23E6PH9ATM6F5U(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
Molecular Weight
770.210
Molecular Weight
770.8 g/mol
Molecular Formula
C31H46O18S2+2
Molecular Formula
C31H46O18S2
Molecular Formula
C31H46O18S2
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.990
Quantitative Estimate Of Drug Likeness（Qed）
0.041