ITCMDBv1
IngredientID 20864

Gymnemic acid i

C43H66O14

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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20864
Core Entity Id
26373
Source Entity Count
1
Preferred Name
Gymnemic acid i
Name En
Pubchem Id
11953919
Smiles Canonical
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)COC(=O)C)O
Molecular Formula
C43H66O14
Molecular Weight
806.9870
Inchikey
VEFSVJGWJQPWFS-ZXKKMYOJSA-N
Inchi
InChI=1S/C43H66O14/c1-10-21(2)36(53)57-34-33(50)43(20-54-22(3)45)24(17-38(34,4)5)23-11-12-26-39(6)15-14-28(55-37-31(49)29(47)30(48)32(56-37)35(51)52)40(7,19-44)25(39)13-16-41(26,8)42(23,9)18-27(43)46/h10-11,24-34,37,44,46-50H,12-20H2,1-9H3,(H,51,52)/b21-10+/t24-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,37+,39-,40-,41+,42+,43-/m0/s1
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O
Cas Id
Ob Score
Mol Logp
3.0305
Num H Donors
7
Num H Acceptors
13
Num Rotatable Bonds
8
Drug Likeness
0.0810
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Gymnemic acid I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gymnemic acid i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gymnemic acid i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gymnemic acid i
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Gymnemic acid I
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Gymnemic acid I
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,4alpha,16beta,21beta,22alpha)-21-tigloxy-28-acetoxy-16,22,23-trihydroxyolean-12-en-3-yl-beta D-glucopyranosiduronic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(3beta,4alpha,16beta,21beta,22alpha)-21-tigloxy-28-acetoxy-16,22,23-trihydroxyolean-12-en-3-yl-beta D-glucopyranosiduronic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
122168-40-5
Role
alias
Source
HERB_v2
Preferred
No
Name
122168-40-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08947
Role
alias
Source
HERB_v2
Preferred
No
Name
C08947
Role
alias
Source
itcmdb_public
Preferred
No
Name
N67JJ0K34T
Role
alias
Source
HERB_v2
Preferred
No
Name
N67JJ0K34T
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-N67JJ0K34T
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-N67JJ0K34T
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranosiduronic acid, (3beta,4alpha,16beta,21beta,22alpha)-28-(acetyloxy)-16,22,23-trihydroxy-21-(((2E)-2-methyl-1-oxo-2-buten-1-yl)oxy)olean-12-en-3-yl
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranosiduronic acid, (3beta,4alpha,16beta,21beta,22alpha)-28-(acetyloxy)-16,22,23-trihydroxy-21-(((2E)-2-methyl-1-oxo-2-buten-1-yl)oxy)olean-12-en-3-yl
Role
alias
Source
HERB_v2
Preferred
No
Name
gymnemicacid i
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Gymnemic acid I(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid(3beta,4alpha,16beta,21beta,22alpha)-21-tigloxy-28-acetoxy-16,22,23-trihydroxyolean-12-en-3-yl-beta D-glucopyranosiduronic acid122168-40-5C08947N67JJ0K34TUNII-N67JJ0K34Tbeta-D-Glucopyranosiduronic acid, (3beta,4alpha,16beta,21beta,22alpha)-28-(acetyloxy)-16,22,23-trihydroxy-21-(((2E)-2-methyl-1-oxo-2-buten-1-yl)oxy)olean-12-en-3-ylgymnemicacid i

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028582
Tcmid
256109109
Pub Chem
11953919
Tcmbank
TCMBANKIN007247
Etcm Ingredient
Gymnemic acid I
Itcmdb Generated
ITX-INGREDIENT-4070D8FC1A50

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C43H66O14/c1-10-21(2)36(53)57-34-33(50)43(20-54-22(3)45)24(17-38(34,4)5)23-11-12-26-39(6)15-14-28(55-37-31(49)29(47)30(48)32(56-37)35(51)52)40(7,19-44)25(39)13-16-41(26,8)42(23,9)18-27(43)46/h10-11,24-34,37,44,46-50H,12-20H2,1-9H3,(H,51,52)/b21-10+/t24-,25+,26+,27-,28-,29-,30-,31+,32-,33-,34-,37+,39-,40-,41+,42+,43-/m0/s1
Mol Wt
806.9870000000003
Smiles
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)COC(=O)C)O
Mol Log P
3.030500000000002
In Ch Ikey
VEFSVJGWJQPWFS-ZXKKMYOJSA-N
Num Hdonors
7
Drug Likeness
0.081
Num Hacceptors
13
Isomeric Smiles
C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O
Canonical Smiles
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)COC(=O)C)O
Herb Alias Names
122168-40-5(+)-Gymnemic acid IGymnemic acid I, (+)-UNII-N67JJ0K34TN67JJ0K34T(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid(3beta,4alpha,16beta,21beta,22alpha)-21-tigloxy-28-acetoxy-16,22,23-trihydroxyolean-12-en-3-yl-beta D-glucopyranosiduronic acidbeta-D-Glucopyranosiduronic acid, (3beta,4alpha,16beta,21beta,22alpha)-28-(acetyloxy)-16,22,23-trihydroxy-21-(((2E)-2-methyl-1-oxo-2-buten-1-yl)oxy)olean-12-en-3-ylC08947
Molecular Weight
806.450
Molecular Weight
807 g/mol
Molecular Formula
C43H66O14
Molecular Formula
C43H66O14
Molecular Formula
C43H66O14
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.164
Quantitative Estimate Of Drug Likeness（Qed）
0.081