TCM-ID Component

Description of the Component

Component ID	TCMH1020
Latin Name	Abrus fruticulosus
English Name	Canton abrus
Chinese Pinyin Name	Ji Gu Cao
中文名	鸡骨草
TCM Properties	Cool,Sweet,Slightly Bitter
TCM Meridians	Stomach,Liver
Therapeutic Class English
Therapeutic Class Chinese
Functions	remove toxic heat, and relieve the depressed liver and alleviate pain
Toxicity	NA
Geo-authentic habitats (道地产区)	NA
Reference	CFDA
Barcode ID
Barcode Source

TCM Prescriptions with the Component

Prescription ID	Prescription English Name	Prescription Chinese Name
TCMFx3543	Gan De Le Capsules	肝得乐胶囊
TCMF3682	Gan You Capsules	肝友胶囊
TCMF4575	Ji Gu Cao Capsules	鸡骨草胶囊
TCMFx4567	Ji Gu Cao Gan Yan Infusion	鸡骨草肝炎冲剂
TCMFx4683	Jie Shi Tong Tablets	结石通片
TCMFx4669	Jie Shi Tong Tea	结石通茶
TCMFx4862	Luo Fu Shan Bai Cao You	罗浮山百草油
TCMFx4869	Luo Fu Shan Feng Shi Gao Yao	罗浮山风湿膏药
TCMF2357	YC-BLG Decoction	茵陈板蓝根汤

Targeted Human Proteins by the Ingredient of Component

Target ID	Gene Symbol	Target Name	Target Class	Uniprot ID
TCMT248	CXCL8	Interleukin-8	Unclassified	P10145
TCMT8	KDM4E	Lysine-specific demethylase 4D-like	Oxidoreductase	B2RXH2

Targeted Pathogenic Microbes by the Ingredient of Component

Target ID	Target Name
TCMT1218	Staphylococcus aureus

Ingredient Structrues

Ingredient ID: TCMC942
Formula: C15H20O4

Common Name	Coronopilin
IUPAC Name	(3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione
Canonical SMILES	O=C1O[C@@H]2[C@H](C1=C)CC[C@@H]([C@]1([C@@]2(C)C(=O)CC1)O)C
Standard InCHI	InChI=1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8,10,12,18H,2,4-7H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1
Standard InCHIKey	GEUJJEYGSRWXPC-JISBIHODSA-N
External Identifiers	ChEMBL [CHEMBL248564]; PubChem [257278];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1020	Abrus fruticulosus	Ji Gu Cao	鸡骨草

Ingredient ID: TCMC7129
Formula: C48H74O20

Common Name	Abrisaponin I
IUPAC Name	(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,11R,12aS,14aR,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Canonical SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)[O-])O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3C[C@](C)(CC2=O)C(=O)[O-])C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
Standard InCHI	InChI=1S/C48H74O20/c1-20-28(52)30(54)34(58)39(63-20)67-36-31(55)29(53)23(18-49)64-40(36)68-37-33(57)32(56)35(38(59)60)66-41(37)65-27-11-12-45(4)24(46(27,5)19-50)10-13-48(7)25(45)9-8-21-22-16-43(2,42(61)62)17-26(51)44(22,3)14-15-47(21,48)6/h8,20,22-25,27-37,39-41,49-50,52-58H,9-19H2,1-7H3,(H,59,60)(H,61,62)/p-2/t20-,22-,23+,24+,25+,27-,28-,29-,30+,31-,32-,33-,34+,35-,36+,37+,39-,40-,41+,43+,44+,45-,46+,47+,48+/m0/s1
Standard InCHIKey	JSLMCQLSDGMMRX-YOXFGXDMSA-L
External Identifiers	ChEMBL [N/A]; PubChem [101586258];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1020	Abrus fruticulosus	Ji Gu Cao	鸡骨草
TCMH1814	Sophora subprostrata	Shan Dou Gen	山豆根

Ingredient ID: TCMC6471
Formula: C48H78O17

Common Name	Kaikasaponin Iii
IUPAC Name	(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Canonical SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)[O-])O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
Standard InCHI	InChI=1S/C48H78O17/c1-21-29(51)31(53)35(57)40(60-21)64-37-32(54)30(52)24(20-49)61-41(37)65-38-34(56)33(55)36(39(58)59)63-42(38)62-28-13-14-46(7)25(44(28,4)5)12-15-48(9)26(46)11-10-22-23-18-43(2,3)19-27(50)45(23,6)16-17-47(22,48)8/h10,21,23-38,40-42,49-57H,11-20H2,1-9H3,(H,58,59)/p-1/t21-,23-,24+,25-,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,45+,46-,47+,48+/m0/s1
Standard InCHIKey	ISTWCKNDZOSMPU-UUOPLRLOSA-M
External Identifiers	ChEMBL [N/A]; PubChem [21629874];
Reference of Component-Ingredient Pair	24168266

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH677	Pueraria lobata	Ge Gen	葛根
TCMH1020	Abrus fruticulosus	Ji Gu Cao	鸡骨草
TCMH938	Sophora japonica	Huai Hua	槐花

Ingredient ID: TCMC6346
Formula: C30H50O3

Common Name	Abrisapogenol A
IUPAC Name	(3S,4aR,6aR,6bS,8aR,9R,11S,12aS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol
Canonical SMILES	OC[C@]1(C)C[C@@H](O)[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C
Standard InCHI	InChI=1S/C30H50O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)32)9-8-19-20-16-26(3,18-31)17-24(33)27(20,4)14-15-29(19,30)6/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21-,22+,23-,24+,26-,27+,28-,29+,30+/m0/s1
Standard InCHIKey	FNQMKNAFKUCFHU-RODDHYQQSA-N
External Identifiers	ChEMBL [N/A]; PubChem [20055693];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1020	Abrus fruticulosus	Ji Gu Cao	鸡骨草

Ingredient ID: TCMC6178
Formula: C30H50O4

Common Name	Abrisapogenol C
IUPAC Name	(2R,3R,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol
Canonical SMILES	OC[C@@]1(C)C[C@H]2C3=CC[C@H]4[C@@]([C@]3(C)CC[C@]2([C@@H]([C@@H]1O)O)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H](C1(C)C)O
Standard InCHI	InChI=1S/C30H50O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)32)9-8-18-19-16-26(3,17-31)23(33)24(34)27(19,4)14-15-29(18,30)6/h8,19-24,31-34H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,24+,26+,27+,28-,29+,30+/m0/s1
Standard InCHIKey	CSHFZVTYURMCRK-LMDNQKESSA-N
External Identifiers	ChEMBL [N/A]; PubChem [14587365];
Reference of Component-Ingredient Pair	15256713

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1020	Abrus fruticulosus	Ji Gu Cao	鸡骨草
TCMH1814	Sophora subprostrata	Shan Dou Gen	山豆根

Ingredient ID: TCMC6149
Formula: C30H50O2

Common Name	Abrisapogenol G
IUPAC Name	(3S,4aR,6aR,6bS,8aR,9R,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicene-3,9-diol
Canonical SMILES	O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CCC2=C3CC(C)(C)C[C@H]([C@@]3(CC[C@@]12C)C)O)C)C
Standard InCHI	InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h21-24,31-32H,9-18H2,1-8H3/t21-,22+,23-,24+,27+,28-,29+,30+/m0/s1
Standard InCHIKey	RXWHEUZZKISIRT-COVNGFGYSA-N
External Identifiers	ChEMBL [N/A]; PubChem [14335986];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1020	Abrus fruticulosus	Ji Gu Cao	鸡骨草

Ingredient ID: TCMC6148
Formula: C30H48O2

Common Name	Abrisapogenol F
IUPAC Name	(4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,4a,6a,6b,9,9,12a-octamethyl-3,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-4-one
Canonical SMILES	O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1=O)C)C)C
Standard InCHI	InChI=1S/C30H48O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-23,31H,10-18H2,1-8H3/t20-,21-,22+,23-,27+,28-,29+,30+/m0/s1
Standard InCHIKey	UYPJXFIDKJZVOW-GSXZFILMSA-N
External Identifiers	ChEMBL [N/A]; PubChem [14335985];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1020	Abrus fruticulosus	Ji Gu Cao	鸡骨草

Ingredient ID: TCMC6147
Formula: C30H50O5

Common Name	Kudzusapogenol A
IUPAC Name	(2R,3R,4S,4aR,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-2,9-bis(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol
Canonical SMILES	OC[C@@]1(C)C[C@H]2C3=CC[C@H]4[C@@]([C@]3(C)CC[C@]2([C@@H]([C@@H]1O)O)C)(C)CC[C@@H]1[C@]4(C)CC[C@@H]([C@]1(C)CO)O
Standard InCHI	InChI=1S/C30H50O5/c1-25(16-31)15-19-18-7-8-21-27(3)11-10-22(33)28(4,17-32)20(27)9-12-30(21,6)29(18,5)14-13-26(19,2)24(35)23(25)34/h7,19-24,31-35H,8-17H2,1-6H3/t19-,20+,21+,22-,23-,24+,25+,26+,27-,28+,29+,30+/m0/s1
Standard InCHIKey	TVXOVTFPCNWYNK-WBTRRIRNSA-N
External Identifiers	ChEMBL [N/A]; PubChem [14335983];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1020	Abrus fruticulosus	Ji Gu Cao	鸡骨草

Ingredient ID: TCMC6146
Formula: C30H50O3

Common Name	Abrisapogenol D
IUPAC Name	(3S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol
Canonical SMILES	OC[C@@]1(C)C[C@@H](O)[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C
Standard InCHI	InChI=1S/C30H50O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)32)9-8-19-20-16-26(3,18-31)17-24(33)27(20,4)14-15-29(19,30)6/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21-,22+,23-,24+,26+,27+,28-,29+,30+/m0/s1
Standard InCHIKey	FNQMKNAFKUCFHU-UOPKKJJPSA-N
External Identifiers	ChEMBL [N/A]; PubChem [14335975];
Reference of Component-Ingredient Pair	8814953

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1020	Abrus fruticulosus	Ji Gu Cao	鸡骨草
TCMH1814	Sophora subprostrata	Shan Dou Gen	山豆根

Ingredient ID: TCMC6145
Formula: C30H50O4

Common Name	Abrisapogenol B
IUPAC Name	(3S,4S,4aR,6aR,6bS,8aR,9R,11S,12aS,14aR,14bR)-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol
Canonical SMILES	OC[C@]1(C)C[C@@H](O)[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@]1(C)CO)O)C
Standard InCHI	InChI=1S/C30H50O4/c1-25(17-31)15-20-19-7-8-22-27(3)11-10-23(33)28(4,18-32)21(27)9-12-30(22,6)29(19,5)14-13-26(20,2)24(34)16-25/h7,20-24,31-34H,8-18H2,1-6H3/t20-,21+,22+,23-,24+,25-,26+,27-,28+,29+,30+/m0/s1
Standard InCHIKey	VEDTYRJAYMXHSG-YGRZPYPDSA-N
External Identifiers	ChEMBL [N/A]; PubChem [14335972];
Reference of Component-Ingredient Pair	8477508

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1020	Abrus fruticulosus	Ji Gu Cao	鸡骨草

Ingredient ID: TCMC6144
Formula: C30H50O4

Common Name	Abrisapogenol E
IUPAC Name	(3S,4S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol
Canonical SMILES	OC[C@@]1(C)C[C@@H](O)[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H]([C@]1(C)CO)O)C
Standard InCHI	InChI=1S/C30H50O4/c1-25(17-31)15-20-19-7-8-22-27(3)11-10-23(33)28(4,18-32)21(27)9-12-30(22,6)29(19,5)14-13-26(20,2)24(34)16-25/h7,20-24,31-34H,8-18H2,1-6H3/t20-,21+,22+,23-,24+,25+,26+,27-,28+,29+,30+/m0/s1
Standard InCHIKey	VEDTYRJAYMXHSG-ZNAAODMYSA-N
External Identifiers	ChEMBL [N/A]; PubChem [14335966];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1020	Abrus fruticulosus	Ji Gu Cao	鸡骨草
TCMH1814	Sophora subprostrata	Shan Dou Gen	山豆根

Ingredient ID: TCMC604
Formula: C12H14N2O2

Common Name	Abrine
IUPAC Name	(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
Canonical SMILES	CN[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
Standard InCHI	InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1
Standard InCHIKey	CZCIKBSVHDNIDH-NSHDSACASA-N
External Identifiers	ChEMBL [CHEMBL552941]; PubChem [160511];
Reference of Component-Ingredient Pair	23788630

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1020	Abrus fruticulosus	Ji Gu Cao	鸡骨草
TCMH2278	Abrus precatorius	Xiang Si Zi	相思子
TCMH2277	Abrus precatorius	Xiang Si Teng	相思藤

Ingredient ID: TCMC5241
Formula: C30H50O2

Common Name	Sophoradiol
IUPAC Name	(3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol
Canonical SMILES	O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)C[C@H]1O)C)C)C
Standard InCHI	InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27+,28-,29+,30+/m0/s1
Standard InCHIKey	ZEGUWBQDYDXBNS-FVFJQADASA-N
External Identifiers	ChEMBL [N/A]; PubChem [9846221];
Reference of Component-Ingredient Pair	24168266

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH677	Pueraria lobata	Ge Gen	葛根
TCMH1020	Abrus fruticulosus	Ji Gu Cao	鸡骨草
TCMH938	Sophora japonica	Huai Hua	槐花
TCMH1814	Sophora subprostrata	Shan Dou Gen	山豆根

Ingredient ID: TCMC5169
Formula: C36H54O10

Common Name	Abrusoside A
IUPAC Name	(1S,3R,6S,7S,8R,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
Canonical SMILES	OC[C@H]1O[C@@H](O[C@H]2CC[C@]34[C@H]([C@]2(C)C(=O)[O-])CC[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)CC[C@@H]3[C@@H]([C@@H]2CC=C(C(=O)O2)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI	InChI=1S/C36H54O10/c1-18-6-7-21(44-29(18)41)19(2)20-10-12-33(4)23-8-9-24-34(5,31(42)43)25(46-30-28(40)27(39)26(38)22(16-37)45-30)11-13-35(24)17-36(23,35)15-14-32(20,33)3/h6,19-28,30,37-40H,7-17H2,1-5H3,(H,42,43)/p-1/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28+,30-,32+,33-,34-,35+,36-/m0/s1
Standard InCHIKey	CJHYXUPCGHKJOO-AYOTXDKCSA-M
External Identifiers	ChEMBL [CHEMBL471718]; PubChem [6857683];
Reference of Component-Ingredient Pair	12168762

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1020	Abrus fruticulosus	Ji Gu Cao	鸡骨草

Ingredient ID: TCMC3434
Formula: C48H78O18

Common Name	Soyasaponin I
IUPAC Name	(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Canonical SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)C(=O)[O-])O[C@H]2CC[C@]3([C@H]([C@@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)C[C@H]2O)C)C)C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
Standard InCHI	InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/p-1/t21-,23-,24+,25+,26+,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
Standard InCHIKey	PTDAHAWQAGSZDD-IOVCITQVSA-M
External Identifiers	ChEMBL [CHEMBL511016]; PubChem [122097];
Reference of Component-Ingredient Pair	17455466

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH834	Semen glycine max	Hei Dou	黑豆
TCMH1020	Abrus fruticulosus	Ji Gu Cao	鸡骨草
TCMH1215	Sophora flavescens	Ku Shen	苦参

Ingredient ID: TCMC2749
Formula: C15H12O4

Common Name	2',4',6-Trihydroxychalcone
IUPAC Name	(E)-3-phenyl-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one
Canonical SMILES	Oc1cc(O)c(c(c1)O)C(=O)/C=C/c1ccccc1
Standard InCHI	InChI=1S/C15H12O4/c16-11-8-13(18)15(14(19)9-11)12(17)7-6-10-4-2-1-3-5-10/h1-9,16,18-19H/b7-6+
Standard InCHIKey	LOYXTWZXLWHMBX-VOTSOKGWSA-N
External Identifiers	ChEMBL [CHEMBL129371]; PubChem [6474295];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1020	Abrus fruticulosus	Ji Gu Cao	鸡骨草

Properties

Ingredient ID	Formulae	Name	MW	AlogP	MlogP	XlogP	# HBA	# HBD	PSA	# Rotatable Bond	# Ring	# Heacy Atom	Lipinski RO5 Violation
TCMC604	C12H14N2O2	Abrine	218.11	-1.073	2.34	1.596	4	3	65.12	6	2	16	0
TCMC942	C15H20O4	Coronopilin	264.14	0.2625	2.67	0.578	4	1	63.6	3	3	19	0
TCMC2749	C15H12O4	2',4',6-Trihydroxychalcone	256.07	-1.2836	2.67	4.248	1	3	77.76	6	2	19	0
TCMC3434	C48H78O18	Soyasaponin I	941.5109906	-3.9685	4.76	3.675	18	10	297.81	9	8	66	2
TCMC5169	C36H54O10	Abrusoside A	645.3638729	-1.048	4.32	6.173	10	4	165.81	6	7	46	1
TCMC5241	C30H50O2	Sophoradiol	442.3810808	2.4385	4.54	9.039	2	2	40.46	0	5	32	1
TCMC6144	C30H50O4	Abrisapogenol E	474.3709101	0.2571	4.32	6.571	4	4	80.92	2	5	34	1
TCMC6145	C30H50O4	Abrisapogenol B	474.3709101	0.2571	4.32	6.571	4	4	80.92	2	5	34	1
TCMC6146	C30H50O3	Abrisapogenol D	458.3759955	1.3478	4.43	7.274	3	3	60.69	1	5	33	1
TCMC6147	C30H50O5	Kudzusapogenol A	490.3658247	-0.316	4.21	6.399	5	5	101.15	2	5	35	1
TCMC6148	C30H48O2	Abrisapogenol F	440.3654308	2.6578	4.54	8.432	2	1	37.3	0	5	32	1
TCMC6149	C30H50O2	Abrisapogenol G	442.3810808	2.7644	4.54	8.294	2	2	40.46	0	5	32	1
TCMC6178	C30H50O4	Abrisapogenol C	474.3709101	0.7747	4.32	7.102	4	4	80.92	1	5	34	1
TCMC6346	C30H50O3	Abrisapogenol A	458.3759955	1.3478	4.43	7.274	3	3	60.69	1	5	33	1
TCMC6471	C48H78O17	Kaikasaponin Iii	925.516076	-2.8778	4.87	4.807	17	9	277.58	8	8	65	2
TCMC7129	C48H74O20	Abrisaponin I	968.4616947	-5.3088	4.54	0.515	20	9	334.78	10	8	68	2

Download Data

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Data Section	Select to Download
1. General Information of the Component
2. TCM Prescriptions with the Component
3. Putative Targets
4. Activity & References for Filtering Putative Targets
5. Ingredient Data & Chemical Structure Information (Properties, InChI, InChIkey, SMILES, etc.)

Component: Abrus fruticulosus 鸡骨草

Description of the Component

Component ID

Latin Name

English Name

Chinese Pinyin Name

中文名

TCM Properties

TCM Meridians

Therapeutic Class English

Therapeutic Class Chinese

Functions

Toxicity

Geo-authentic habitats (道地产区)

Reference

Barcode ID

Barcode Source

TCM Prescriptions with the Component

Targeted Human Proteins by the Ingredient of Component

Targeted Pathogenic Microbes by the Ingredient of Component

Ingredient Structrues

Ingredient ID: TCMC942

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC7129

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC6471

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC6346

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC6178

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC6149

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC6148

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC6147

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC6146

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC6145

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC6144

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC604

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC5241

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC5169

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC3434

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC2749

Occurrence of the ingredient across TCM components

Properties

Download Data