TCM-ID Component

Component: Ajuga ciliata 筋骨草

Description of the Component

Component ID	TCMH1101
Latin Name	Ajuga ciliata
English Name	Ciliate bugle
Chinese Pinyin Name	Jin Gu Cao
中文名	筋骨草
TCM Properties
TCM Meridians
Therapeutic Class English
Therapeutic Class Chinese
Functions
Toxicity	NA
Geo-authentic habitats (道地产区)	NA
Reference	CFDA
Barcode ID	ITSAN1803-14
Barcode Source	BOLDSYSTEMS

TCM Prescriptions with the Component

Prescription ID	Prescription English Name	Prescription Chinese Name
TCMFx4268	Jin Gu Cao Capsules	筋骨草胶囊
TCMFx4276	Jin Gu Cao Tablets	筋骨草片

Targeted Human Proteins by the Ingredient of Component

Target ID	Gene Symbol	Target Name	Target Class	Uniprot ID

Targeted Pathogenic Microbes by the Ingredient of Component

Target ID	Target Name

Ingredient Structrues

Ingredient ID: TCMC6152
Formula: C31H42O11

Common Name	Ajugamarin A2
IUPAC Name	[(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (E)-2-methylbut-2-enoate
Canonical SMILES	C/C=C(/C(=O)O[C@@H]1CC[C@@]2([C@]3([C@H]1[C@@](C)(C[C@@H](C1=CC(=O)OC1)OC(=O)C)[C@H](C)C[C@@H]3OC(=O)C)COC(=O)C)CO2)C
Standard InCHI	InChI=1S/C31H42O11/c1-8-17(2)28(36)42-23-9-10-30(15-39-30)31(16-38-19(4)32)25(41-21(6)34)11-18(3)29(7,27(23)31)13-24(40-20(5)33)22-12-26(35)37-14-22/h8,12,18,23-25,27H,9-11,13-16H2,1-7H3/b17-8+/t18-,23-,24+,25+,27-,29+,30+,31-/m1/s1
Standard InCHIKey	IAAHUGSOWYSQSN-BEEMTZEWSA-N
External Identifiers	ChEMBL [CHEMBL1813872]; PubChem [14356994];
Reference of Component-Ingredient Pair	12494759

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1101	Ajuga ciliata	Jin Gu Cao	筋骨草

Ingredient ID: TCMC6151
Formula: C29H42O9

Common Name	Ajugamarin F4
IUPAC Name	[(1S)-2-[(1S,2R,4S,4aR,5R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2S)-2-methylbutanoate
Canonical SMILES	CC[C@@H](C(=O)O[C@H](C1=CC(=O)OC1)C[C@@]1(C)[C@H](C)C[C@@H]([C@@]2([C@@H]1CCC[C@@]12CO1)COC(=O)C)OC(=O)C)C
Standard InCHI	InChI=1S/C29H42O9/c1-7-17(2)26(33)38-22(21-12-25(32)34-14-21)13-27(6)18(3)11-24(37-20(5)31)29(16-35-19(4)30)23(27)9-8-10-28(29)15-36-28/h12,17-18,22-24H,7-11,13-16H2,1-6H3/t17-,18+,22-,23+,24-,27-,28-,29-/m0/s1
Standard InCHIKey	LJHYCABROUGORR-DUWLCKCXSA-N
External Identifiers	ChEMBL [N/A]; PubChem [14356990];
Reference of Component-Ingredient Pair	26197499

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1101	Ajuga ciliata	Jin Gu Cao	筋骨草

Ingredient ID: TCMC5109
Formula: C29H40O10

Common Name	Ajugamarin
IUPAC Name	[(1R,4R,4aR,5S,7R,8S,8aR)-5-acetyloxy-4a-(acetyloxymethyl)-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-1-yl] (E)-2-methylbut-2-enoate
Canonical SMILES	C/C=C(/C(=O)O[C@@H]1CC[C@@]2([C@]3([C@H]1[C@@](C)(C[C@@H](C1=CC(=O)OC1)O)[C@H](C)C[C@@H]3OC(=O)C)COC(=O)C)CO2)C
Standard InCHI	InChI=1S/C29H40O10/c1-7-16(2)26(34)39-22-8-9-28(14-37-28)29(15-36-18(4)30)23(38-19(5)31)10-17(3)27(6,25(22)29)12-21(32)20-11-24(33)35-13-20/h7,11,17,21-23,25,32H,8-10,12-15H2,1-6H3/b16-7+/t17-,21+,22-,23+,25-,27+,28+,29-/m1/s1
Standard InCHIKey	HZPBAEMQRBYDPW-CJARLIFWSA-N
External Identifiers	ChEMBL [CHEMBL1813866]; PubChem [6440613];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1101	Ajuga ciliata	Jin Gu Cao	筋骨草

Properties

Ingredient ID	Formulae	Name	MW	AlogP	MlogP	XlogP	# HBA	# HBD	PSA	# Rotatable Bond	# Ring	# Heacy Atom	Lipinski RO5 Violation
TCMC5109	C29H40O10	Ajugamarin	548.2621475	0.3494	3.55	3.172	10	1	137.96	11	4	39	1
TCMC6151	C29H42O9	Ajugamarin F4	534.2828829	-0.1799	3.66	4.531	9	0	117.73	12	4	38	1
TCMC6152	C31H42O11	Ajugamarin A2	590.2727122	0.7285	3.66	3.912	11	0	144.03	13	4	42	2

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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.)