TCM-ID Component

Description of the Component

Component ID	TCMH1245
Latin Name	Stellera chamaejasme
English Name	Chinese stellera
Chinese Pinyin Name	Lang Du
中文名	狼毒
TCM Properties
TCM Meridians
Therapeutic Class English
Therapeutic Class Chinese
Functions
Toxicity	NA
Geo-authentic habitats (道地产区)	Anhui Province, Heilongjiang Province
Reference	CFDA
Barcode ID	ITSAB3705-14
Barcode Source	BOLDSYSTEMS

TCM Prescriptions with the Component

Prescription ID	Prescription English Name	Prescription Chinese Name
TCMFx4656	Jie He Ling Tablets	结核灵片
TCMFx5174	Qu Feng Shi Zhi Tong Powder	祛风湿止痛散
TCMFx6259	You Fu Ning Capsules	优福宁胶囊

Targeted Human Proteins by the Ingredient of Component

Target ID	Gene Symbol	Target Name	Target Class	Uniprot ID
TCMT1	EHMT2	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Transferase	Q96KQ7
TCMT125	GBA	Beta-glucocerebrosidase	Hydrolase	P04062
TCMT13	APEX1	DNA-(apurinic or apyrimidinic site) lyase	Lyase	P27695
TCMT131	ACHE	Acetylcholinesterase	Hydrolase	P22303
TCMT133	CA1	Carbonic anhydrase I	Lyase	P00915
TCMT134	CA2	Carbonic anhydrase II	Lyase	P00918
TCMT136	CA12	Carbonic anhydrase XII	Lyase	O43570
TCMT137	CA9	Carbonic anhydrase IX	Lyase	Q16790
TCMT162	UGT1A1	UDP-glucuronosyltransferase 1-1	Transferase	P22309
TCMT17	POLB	DNA polymerase beta	Transferase	P06746
TCMT18	GAA	Lysosomal alpha-glucosidase	Hydrolase	P10253
TCMT2	MAPT	Microtubule-associated protein tau	Unclassified	P10636
TCMT207	BACE1	Beta-secretase 1	Protease	P56817
TCMT223	AKR1B1	Aldose reductase	Oxidoreductase	P15121
TCMT27	DRD1	Dopamine D1 receptor	GPCR	P21728
TCMT3	ALOX15	Arachidonate 15-lipoxygenase	Oxidoreductase	P16050
TCMT33	CYP3A4	Cytochrome P450 3A4	Oxidoreductase	P08684
TCMT34	CYP2D6	Cytochrome P450 2D6	Oxidoreductase	P10635
TCMT45	APP	Beta amyloid A4 protein	Unclassified	P05067
TCMT69	THRB	Thyroid hormone receptor beta-1	Nuclear receptor	P10828
TCMT8	KDM4E	Lysine-specific demethylase 4D-like	Oxidoreductase	B2RXH2

Targeted Pathogenic Microbes by the Ingredient of Component

Target ID	Target Name
TCMT1438	Plasmodium falciparum

Ingredient Structrues

Ingredient ID: TCMC991
Formula: C9H6O4

Common Name	Daphnetin
IUPAC Name	7,8-dihydroxychromen-2-one
Canonical SMILES	O=c1ccc2c(o1)c(O)c(cc2)O
Standard InCHI	InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H
Standard InCHIKey	ATEFPOUAMCWAQS-UHFFFAOYSA-N
External Identifiers	ChEMBL [CHEMBL244948]; PubChem [5280569];
Reference of Component-Ingredient Pair	21837973

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH845	Auricularia auricula-judae	Hei Mu Er	黑木耳
TCMH1245	Stellera chamaejasme	Lang Du	狼毒
TCMH1518	Chaenomeles sinensis	Mu Gua	木瓜
TCMH1359	Pyrola calliantha	Lu Xian Cao	鹿衔草
TCMH1658	Euphorbia lathyris	Qian Jin Zi	千金子

Ingredient ID: TCMC85
Formula: C32H26O10

Common Name	(2S)-3-[(2S,3S)-5,7-Dihydroxy-2-(4-Methoxyphenyl)-4-Oxo-2,3-Dihydrochromen-3-Yl]-5,7-Dihydroxy-2-(4-Methoxyphenyl)-2,3-Dihydrochromen-4-One
IUPAC Name	(2S)-3-[(2S,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
Canonical SMILES	COc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)C1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)OC)O
Standard InCHI	InChI=1S/C32H26O10/c1-39-19-7-3-15(4-8-19)31-27(29(37)25-21(35)11-17(33)13-23(25)41-31)28-30(38)26-22(36)12-18(34)14-24(26)42-32(28)16-5-9-20(40-2)10-6-16/h3-14,27-28,31-36H,1-2H3/t27-,28?,31-,32-/m1/s1
Standard InCHIKey	BTCICADMSGBCKA-VGVWILAUSA-N
External Identifiers	ChEMBL [CHEMBL1545093]; PubChem [16745525];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1245	Stellera chamaejasme	Lang Du	狼毒

Ingredient ID: TCMC744
Formula: C19H18O8

Common Name	Atranorin
IUPAC Name	(3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenyl) 3-formyl-2,4-dihydroxy-6-methylbenzoate
Canonical SMILES	COC(=O)c1c(C)cc(c(c1O)C)OC(=O)c1c(C)cc(c(c1O)C=O)O
Standard InCHI	InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3
Standard InCHIKey	YLOYKYXNDHOHHT-UHFFFAOYSA-N
External Identifiers	ChEMBL [CHEMBL173395]; PubChem [68066];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH522	Vanilla planifolia	Du Jiao Qiu	独脚球
TCMH1245	Stellera chamaejasme	Lang Du	狼毒
TCMH1224	Tinospora cordifolia	Kuan Jin Teng	宽筋藤

Ingredient ID: TCMC7294
Formula: C33H28O10

Common Name	Chamaejasmenin C
IUPAC Name	(2S,3S)-5,7-dihydroxy-3-[(2S,3S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
Canonical SMILES	COc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@H]1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)OC)c1ccc(cc1)OC)O
Standard InCHI	InChI=1S/C33H28O10/c1-39-19-8-4-16(5-9-19)32-28(30(37)26-22(35)12-18(34)13-24(26)42-32)29-31(38)27-23(36)14-21(41-3)15-25(27)43-33(29)17-6-10-20(40-2)11-7-17/h4-15,28-29,32-36H,1-3H3/t28-,29-,32-,33-/m1/s1
Standard InCHIKey	RCENZFSDCKZBLJ-HDFRUCAHSA-N
External Identifiers	ChEMBL [N/A]; PubChem [102351387];
Reference of Component-Ingredient Pair	23934879

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1245	Stellera chamaejasme	Lang Du	狼毒

Ingredient ID: TCMC6914
Formula: C32H26O10

Common Name	Chamaejasmenin A
IUPAC Name	(2S,3R)-3-[(2R,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
Canonical SMILES	COc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)OC)O
Standard InCHI	InChI=1S/C32H26O10/c1-39-19-7-3-15(4-8-19)31-27(29(37)25-21(35)11-17(33)13-23(25)41-31)28-30(38)26-22(36)12-18(34)14-24(26)42-32(28)16-5-9-20(40-2)10-6-16/h3-14,27-28,31-36H,1-2H3/t27-,28+,31+,32-
Standard InCHIKey	BTCICADMSGBCKA-COWFKMKXSA-N
External Identifiers	ChEMBL [N/A]; PubChem [71728343];
Reference of Component-Ingredient Pair	15997133

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1245	Stellera chamaejasme	Lang Du	狼毒

Ingredient ID: TCMC6537
Formula: C32H26O10

Common Name	Chamaejasmenin B
IUPAC Name	(2S,3S)-3-[(2S,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
Canonical SMILES	COc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@H]1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)OC)O
Standard InCHI	InChI=1S/C32H26O10/c1-39-19-7-3-15(4-8-19)31-27(29(37)25-21(35)11-17(33)13-23(25)41-31)28-30(38)26-22(36)12-18(34)14-24(26)42-32(28)16-5-9-20(40-2)10-6-16/h3-14,27-28,31-36H,1-2H3/t27-,28-,31-,32-/m1/s1
Standard InCHIKey	BTCICADMSGBCKA-QWWQXMGCSA-N
External Identifiers	ChEMBL [N/A]; PubChem [21676273];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1245	Stellera chamaejasme	Lang Du	狼毒

Ingredient ID: TCMC6505
Formula: C31H24O10

Common Name	Sikokianin A
IUPAC Name	(2S,3S)-3-[(2S,3S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Canonical SMILES	COc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@H]1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O
Standard InCHI	InChI=1S/C31H24O10/c1-39-19-8-4-15(5-9-19)31-27(29(38)25-21(36)11-18(34)13-23(25)41-31)26-28(37)24-20(35)10-17(33)12-22(24)40-30(26)14-2-6-16(32)7-3-14/h2-13,26-27,30-36H,1H3/t26-,27-,30-,31-/m1/s1
Standard InCHIKey	QOPUSVUZHPIYER-GERHYJQASA-N
External Identifiers	ChEMBL [N/A]; PubChem [21636083];
Reference of Component-Ingredient Pair	18649308

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1245	Stellera chamaejasme	Lang Du	狼毒

Ingredient ID: TCMC6252
Formula: C33H28O10

Common Name	Ruixianglangdusu A
IUPAC Name	(2R,3R)-5,7-dihydroxy-3-[(2R,3R)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
Canonical SMILES	COc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1[C@@H]1[C@@H](Oc2c(C1=O)c(O)cc(c2)OC)c1ccc(cc1)OC)O
Standard InCHI	InChI=1S/C33H28O10/c1-39-19-8-4-16(5-9-19)32-28(30(37)26-22(35)12-18(34)13-24(26)42-32)29-31(38)27-23(36)14-21(41-3)15-25(27)43-33(29)17-6-10-20(40-2)11-7-17/h4-15,28-29,32-36H,1-3H3/t28-,29-,32-,33-/m0/s1
Standard InCHIKey	RCENZFSDCKZBLJ-IKFSTVPESA-N
External Identifiers	ChEMBL [CHEMBL2375493]; PubChem [15508164];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1245	Stellera chamaejasme	Lang Du	狼毒

Ingredient ID: TCMC5985
Formula: C30H22O10

Common Name	Isoneochamaejasmin A
IUPAC Name	(2S,3S)-3-[(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Canonical SMILES	Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O
Standard InCHI	InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26+,29-,30+
Standard InCHIKey	RNQBLQALVMHBKH-JXALSKIBSA-N
External Identifiers	ChEMBL [N/A]; PubChem [12991583];
Reference of Component-Ingredient Pair	24452863

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1245	Stellera chamaejasme	Lang Du	狼毒

Ingredient ID: TCMC5776
Formula: C32H26O10

Common Name	Isochamaejasmenin B
IUPAC Name	(2S,3S)-3-[(2R,3R)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
Canonical SMILES	COc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)OC)O
Standard InCHI	InChI=1S/C32H26O10/c1-39-19-7-3-15(4-8-19)31-27(29(37)25-21(35)11-17(33)13-23(25)41-31)28-30(38)26-22(36)12-18(34)14-24(26)42-32(28)16-5-9-20(40-2)10-6-16/h3-14,27-28,31-36H,1-2H3/t27-,28+,31-,32+
Standard InCHIKey	BTCICADMSGBCKA-WVKQWSHJSA-N
External Identifiers	ChEMBL [N/A]; PubChem [11753405];
Reference of Component-Ingredient Pair	15997133

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1245	Stellera chamaejasme	Lang Du	狼毒

Ingredient ID: TCMC5680
Formula: C30H22O10

Common Name	(+)-Chamaejasmin
IUPAC Name	(2S,3R)-3-[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Canonical SMILES	Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O
Standard InCHI	InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26-,29+,30+/m0/s1
Standard InCHIKey	RNQBLQALVMHBKH-SRPPIYJJSA-N
External Identifiers	ChEMBL [N/A]; PubChem [11353243];
Reference of Component-Ingredient Pair	US2005095954

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1245	Stellera chamaejasme	Lang Du	狼毒

Ingredient ID: TCMC5649
Formula: C32H26O10

Common Name	Chamaejasmenin D
IUPAC Name	(2S,3S)-5,7-dihydroxy-3-[(2S,3S)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Canonical SMILES	COc1ccc(cc1)[C@H]1Oc2cc(OC)cc(c2C(=O)[C@H]1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O
Standard InCHI	InChI=1S/C32H26O10/c1-39-19-9-5-16(6-10-19)32-28(30(38)26-22(36)13-20(40-2)14-24(26)42-32)27-29(37)25-21(35)11-18(34)12-23(25)41-31(27)15-3-7-17(33)8-4-15/h3-14,27-28,31-36H,1-2H3/t27-,28-,31-,32-/m1/s1
Standard InCHIKey	BFPJOJFVZXWMSM-QWWQXMGCSA-N
External Identifiers	ChEMBL [N/A]; PubChem [11250034];
Reference of Component-Ingredient Pair	15997133

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1245	Stellera chamaejasme	Lang Du	狼毒

Ingredient ID: TCMC5570
Formula: C35H52O9

Common Name	Pentadecadienoic Acid
IUPAC Name	[(1R,2S,4R,5S,6S,10S,11R,12R,14R,15R)-5,6,11,15-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-14-yl] (2E,4E)-pentadeca-2,4-dienoate
Canonical SMILES	CCCCCCCCCC/C=C/C=C/C(=O)O[C@]1(C[C@@H](C)[C@]2([C@H]([C@H]1O)[C@@H]1O[C@]1(CO)[C@H]([C@]1([C@H]2C=C(C1=O)C)O)O)O)C(=C)C
Standard InCHI	InChI=1S/C35H52O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-26(37)43-32(22(2)3)20-24(5)34(41)25-19-23(4)28(38)35(25,42)31(40)33(21-36)30(44-33)27(34)29(32)39/h15-19,24-25,27,29-31,36,39-42H,2,6-14,20-21H2,1,3-5H3/b16-15+,18-17+/t24-,25+,27-,29-,30+,31-,32-,33+,34+,35-/m1/s1
Standard InCHIKey	GXLKADKAZHQTAZ-KRECEFITSA-N
External Identifiers	ChEMBL [N/A]; PubChem [11039381];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1245	Stellera chamaejasme	Lang Du	狼毒

Ingredient ID: TCMC5512
Formula: C31H24O10

Common Name	7-Methoxylneochaejasmin A
IUPAC Name	(2S,3S)-5,7-dihydroxy-3-[(2S,3S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Canonical SMILES	COc1cc(O)c2c(c1)O[C@@H]([C@@H](C2=O)[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)c1ccc(cc1)O
Standard InCHI	InChI=1S/C31H24O10/c1-39-19-12-21(36)25-23(13-19)41-31(15-4-8-17(33)9-5-15)27(29(25)38)26-28(37)24-20(35)10-18(34)11-22(24)40-30(26)14-2-6-16(32)7-3-14/h2-13,26-27,30-36H,1H3/t26-,27-,30-,31-/m1/s1
Standard InCHIKey	FXONQUVLAQIZDG-GERHYJQASA-N
External Identifiers	ChEMBL [N/A]; PubChem [10875364];
Reference of Component-Ingredient Pair	12450253

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1245	Stellera chamaejasme	Lang Du	狼毒

Ingredient ID: TCMC5306
Formula: C20H24O12

Common Name	O-[Β-D-Xylopyranosyl(1→6) Β-D-Glucopyranosyl] 7-Hydroxycoumarin
IUPAC Name	7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
Canonical SMILES	O=c1ccc2c(o1)cc(cc2)O[C@@H]1O[C@H](CO[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
Standard InCHI	InChI=1S/C20H24O12/c21-10-6-28-19(17(26)14(10)23)29-7-12-15(24)16(25)18(27)20(32-12)30-9-3-1-8-2-4-13(22)31-11(8)5-9/h1-5,10,12,14-21,23-27H,6-7H2/t10-,12-,14+,15-,16+,17-,18-,19+,20-/m1/s1
Standard InCHIKey	FCJIWTZAADYCGI-LUFRPPBASA-N
External Identifiers	ChEMBL [N/A]; PubChem [10072745];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1245	Stellera chamaejasme	Lang Du	狼毒

Ingredient ID: TCMC4803
Formula: C30H22O10

Common Name	Neochamaejasmenin A
IUPAC Name	(2S,3S)-3-[(2S,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Canonical SMILES	Oc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@H]1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O
Standard InCHI	InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26-,29-,30-/m1/s1
Standard InCHIKey	RNQBLQALVMHBKH-OIWKEWRZSA-N
External Identifiers	ChEMBL [CHEMBL452374]; PubChem [5320060];
Reference of Component-Ingredient Pair	29235122

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1245	Stellera chamaejasme	Lang Du	狼毒

Ingredient ID: TCMC4651
Formula: C20H14O7

Common Name	Daphnoretin Methyl Ether
IUPAC Name	6,7-dimethoxy-3-(2-oxochromen-7-yl)oxychromen-2-one
Canonical SMILES	COc1cc2cc(Oc3ccc4c(c3)oc(=O)cc4)c(=O)oc2cc1OC
Standard InCHI	InChI=1S/C20H14O7/c1-23-16-7-12-8-18(20(22)27-15(12)10-17(16)24-2)25-13-5-3-11-4-6-19(21)26-14(11)9-13/h3-10H,1-2H3
Standard InCHIKey	BCLNKNUUTUITEA-UHFFFAOYSA-N
External Identifiers	ChEMBL [N/A]; PubChem [5318544];
Reference of Component-Ingredient Pair	US2009170930

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1245	Stellera chamaejasme	Lang Du	狼毒

Ingredient ID: TCMC4468
Formula: C9H10O

Common Name	Cinnamic Alcohol
IUPAC Name	(E)-3-phenylprop-2-en-1-ol
Canonical SMILES	OC/C=C/c1ccccc1
Standard InCHI	InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+
Standard InCHIKey	OOCCDEMITAIZTP-QPJJXVBHSA-N
External Identifiers	ChEMBL [CHEMBL324794]; PubChem [5315892];
Reference of Component-Ingredient Pair	26795242

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1245	Stellera chamaejasme	Lang Du	狼毒

Ingredient ID: TCMC3794
Formula: C33H28O10

Common Name	Ruixianglangdusu B
IUPAC Name	(2S,3R)-5,7-dihydroxy-3-[(2S,3R)-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
Canonical SMILES	COc1ccc(cc1)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)OC)c1ccc(cc1)OC)O
Standard InCHI	InChI=1S/C33H28O10/c1-39-19-8-4-16(5-9-19)32-28(30(37)26-22(35)12-18(34)13-24(26)42-32)29-31(38)27-23(36)14-21(41-3)15-25(27)43-33(29)17-6-10-20(40-2)11-7-17/h4-15,28-29,32-36H,1-3H3/t28-,29-,32+,33+/m0/s1
Standard InCHIKey	RCENZFSDCKZBLJ-RYNFHTSCSA-N
External Identifiers	ChEMBL [N/A]; PubChem [390360];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1245	Stellera chamaejasme	Lang Du	狼毒

Ingredient ID: TCMC3417
Formula: C30H44O8

Common Name	Simplexin
IUPAC Name	(1R,2R,6S,7S,8R,10S,11S,12R,14S,16R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-nonyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
Canonical SMILES	CCCCCCCCC[C@@]12O[C@H]3[C@@](O1)(C[C@H]([C@@]1(O2)[C@H]3[C@@H]2O[C@@]2([C@H]([C@]2([C@H]1C=C(C2=O)C)O)O)CO)C)C(=C)C
Standard InCHI	InChI=1S/C30H44O8/c1-6-7-8-9-10-11-12-13-28-36-23-21-24-27(16-31,35-24)25(33)29(34)20(14-18(4)22(29)32)30(21,38-28)19(5)15-26(23,37-28)17(2)3/h14,19-21,23-25,31,33-34H,2,6-13,15-16H2,1,3-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28-,29-,30+/m1/s1
Standard InCHIKey	JAQJQYMDHBSCKO-JDVVNZBPSA-N
External Identifiers	ChEMBL [CHEMBL444290]; PubChem [119045];
Reference of Component-Ingredient Pair	6523506

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1245	Stellera chamaejasme	Lang Du	狼毒

Ingredient ID: TCMC3056
Formula: C13H28

Common Name	N-Tridecane
IUPAC Name	tridecane
Canonical SMILES	CCCCCCCCCCCCC
Standard InCHI	InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3
Standard InCHIKey	IIYFAKIEWZDVMP-UHFFFAOYSA-N
External Identifiers	ChEMBL [CHEMBL135694]; PubChem [12388];
Reference of Component-Ingredient Pair	22210557

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH228	Bupleurum chinense	Chai Hu	柴胡
TCMH1245	Stellera chamaejasme	Lang Du	狼毒
TCMH1721	Panax ginseng	Ren Shen	人参
TCMH2725	Fructus perillae	Zi Su Zi	紫苏子

Ingredient ID: TCMC2965
Formula: C12H26

Common Name	Dodecane
IUPAC Name	dodecane
Canonical SMILES	CCCCCCCCCCCC
Standard InCHI	InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
Standard InCHIKey	SNRUBQQJIBEYMU-UHFFFAOYSA-N
External Identifiers	ChEMBL [CHEMBL30959]; PubChem [8182];
Reference of Component-Ingredient Pair	22996259

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1245	Stellera chamaejasme	Lang Du	狼毒
TCMH1721	Panax ginseng	Ren Shen	人参
TCMH2241	Panax quinquefolium	Xi Yang Shen	西洋参

Ingredient ID: TCMC2611
Formula: C30H22O10

Common Name	Rel-Isochamaejasmin
IUPAC Name	(2S,3R)-3-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Canonical SMILES	Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1[C@@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O
Standard InCHI	InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26+,29+,30-
Standard InCHIKey	RNQBLQALVMHBKH-SQYWJIFTSA-N
External Identifiers	ChEMBL [CHEMBL3318021]; PubChem [390361];
Reference of Component-Ingredient Pair	20189612

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1245	Stellera chamaejasme	Lang Du	狼毒

Ingredient ID: TCMC2204
Formula: C9H6O3

Common Name	Umbelliferone
IUPAC Name	7-hydroxychromen-2-one
Canonical SMILES	Oc1ccc2c(c1)oc(=O)cc2
Standard InCHI	InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
Standard InCHIKey	ORHBXUUXSCNDEV-UHFFFAOYSA-N
External Identifiers	ChEMBL [CHEMBL51628]; PubChem [5281426];
Reference of Component-Ingredient Pair	24685503

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1895	Rhodiola sacra	Sheng Di Hong Jing Tian	圣地红景天
TCMH211	Atractylodes lancea	Cang Zhu	苍术
TCMH457	Euphorbia humifusa	Di Mian Cao	地绵草
TCMH1214	Picrasma quassioides	Ku Mu	苦木
TCMH2630	Citrus aurantium	Zhi Shi	枳实
TCMH1656	Angelica decursiva	Qian Hu	前胡
TCMH2495	Artemisia capillaris	Yin Chen Hao Gan Jin Gao	茵陈蒿干浸膏
TCMH266	Clerodendrum bungei	Chu Mu Dan	臭牡丹
TCMH2143	Sophora flavescens	Tu Ku Shen	土苦参
TCMH2513	Rhododendron mucronulatum	Ying Shan Hong	映山红
TCMH120	Atractylodes macrocephala	Bai Zhu	白术
TCMH568	Euphorbia hirta	Fei Yang Cao	飞杨草
TCMH845	Auricularia auricula-judae	Hei Mu Er	黑木耳
TCMH1796	Morus alba	Sang Shen Qing Gao	桑葚清膏
TCMH1139	Radix euphorbiae pekinensis	Jing Da Ji	京大戟
TCMH2072	Rhodomyrtus tomentosa	Tao Jin Niang Gen	桃金娘根
TCMH2710	Homo sapiens	Zi He Che	紫河车
TCMH517	Angelica pubescens	Du Huo	独活
TCMH526	Eucommia ulmoides	Du Zhong Ye	杜仲叶
TCMH423	Embelia parviflora	Dang Gui Teng	当归藤
TCMH422	Angelica sinensis	Dang Gui Gan Jin Gao	当归干浸膏
TCMH1245	Stellera chamaejasme	Lang Du	狼毒
TCMH1197	Selaginella tamariscina	Juan Bai	卷柏
TCMH1798	Morus alba	Sang Zhi	桑枝
TCMH1486	Ephedra sinica	Mi Ma Huang	蜜麻黄
TCMH2562	Ruta graveolens	Yun Xiang Jin Gao	芸香浸膏
TCMH1359	Pyrola calliantha	Lu Xian Cao	鹿衔草
TCMH2748	Datura stramonium	Zui Xian Tao	醉仙桃
TCMH1000	Foeniculum vulgare	Hui Xiang	茴香
TCMH202	Bombyx mori	Can Yong	蚕蛹
TCMH2449	Atropa belladonna	Ye Dian Qie	野颠茄
TCMH1658	Euphorbia lathyris	Qian Jin Zi	千金子
TCMH1179	Citri exocarpium rubrum	Ju Hong	橘红
TCMH148	Glehnia littoralis	Bei Sha Shen Liu Jin Gao	北沙参流浸膏
TCMH2282	Citrus medica	Xiang Yuan Pi	香橼皮
TCMH1437	Rhododendron dauricum	Man Shan Hong	满山红
TCMH13	Artemisia argyi	Ai Ye You	艾叶油
TCMH2211	Artemisia princeps	Wu Yue Ai	五月艾
TCMH1846	Artemisia capillaris	Shan Yin Chen	山茵陈
TCMH2154	Artemisia capillaris	Tu Yin Chen Hao	土茵陈蒿
TCMH2494	Artemisia capillaris	Yin Chen Hao	茵陈蒿
TCMH668	Rhodomyrtus tomentosa	Gang Ren Zi	岗稔子
TCMH421	Angelica sinensis	Dang Gui	当归
TCMH2281	Citrus medica	Xiang Yuan	香橼
TCMH524	Eucommia ulmoides	Du Zhong	杜仲
TCMH525	Eucommia ulmoides	Du Zhong Tan	杜仲炭
TCMH1734	Homo sapiens	Ren Zhong Bai	人中白
TCMH1398	Ephedra sinica	Ma Huang	麻黄
TCMH1399	Ephedra sinica	Ma Huang Gao	麻黄膏
TCMH1400	Ephedra sinica	Ma Huang Gen	麻黄根
TCMH1401	Ephedra sinica	Ma Huang Jin Gao	麻黄浸膏
TCMH371	Radix euphorbiae pekinensis	Da Ji	大戟
TCMH1215	Sophora flavescens	Ku Shen	苦参
TCMH2080	Sophora flavescens	Teng Ku Shen	藤苦参
TCMH279	Angelica pubescens	Chuan Du Huo	川独活
TCMH75	Bombyx mori	Bai Jiang Can	白僵蚕
TCMH197	Bombyx mori	Can E	蚕蛾
TCMH200	Bombyx mori	Can Jian	蚕茧
TCMH201	Bombyx mori	Can Sha	蚕砂
TCMH471	Atropa belladonna	Dian Qie Jin Gao	颠茄浸膏
TCMH472	Atropa belladonna	Dian Qie Liu Jin Gao	颠茄流浸膏
TCMH1792	Morus alba	Sang Pi	桑皮
TCMH1797	Morus alba	Sang Ye	桑叶
TCMH12	Artemisia argyi	Ai Ye	艾叶
TCMH1782	Ruta graveolens	San Ya Ku	三桠苦
TCMH454	Euphorbia humifusa	Di Jin Cao	地锦草
TCMH584	Datura stramonium	Feng Qie Hua	枫茄花
TCMH1442	Datura stramonium	Man Tuo Luo	曼陀罗
TCMH1443	Datura stramonium	Man Tuo Luo Jin Gao	曼陀罗浸膏
TCMH1794	Morus alba	Sang Shen	桑葚
TCMH1795	Morus alba	Sang Shen Jin Gao	桑葚浸膏
TCMH253	Citrus aurantium	Cheng Pi	橙皮
TCMH2613	Citrus aurantium	Zhi Geng	枳梗
TCMH2618	Citrus aurantium	Zhi Ke	枳壳
TCMH2619	Citrus aurantium	Zhi Ke Gan Jin Gao	枳壳干浸膏
TCMH147	Glehnia littoralis	Bei Sha Shen	北沙参

Ingredient ID: TCMC2101
Formula: C12H8O4

Common Name	Sphondin
IUPAC Name	6-methoxyfuro[2,3-h]chromen-2-one
Canonical SMILES	COc1cc2ccc(=O)oc2c2c1occ2
Standard InCHI	InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3
Standard InCHIKey	DLCJNIBLOSKIQW-UHFFFAOYSA-N
External Identifiers	ChEMBL [CHEMBL1452868]; PubChem [108104];
Reference of Component-Ingredient Pair	24306978

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1515	Auricularia auricula	Mu Er	木耳
TCMH845	Auricularia auricula-judae	Hei Mu Er	黑木耳
TCMH517	Angelica pubescens	Du Huo	独活
TCMH1245	Stellera chamaejasme	Lang Du	狼毒
TCMH74	Patrinia villosa	Bai Jiang	败酱
TCMH403	Zanthoxylum echinocarpum	Dan Mian Zhen	单面针
TCMH2593	Octopus vulgaris	Zhang Yu	章鱼
TCMH279	Angelica pubescens	Chuan Du Huo	川独活

Ingredient ID: TCMC1899
Formula: C20H22O6

Common Name	Pinoresinol
IUPAC Name	4-[(3R,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
Canonical SMILES	COc1cc(ccc1O)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)O
Standard InCHI	InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3/t13-,14-,19-,20+/m0/s1
Standard InCHIKey	HGXBRUKMWQGOIE-WZBLMQSHSA-N
External Identifiers	ChEMBL [CHEMBL487611]; PubChem [637584];
Reference of Component-Ingredient Pair	23444043

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH2367	Linum usitatissimum	Ya Ma Zi	亚麻子
TCMH914	Sesamum indicum	Hu Ma Ren	胡麻仁
TCMH2580	Coptis chinensis	Ze Xi Huang Lian	择细黄连
TCMH537	Centipeda minima	E Bu Shi Cao Nong Suo Ye	鹅不食草浓缩液
TCMH2381	Daphne genkwa	Yuan Hua Zhi Tiao	芫花枝条
TCMH2050	Punica granatum	Suan Shi Liu	酸石榴
TCMH1322	Solanum nigrum	Long Kui	龙葵
TCMH2360	Brucea javanica	Ya Dan Zi	鸦胆子
TCMH2239	Asarum sieboldii	Xi Xin	细辛
TCMH1245	Stellera chamaejasme	Lang Du	狼毒
TCMH1272	Forsythia suspensa	Lian Qiao	连翘
TCMH1086	Sambucus williamsii	Jie Gu Mu	接骨木
TCMH1943	Punica granatum	Shi Liu	石榴
TCMH1944	Punica granatum	Shi Liu Pi	石榴皮
TCMH1945	Punica granatum	Shi Liu Zi	石榴子
TCMH848	Sesamum indicum	Hei Zhi Ma	黑芝麻
TCMH913	Sesamum indicum	Hu Ma	胡麻
TCMH283	Coptis chinensis	Chuan Huang Lian	川黄连
TCMH972	Coptis chinensis	Huang Lian	黄连
TCMH973	Coptis chinensis	Huang Lian Gan Jin Gao	黄连干浸膏
TCMH975	Coptis chinensis	Huang Lian Xu	黄连须
TCMH1064	Coptis chinensis	Jiang Huang Lian	姜黄连
TCMH1161	Coptis chinensis	Jiu Huang Lian	酒黄连
TCMH2330	Coptis chinensis	Xiong Huang Lian	雄黄连
TCMH2531	Coptis chinensis	Yu Huang Lian	萸黄连
TCMH536	Centipeda minima	E Bu Shi Cao	鹅不食草
TCMH344	Daphne genkwa	Cu Yuan Hua	醋芫花
TCMH2378	Daphne genkwa	Yuan Hua	芫花
TCMH2379	Daphne genkwa	Yuan Hua Gen	芫花根
TCMH2380	Daphne genkwa	Yuan Hua Tiao	芫花条

Ingredient ID: TCMC1897
Formula: C13H10O5

Common Name	Pimpinellin
IUPAC Name	5,6-dimethoxyfuro[2,3-h]chromen-2-one
Canonical SMILES	COc1c(OC)c2occc2c2c1ccc(=O)o2
Standard InCHI	InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3
Standard InCHIKey	BQPRWZCEKZLBHL-UHFFFAOYSA-N
External Identifiers	ChEMBL [CHEMBL1491809]; PubChem [4825];
Reference of Component-Ingredient Pair	22532360

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1245	Stellera chamaejasme	Lang Du	狼毒
TCMH74	Patrinia villosa	Bai Jiang	败酱
TCMH403	Zanthoxylum echinocarpum	Dan Mian Zhen	单面针
TCMH1184	Citrus reticulata	Ju Pi	橘皮
TCMH1178	Citrus reticulata	Ju He	橘核

Ingredient ID: TCMC1404
Formula: C13H10O5

Common Name	Isopimpinellin
IUPAC Name	4,9-dimethoxyfuro[3,2-g]chromen-7-one
Canonical SMILES	COc1c2ccc(=O)oc2c(c2c1cco2)OC
Standard InCHI	InChI=1S/C13H10O5/c1-15-10-7-3-4-9(14)18-12(7)13(16-2)11-8(10)5-6-17-11/h3-6H,1-2H3
Standard InCHIKey	DFMAXQKDIGCMTL-UHFFFAOYSA-N
External Identifiers	ChEMBL [CHEMBL140796]; PubChem [68079];
Reference of Component-Ingredient Pair	22407843

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1656	Angelica decursiva	Qian Hu	前胡
TCMH1460	Zanthoxylum nitidum	Mao Liang Mian Zhen	毛两面针
TCMH1499	Changium smyrnioides	Ming Dang Shen	明党参
TCMH1872	Cnidium monnieri	She Ma Zi	蛇麻子
TCMH517	Angelica pubescens	Du Huo	独活
TCMH1245	Stellera chamaejasme	Lang Du	狼毒
TCMH74	Patrinia villosa	Bai Jiang	败酱
TCMH2562	Ruta graveolens	Yun Xiang Jin Gao	芸香浸膏
TCMH1277	Alpinia officinarum	Liang Jiang	良姜
TCMH2746	Piper hancei	Zuan Gu Feng	钻骨风
TCMH403	Zanthoxylum echinocarpum	Dan Mian Zhen	单面针
TCMH148	Glehnia littoralis	Bei Sha Shen Liu Jin Gao	北沙参流浸膏
TCMH562	Saposhnikovia divaricata	Fang Feng	防风
TCMH2282	Citrus medica	Xiang Yuan Pi	香橼皮
TCMH1866	Cnidium monnieri	She Chuang Zi	蛇床子
TCMH2281	Citrus medica	Xiang Yuan	香橼
TCMH279	Angelica pubescens	Chuan Du Huo	川独活
TCMH672	Alpinia officinarum	Gao Liang Jiang	高良姜
TCMH673	Alpinia officinarum	Gao Liang Jiang You	高良姜油
TCMH1782	Ruta graveolens	San Ya Ku	三桠苦
TCMH147	Glehnia littoralis	Bei Sha Shen	北沙参
TCMH275	Piper hancei	Chuan Bi Feng	穿壁风

Ingredient ID: TCMC1382
Formula: C12H8O4

Common Name	Isobergaptene
IUPAC Name	5-methoxyfuro[2,3-h]chromen-2-one
Canonical SMILES	COc1cc2occc2c2c1ccc(=O)o2
Standard InCHI	InChI=1S/C12H8O4/c1-14-9-6-10-8(4-5-15-10)12-7(9)2-3-11(13)16-12/h2-6H,1H3
Standard InCHIKey	AJSPSRWWZBBIOR-UHFFFAOYSA-N
External Identifiers	ChEMBL [CHEMBL141690]; PubChem [68082];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH517	Angelica pubescens	Du Huo	独活
TCMH1245	Stellera chamaejasme	Lang Du	狼毒
TCMH74	Patrinia villosa	Bai Jiang	败酱
TCMH403	Zanthoxylum echinocarpum	Dan Mian Zhen	单面针
TCMH562	Saposhnikovia divaricata	Fang Feng	防风
TCMH279	Angelica pubescens	Chuan Du Huo	川独活

Properties

Ingredient ID	Formulae	Name	MW	AlogP	MlogP	XlogP	# HBA	# HBD	PSA	# Rotatable Bond	# Ring	# Heacy Atom	Lipinski RO5 Violation
TCMC85	C32H26O10	(2S)-3-[(2S,3S)-5,7-Dihydroxy-2-(4-Methoxyphenyl)-4-Oxo-2,3-Dihydrochromen-3-Yl]-5,7-Dihydroxy-2-(4-Methoxyphenyl)-2,3-Dihydrochromen-4-One	570.15	-3.1708	3.88	2.362	2	4	151.98	11	6	42	0
TCMC744	C19H18O8	Atranorin	374.1	0.2728	2.67	4.034	4	3	130.36	13	2	27	0
TCMC991	C9H6O4	Daphnetin	178.03	-0.6506	2.01	0.998	1	2	66.76	2	2	13	0
TCMC1382	C12H8O4	Isobergaptene	216.04	0.0641	2.34	1.69	1	0	48.67	2	3	16	0
TCMC1404	C13H10O5	Isopimpinellin	246.05	0.0123	2.34	1.246	1	0	57.9	4	3	18	0
TCMC1897	C13H10O5	Pimpinellin	246.05	0.0123	2.34	1.246	1	0	57.9	4	3	18	0
TCMC1899	C20H22O6	Pinoresinol	358.14	-2.0222	3	1.684	2	2	77.38	8	4	26	0
TCMC2101	C12H8O4	Sphondin	216.04	0.0641	2.34	1.69	1	0	48.67	2	3	16	0
TCMC2204	C9H6O3	Umbelliferone	162.03	-0.1903	2.12	1.532	1	1	46.53	1	2	12	0
TCMC2611	C30H22O10	Rel-Isochamaejasmin	542.12	-3.9878	3.66	1.324	2	6	173.98	9	6	40	1
TCMC2965	C12H26	Dodecane	170.2034508	-2.7774	2.78	7.168	0	0	0	9	0	12	1
TCMC3056	C13H28	N-Tridecane	184.2191009	-3.0654	2.89	7.737	0	0	0	10	0	13	1
TCMC3417	C30H44O8	Simplexin	532.3036184	-3.0801	3.88	4.013	8	3	117.98	10	6	38	0
TCMC3794	C33H28O10	Ruixianglangdusu B	584.1682471	-2.7623	3.99	2.881	2	3	140.98	6	6	43	0
TCMC4468	C9H10O	Cinnamic Alcohol	134.0731649	0.0191	2.34	3.808	1	1	20.23	2	1	10	0
TCMC4651	C20H14O7	Daphnoretin Methyl Ether	366.0739528	0.0778	2.89	5.062	2	0	61.83	4	4	27	1
TCMC4803	C30H22O10	Neochamaejasmenin A	542.1212969	-3.9878	3.66	1.324	2	6	173.98	3	6	40	1
TCMC5306	C20H24O12	O-[Β-D-Xylopyranosyl(1→6) Β-D-Glucopyranosyl] 7-Hydroxycoumarin	456.1267762	-3.1056	2.34	-0.346	10	6	175.37	5	4	32	1
TCMC5512	C31H24O10	7-Methoxylneochaejasmin A	556.136947	-3.5793	3.77	1.843	2	5	162.98	4	6	41	0
TCMC5570	C35H52O9	Pentadecadienoic Acid	616.3611332	-3.3344	4.32	5.073	9	5	157.05	15	4	44	2
TCMC5649	C32H26O10	Chamaejasmenin D	570.152597	-3.1708	3.88	2.362	2	4	151.98	5	6	42	0
TCMC5680	C30H22O10	(+)-Chamaejasmin	542.1212969	-3.9878	3.66	1.324	2	6	173.98	3	6	40	1
TCMC5776	C32H26O10	Isochamaejasmenin B	570.152597	-3.1708	3.88	2.362	2	4	151.98	5	6	42	0
TCMC5985	C30H22O10	Isoneochamaejasmin A	542.1212969	-3.9878	3.66	1.324	2	6	173.98	3	6	40	1
TCMC6252	C33H28O10	Ruixianglangdusu A	584.1682471	-2.7623	3.99	2.881	2	3	140.98	6	6	43	0
TCMC6505	C31H24O10	Sikokianin A	556.136947	-3.5793	3.77	1.843	2	5	162.98	4	6	41	0
TCMC6537	C32H26O10	Chamaejasmenin B	570.152597	-3.1708	3.88	2.362	2	4	151.98	5	6	42	0
TCMC6914	C32H26O10	Chamaejasmenin A	570.152597	-3.1708	3.88	2.362	2	4	151.98	5	6	42	0
TCMC7294	C33H28O10	Chamaejasmenin C	584.1682471	-2.7623	3.99	2.881	2	3	140.98	6	6	43	0

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: Stellera chamaejasme 狼毒

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: TCMC991

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC85

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC744

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC7294

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC6914

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC6537

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC6505

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC6252

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC5985

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC5776

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC5680

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC5649

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC5570

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC5512

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC5306

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC4803

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC4651

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC4468

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC3794

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC3417

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC3056

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC2965

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC2611

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC2204

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC2101

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC1899

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC1897

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC1404

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC1382

Occurrence of the ingredient across TCM components

Properties