TCM-ID Component

Description of the Component

Component ID	TCMH1864
Latin Name	Phytolacca esculenta
English Name	Indian pokeweed
Chinese Pinyin Name	Shang Lu
中文名	商陆
TCM Properties	Cold,Bitter
TCM Meridians	Large Intestine,Kidney
Therapeutic Class English	Purging
Therapeutic Class Chinese	泻下
Functions	cause drastic purgation and also diuresis, counteract toxicity, and reduce modulation
Toxicity	Toxic
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
TCMFx3692	Da Fei Cao	达肺草
TCMFx2492	Liver Soothing Effector
TCMF2456	LX Pigment Removing Decoction
TCMF2515	Plus and Minus DH Decoction	加减地黄汤
TCMFx1937	Powder of Concha Ostreae and Alismatis	牡蛎泽泻散
TCMFx2236	Soothing Drink	疏凿饮子
TCMFx5267	Tan Jing Tablets	痰净片

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
TCMT101	PTPN1	Protein-tyrosine phosphatase 1B	Hydrolase	P18031
TCMT11	HIF1A	Hypoxia-inducible factor 1 alpha	Transcription factor	Q16665
TCMT125	GBA	Beta-glucocerebrosidase	Hydrolase	P04062
TCMT162	UGT1A1	UDP-glucuronosyltransferase 1-1	Transferase	P22309
TCMT18	GAA	Lysosomal alpha-glucosidase	Hydrolase	P10253
TCMT2	MAPT	Microtubule-associated protein tau	Unclassified	P10636
TCMT206	CYP2A6	Cytochrome P450 2A6	Oxidoreductase	P11509
TCMT207	BACE1	Beta-secretase 1	Protease	P56817
TCMT208	MAOA	Monoamine oxidase A	Oxidoreductase	P21397
TCMT223	AKR1B1	Aldose reductase	Oxidoreductase	P15121
TCMT3	ALOX15	Arachidonate 15-lipoxygenase	Oxidoreductase	P16050
TCMT31	CYP2C19	Cytochrome P450 2C19	Oxidoreductase	P33261
TCMT33	CYP3A4	Cytochrome P450 3A4	Oxidoreductase	P08684
TCMT336	IDO1	Indoleamine 2,3-dioxygenase	Oxidoreductase	P14902
TCMT34	CYP2D6	Cytochrome P450 2D6	Oxidoreductase	P10635
TCMT8	KDM4E	Lysine-specific demethylase 4D-like	Oxidoreductase	B2RXH2
TCMT87	CYP2C9	Cytochrome P450 2C9	Oxidoreductase	P11712

Targeted Pathogenic Microbes by the Ingredient of Component

Target ID	Target Name

Ingredient Structrues

Ingredient ID: TCMC787
Formula: C12H8O4

Common Name	Bergapten
IUPAC Name	4-methoxyfuro[3,2-g]chromen-7-one
Canonical SMILES	COc1c2ccc(=O)oc2cc2c1cco2
Standard InCHI	InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
Standard InCHIKey	BGEBZHIAGXMEMV-UHFFFAOYSA-N
External Identifiers	ChEMBL [CHEMBL24171]; PubChem [2355];
Reference of Component-Ingredient Pair	22407843

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH2630	Citrus aurantium	Zhi Shi	枳实
TCMH1656	Angelica decursiva	Qian Hu	前胡
TCMH2072	Rhodomyrtus tomentosa	Tao Jin Niang Gen	桃金娘根
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
TCMH422	Angelica sinensis	Dang Gui Gan Jin Gao	当归干浸膏
TCMH74	Patrinia villosa	Bai Jiang	败酱
TCMH2562	Ruta graveolens	Yun Xiang Jin Gao	芸香浸膏
TCMH693	Cudrania cochinchinensis	Gou Ji	狗脊
TCMH1277	Alpinia officinarum	Liang Jiang	良姜
TCMH1864	Phytolacca esculenta	Shang Lu	商陆
TCMH1359	Pyrola calliantha	Lu Xian Cao	鹿衔草
TCMH2066	Santalum album	Tan Xiang	檀香
TCMH2174	Angelica dahurica	Wu Bai Zhi	吴白芷
TCMH403	Zanthoxylum echinocarpum	Dan Mian Zhen	单面针
TCMH1179	Citri exocarpium rubrum	Ju Hong	橘红
TCMH148	Glehnia littoralis	Bei Sha Shen Liu Jin Gao	北沙参流浸膏
TCMH562	Saposhnikovia divaricata	Fang Feng	防风
TCMH2180	Ficus carica	Wu Hua Guo	无花果
TCMH2282	Citrus medica	Xiang Yuan Pi	香橼皮
TCMH668	Rhodomyrtus tomentosa	Gang Ren Zi	岗稔子
TCMH421	Angelica sinensis	Dang Gui	当归
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
TCMH118	Angelica dahurica	Bai Zhi	白芷
TCMH119	Angelica dahurica	Bai Zhi Jin Gao Fen	白芷浸膏粉
TCMH1782	Ruta graveolens	San Ya Ku	三桠苦
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: TCMC7253
Formula: C37H58O12

Common Name	Esculentoside D
IUPAC Name	(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Canonical SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[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)C(=O)OC)C(=O)[O-])C)C)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI	InChI=1S/C37H58O12/c1-32(31(46)47-6)11-13-37(30(44)45)14-12-35(4)19(20(37)15-32)7-8-24-33(2)16-21(40)28(34(3,18-39)23(33)9-10-36(24,35)5)49-29-27(43)26(42)25(41)22(17-38)48-29/h7,20-29,38-43H,8-18H2,1-6H3,(H,44,45)/p-1/t20-,21-,22+,23+,24+,25+,26-,27+,28-,29-,32-,33-,34-,35+,36+,37-/m0/s1
Standard InCHIKey	OHDFISPWADYJIW-ZKVNBNTASA-M
External Identifiers	ChEMBL [N/A]; PubChem [102004522];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC7234
Formula: C48H76O21

Common Name	Esculentoside H
IUPAC Name	2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate
Canonical SMILES	OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](O)C[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)C(=O)OC)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI	InChI=1S/C48H76O21/c1-43(41(61)63-6)11-13-48(42(62)69-40-36(60)33(57)30(54)25(18-50)66-40)14-12-46(4)21(22(48)15-43)7-8-28-44(2)16-23(52)37(45(3,20-51)27(44)9-10-47(28,46)5)68-38-34(58)31(55)26(19-64-38)67-39-35(59)32(56)29(53)24(17-49)65-39/h7,22-40,49-60H,8-20H2,1-6H3/t22-,23-,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,43-,44-,45-,46+,47+,48-/m0/s1
Standard InCHIKey	UQCUBQIHIKJPHI-PMUXBYKWSA-N
External Identifiers	ChEMBL [N/A]; PubChem [101920412];
Reference of Component-Ingredient Pair	2482514

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC6600
Formula: C35H54O11

Common Name	Esculentoside E
IUPAC Name	(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid
Canonical SMILES	OC[C@]1(C)[C@@H](O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)[C@@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@](CC1)(C)C(=O)[O-])C(=O)[O-])C)C
Standard InCHI	InChI=1S/C35H54O11/c1-30(28(41)42)10-12-35(29(43)44)13-11-33(4)18(19(35)14-30)6-7-23-31(2)15-20(37)26(46-27-25(40)24(39)21(38)16-45-27)32(3,17-36)22(31)8-9-34(23,33)5/h6,19-27,36-40H,7-17H2,1-5H3,(H,41,42)(H,43,44)/p-2/t19-,20-,21+,22+,23+,24-,25+,26-,27-,30-,31-,32-,33+,34+,35-/m0/s1
Standard InCHIKey	UERRXLUEVHKNBY-XLQRJJHLSA-L
External Identifiers	ChEMBL [N/A]; PubChem [24720990];
Reference of Component-Ingredient Pair	6544549

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC6525
Formula: C35H56O8

Common Name	Leontoside A
IUPAC Name	(4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Canonical SMILES	OC[C@@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)[O-])C)C)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O
Standard InCHI	InChI=1S/C35H56O8/c1-30(2)13-15-35(29(40)41)16-14-33(5)20(21(35)17-30)7-8-24-31(3)11-10-25(43-28-27(39)26(38)22(37)18-42-28)32(4,19-36)23(31)9-12-34(24,33)6/h7,21-28,36-39H,8-19H2,1-6H3,(H,40,41)/p-1/t21-,22-,23+,24+,25-,26-,27+,28-,31-,32+,33+,34+,35-/m0/s1
Standard InCHIKey	QUBNLZCADIYAFW-CTLZLALTSA-M
External Identifiers	ChEMBL [N/A]; PubChem [21670019];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1531	Akebia quinata	Mu Tong	木通
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC6434
Formula: C31H48O7

Common Name	Phytolaccagenin
IUPAC Name	(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Canonical SMILES	COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@H](O)[C@@H]([C@@]1(C)CO)O)C(=O)[O-]
Standard InCHI	InChI=1S/C31H48O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,19-23,32-34H,8-17H2,1-6H3,(H,35,36)/p-1/t19-,20-,21+,22+,23-,26-,27-,28-,29+,30+,31-/m0/s1
Standard InCHIKey	CYJWWQALTIKOAG-FLORRLIPSA-M
External Identifiers	ChEMBL [N/A]; PubChem [21594228];
Reference of Component-Ingredient Pair	17268985

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC5964
Formula: C30H50O

Common Name	Epitaraxerol
IUPAC Name	(3R,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
Canonical SMILES	O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C
Standard InCHI	InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24+,27-,28-,29-,30+/m0/s1
Standard InCHIKey	GGGUGZHBAOMSFJ-VONAQYPGSA-N
External Identifiers	ChEMBL [CHEMBL470462]; PubChem [12443227];
Reference of Component-Ingredient Pair	26975107

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC5782
Formula: C31H46O8

Common Name	Acinospesigenin C
IUPAC Name	(2S,4aR,6aR,6aS,6bR,8aR,9S,10R,11S,12aS,13R,14bR)-9-formyl-10,11,13-trihydroxy-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Canonical SMILES	COC(=O)[C@@]1(C)CC[C@]2([C@H](C1)C1=C[C@@H](O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@H](O)[C@@H]([C@@]1(C)C=O)O)C(=O)[O-]
Standard InCHI	InChI=1S/C31H46O8/c1-26(25(38)39-6)9-11-31(24(36)37)12-10-29(4)17(18(31)14-26)13-19(33)22-27(2)15-20(34)23(35)28(3,16-32)21(27)7-8-30(22,29)5/h13,16,18-23,33-35H,7-12,14-15H2,1-6H3,(H,36,37)/p-1/t18-,19-,20+,21-,22-,23+,26+,27+,28+,29-,30-,31+/m1/s1
Standard InCHIKey	HZHAFXOYSFFNOQ-VDJWNIPJSA-M
External Identifiers	ChEMBL [CHEMBL455058]; PubChem [11763315];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC5748
Formula: C42H66O16

Common Name	Esculentoside A
IUPAC Name	(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Canonical SMILES	OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](O)C[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)C(=O)OC)C(=O)[O-])C)C)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI	InChI=1S/C42H66O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)58-33-30(49)28(47)24(18-55-33)57-34-31(50)29(48)27(46)23(17-43)56-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52)/p-1/t21-,22-,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1
Standard InCHIKey	ZMXKPCHQLHYTHY-OWRBLJEPSA-M
External Identifiers	ChEMBL [CHEMBL237885]; PubChem [11657924];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC5560
Formula: C31H46O7

Common Name	Acinospesigenin B
IUPAC Name	(2S,4aR,6aR,6aS,6bR,8aR,9S,10R,11S,12aR,14bR)-9-formyl-10,11-dihydroxy-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Canonical SMILES	COC(=O)[C@@]1(C)CC[C@]2([C@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@H](O)[C@@H]([C@@]1(C)C=O)O)C(=O)[O-]
Standard InCHI	InChI=1S/C31H46O7/c1-26(25(37)38-6)11-13-31(24(35)36)14-12-29(4)18(19(31)15-26)7-8-22-27(2)16-20(33)23(34)28(3,17-32)21(27)9-10-30(22,29)5/h7,17,19-23,33-34H,8-16H2,1-6H3,(H,35,36)/p-1/t19-,20+,21-,22-,23+,26+,27+,28+,29-,30-,31+/m1/s1
Standard InCHIKey	NBBXEAXEXHPVRT-IDRYREDHSA-M
External Identifiers	ChEMBL [CHEMBL509928]; PubChem [11005954];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC5468
Formula: C42H66O15

Common Name	Esculentoside C
IUPAC Name	(2S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Canonical SMILES	OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)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)C(=O)OC)C(=O)[O-])C)C)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI	InChI=1S/C42H66O15/c1-37(36(52)53-6)13-15-42(35(50)51)16-14-40(4)21(22(42)17-37)7-8-26-38(2)11-10-27(39(3,20-44)25(38)9-12-41(26,40)5)57-33-31(48)29(46)24(19-54-33)56-34-32(49)30(47)28(45)23(18-43)55-34/h7,22-34,43-49H,8-20H2,1-6H3,(H,50,51)/p-1/t22-,23+,24+,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1
Standard InCHIKey	NMDFCFOQBAHNPV-RFTJXAPBSA-M
External Identifiers	ChEMBL [N/A]; PubChem [10724099];
Reference of Component-Ingredient Pair	28945036

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC5300
Formula: C32H50O6

Common Name	Acinospesigenin A
IUPAC Name	(4aS,6aR,6bR,8aR,9R,10S,12aS,13R,14aS,14bS)-10-acetyloxy-13-hydroxy-9-(hydroxymethyl)-2,2,6b,9,12a,14a-hexamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
Canonical SMILES	OC[C@]1(C)[C@H](CC[C@]2([C@H]1CC[C@@]1([C@@H]2[C@H](O)C[C@@]2(C1=CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)[O-])C)C)C)OC(=O)C
Standard InCHI	InChI=1S/C32H50O6/c1-19(34)38-24-10-12-29(5)22(31(24,7)18-33)8-11-28(4)21-9-13-32(26(36)37)15-14-27(2,3)17-23(32)30(21,6)16-20(35)25(28)29/h9,20,22-25,33,35H,8,10-18H2,1-7H3,(H,36,37)/p-1/t20-,22-,23+,24+,25+,28+,29+,30-,31+,32-/m1/s1
Standard InCHIKey	JJFCAFYUQNMBBV-FWERRNHCSA-M
External Identifiers	ChEMBL [N/A]; PubChem [10052734];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC5140
Formula: C36H56O12

Common Name	Esculentoside P
IUPAC Name	(2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid
Canonical SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3(C([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3C[C@@](C)(CC2)C(=O)[O-])C(=O)[O-])C)C)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI	InChI=1S/C36H56O12/c1-31(29(43)44)10-12-36(30(45)46)13-11-34(4)18(19(36)14-31)6-7-23-32(2)15-20(39)27(33(3,17-38)22(32)8-9-35(23,34)5)48-28-26(42)25(41)24(40)21(16-37)47-28/h6,19-28,37-42H,7-17H2,1-5H3,(H,43,44)(H,45,46)/p-2/t19-,20+,21-,22?,23-,24-,25+,26-,27+,28+,31-,32+,33+,34-,35-,36+/m1/s1
Standard InCHIKey	HYBMIQRHHBBMMB-VZOUTUJFSA-L
External Identifiers	ChEMBL [N/A]; PubChem [6454041];
Reference of Component-Ingredient Pair	2099588

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC4953
Formula: C20H38O2

Common Name	Ethyl Oleate
IUPAC Name	ethyl (E)-octadec-9-enoate
Canonical SMILES	CCCCCCCC/C=C/CCCCCCCC(=O)OCC
Standard InCHI	InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11+
Standard InCHIKey	LVGKNOAMLMIIKO-VAWYXSNFSA-N
External Identifiers	ChEMBL [N/A]; PubChem [5364430];
Reference of Component-Ingredient Pair	20661784

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1862	Cornus officinalis	Shan Zhu Yu	山茱萸
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC4407
Formula: C21H38O4

Common Name	Monolinolein
IUPAC Name	2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate
Canonical SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)OCC(CO)O
Standard InCHI	InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-
Standard InCHIKey	WECGLUPZRHILCT-HZJYTTRNSA-N
External Identifiers	ChEMBL [CHEMBL458250]; PubChem [5283469];
Reference of Component-Ingredient Pair	21959594

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC4233
Formula: C48H74O21

Common Name	Esculentoside G
IUPAC Name	2-O-methyl 4a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-2,4a-dicarboxylate
Canonical SMILES	OCC1OC(OC2COC(C(C2O)O)OC2C(O)CC3(C(C2(C)CO)CCC2(C3=CC=C3C2(C)CCC2(C3CC(C)(CC2)C(=O)OC)C(=O)OC2OC(CO)C(C(C2O)O)O)C)C)C(C(C1O)O)O
Standard InCHI	InChI=1S/C48H74O21/c1-43(41(61)63-6)11-13-48(42(62)69-40-36(60)33(57)30(54)25(18-50)66-40)14-12-46(4)21(22(48)15-43)7-8-28-44(2)16-23(52)37(45(3,20-51)27(44)9-10-47(28,46)5)68-38-34(58)31(55)26(19-64-38)67-39-35(59)32(56)29(53)24(17-49)65-39/h7-8,22-27,29-40,49-60H,9-20H2,1-6H3
Standard InCHIKey	DDDHUKSRQZZNCR-UHFFFAOYSA-N
External Identifiers	ChEMBL [N/A]; PubChem [3083377];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC4231
Formula: C54H86O25

Common Name	Esculentoside K
IUPAC Name	2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate
Canonical SMILES	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3C[C@@](C)(CC2)C(=O)OC)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
Standard InCHI	InChI=1S/C54H86O25/c1-49(47(69)71-6)13-15-54(48(70)79-45-40(68)37(65)34(62)27(19-56)74-45)16-14-52(4)23(24(54)17-49)7-8-30-50(2)11-10-31(51(3,22-58)29(50)9-12-53(30,52)5)76-46-42(78-43-38(66)32(60)25(59)21-72-43)41(35(63)28(20-57)75-46)77-44-39(67)36(64)33(61)26(18-55)73-44/h7,24-46,55-68H,8-22H2,1-6H3/t24-,25-,26-,27-,28-,29?,30-,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41+,42-,43+,44+,45+,46+,49-,50+,51+,52-,53-,54+/m1/s1
Standard InCHIKey	AMQRUZXXGQEOGN-IOQLHXQASA-N
External Identifiers	ChEMBL [N/A]; PubChem [3083152];
Reference of Component-Ingredient Pair	2392493

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC3989
Formula: C21H30O2

Common Name	Zonarol
IUPAC Name	2-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]benzene-1,4-diol
Canonical SMILES	C=C1CCC2C(C1Cc1cc(O)ccc1O)(C)CCCC2(C)C
Standard InCHI	InChI=1S/C21H30O2/c1-14-6-9-19-20(2,3)10-5-11-21(19,4)17(14)13-15-12-16(22)7-8-18(15)23/h7-8,12,17,19,22-23H,1,5-6,9-11,13H2,2-4H3
Standard InCHIKey	CPXDKDFWEZFRKT-UHFFFAOYSA-N
External Identifiers	ChEMBL [N/A]; PubChem [494239];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC3862
Formula: C36H56O11

Common Name	Esculentoside B
IUPAC Name	(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Canonical SMILES	COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@H](O)[C@@H]([C@@]1(C)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)C(=O)[O-]
Standard InCHI	InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/p-1/t20-,21-,22+,23+,24+,25-,26+,27-,28-,31-,32-,33-,34+,35+,36-/m0/s1
Standard InCHIKey	SFZVDNKTWPZIJG-ACNZYQHGSA-M
External Identifiers	ChEMBL [CHEMBL258392]; PubChem [441939];
Reference of Component-Ingredient Pair	18816139

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC3731
Formula: C54H86O26

Common Name	Esculentoside N
IUPAC Name	2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-11-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate
Canonical SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3(C([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3C[C@@](C)(CC2)C(=O)OC)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
Standard InCHI	InChI=1S/C54H86O26/c1-49(47(70)72-6)11-13-54(48(71)80-45-39(69)36(66)33(63)27(18-56)75-45)14-12-52(4)22(23(54)15-49)7-8-30-50(2)16-24(59)42(51(3,21-58)29(50)9-10-53(30,52)5)79-46-41(78-43-37(67)31(61)25(60)20-73-43)40(34(64)28(19-57)76-46)77-44-38(68)35(65)32(62)26(17-55)74-44/h7,23-46,55-69H,8-21H2,1-6H3/t23-,24+,25-,26-,27-,28-,29?,30-,31+,32-,33-,34-,35+,36+,37-,38-,39-,40+,41-,42+,43+,44+,45+,46+,49-,50+,51+,52-,53-,54+/m1/s1
Standard InCHIKey	WVJDSQFWFCCTAH-BKWLPVKJSA-N
External Identifiers	ChEMBL [N/A]; PubChem [197456];
Reference of Component-Ingredient Pair	1620750

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC3730
Formula: C35H54O10

Common Name	Esculentoside O
IUPAC Name	(2R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid
Canonical SMILES	OC[C@]1(C)[C@H](CC[C@]2(C1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2C[C@](CC1)(C)C(=O)[O-])C(=O)[O-])C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
Standard InCHI	InChI=1S/C35H54O10/c1-30(28(40)41)12-14-35(29(42)43)15-13-33(4)19(20(35)16-30)6-7-23-31(2)10-9-24(45-27-26(39)25(38)21(37)17-44-27)32(3,18-36)22(31)8-11-34(23,33)5/h6,20-27,36-39H,7-18H2,1-5H3,(H,40,41)(H,42,43)/p-2/t20-,21-,22?,23-,24+,25+,26-,27+,30-,31+,32+,33-,34-,35+/m1/s1
Standard InCHIKey	MMUZCGDUYFPTGC-SVVMJXLASA-L
External Identifiers	ChEMBL [N/A]; PubChem [197402];
Reference of Component-Ingredient Pair	2099588

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC3729
Formula: C47H74O21

Common Name	Esculentoside Q
IUPAC Name	10-[4-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid
Canonical SMILES	OCC1OC(OC2C(O)CC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(CC2)C(=O)[O-])C(=O)[O-])C)C)C(C(C1O)OC1OCC(C(C1O)O)OC1OC(CO)C(C(C1O)O)O)O
Standard InCHI	InChI=1S/C47H74O21/c1-42(40(59)60)10-12-47(41(61)62)13-11-45(4)20(21(47)14-42)6-7-27-43(2)15-22(51)36(44(3,19-50)26(43)8-9-46(27,45)5)68-39-34(58)35(30(54)24(17-49)65-39)67-37-32(56)29(53)25(18-63-37)66-38-33(57)31(55)28(52)23(16-48)64-38/h6,21-39,48-58H,7-19H2,1-5H3,(H,59,60)(H,61,62)/p-2
Standard InCHIKey	DQEHJIYKDAIEDH-UHFFFAOYSA-L
External Identifiers	ChEMBL [N/A]; PubChem [197401];
Reference of Component-Ingredient Pair	2099588

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC3698
Formula: C30H46O6

Common Name	Esculentic Acid
IUPAC Name	(2R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid
Canonical SMILES	OC[C@]1(C)[C@@H](O)CC[C@]2(C1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@@H]2C[C@](CC1)(C)C(=O)[O-])C(=O)[O-])C)C
Standard InCHI	InChI=1S/C30H46O6/c1-25(23(33)34)12-14-30(24(35)36)15-13-28(4)18(19(30)16-25)6-7-21-26(2)10-9-22(32)27(3,17-31)20(26)8-11-29(21,28)5/h6,19-22,31-32H,7-17H2,1-5H3,(H,33,34)(H,35,36)/p-2/t19-,20?,21-,22+,25-,26+,27+,28-,29-,30+/m1/s1
Standard InCHIKey	CLXOLTFMHAXJST-GOYMLYASSA-L
External Identifiers	ChEMBL [N/A]; PubChem [187898];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC3670
Formula: C31H48O6

Common Name	Phytolaccagenic Acid
IUPAC Name	(2R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Canonical SMILES	COC(=O)[C@]1(C)CC[C@]2([C@H](C1)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CCC1[C@]3(C)CC[C@@H]([C@@]1(C)CO)O)C(=O)[O-]
Standard InCHI	InChI=1S/C31H48O6/c1-26(25(36)37-6)13-15-31(24(34)35)16-14-29(4)19(20(31)17-26)7-8-22-27(2)11-10-23(33)28(3,18-32)21(27)9-12-30(22,29)5/h7,20-23,32-33H,8-18H2,1-6H3,(H,34,35)/p-1/t20-,21?,22-,23+,26-,27+,28+,29-,30-,31+/m1/s1
Standard InCHIKey	YAGYBNOEVSEGSL-AVMVPFGMSA-M
External Identifiers	ChEMBL [N/A]; PubChem [179657];
Reference of Component-Ingredient Pair	11125824

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC3490
Formula: C48H74O22

Common Name	Esculentoside M
IUPAC Name	2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aS,14bR)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,4a-dicarboxylate
Canonical SMILES	OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2[C@@H](O)C[C@]3(C([C@]2(C)CO)CC[C@@]2([C@@H]3C(=O)C=C3[C@@]2(C)CC[C@@]2([C@@H]3C[C@@](C)(CC2)C(=O)OC)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI	InChI=1S/C48H74O22/c1-43(41(62)64-6)9-11-48(42(63)70-40-35(61)32(58)29(55)25(17-50)67-40)12-10-46(4)20(21(48)14-43)13-22(52)36-44(2)15-23(53)37(45(3,19-51)27(44)7-8-47(36,46)5)69-38-33(59)30(56)26(18-65-38)68-39-34(60)31(57)28(54)24(16-49)66-39/h13,21,23-40,49-51,53-61H,7-12,14-19H2,1-6H3/t21-,23+,24-,25-,26-,27?,28-,29-,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,43-,44+,45+,46-,47-,48+/m1/s1
Standard InCHIKey	DTFZRJDDQMLMNU-VTLMFQDDSA-N
External Identifiers	ChEMBL [N/A]; PubChem [132281];
Reference of Component-Ingredient Pair	N/A

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC3489
Formula: C31H46O8

Common Name	Esculentagenin
IUPAC Name	(2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aS,14bR)-10,11-dihydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-4a-carboxylic acid
Canonical SMILES	COC(=O)[C@]1(C)CC[C@]2([C@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CCC1[C@]3(C)C[C@H](O)[C@@H]([C@@]1(C)CO)O)C(=O)[O-]
Standard InCHI	InChI=1S/C31H46O8/c1-26(25(38)39-6)9-11-31(24(36)37)12-10-29(4)17(18(31)14-26)13-19(33)22-27(2)15-20(34)23(35)28(3,16-32)21(27)7-8-30(22,29)5/h13,18,20-23,32,34-35H,7-12,14-16H2,1-6H3,(H,36,37)/p-1/t18-,20+,21?,22-,23+,26-,27+,28+,29-,30-,31+/m1/s1
Standard InCHIKey	UDGHUYMQCJZOHS-BUPAAZKASA-M
External Identifiers	ChEMBL [N/A]; PubChem [132278];
Reference of Component-Ingredient Pair	1367877

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC3486
Formula: C48H76O20

Common Name	Esculentoside L
IUPAC Name	2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate
Canonical SMILES	OC[C@H]1O[C@@H](O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@@H]3C[C@@](C)(CC2)C(=O)OC)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
Standard InCHI	InChI=1S/C48H76O20/c1-43(41(60)62-6)13-15-48(42(61)68-40-37(59)34(56)31(53)25(19-50)65-40)16-14-46(4)22(23(48)17-43)7-8-28-44(2)11-10-29(45(3,21-51)27(44)9-12-47(28,46)5)67-38-35(57)32(54)26(20-63-38)66-39-36(58)33(55)30(52)24(18-49)64-39/h7,23-40,49-59H,8-21H2,1-6H3/t23-,24-,25-,26-,27?,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,43-,44+,45+,46-,47-,48+/m1/s1
Standard InCHIKey	UVWCAIWHFSJANE-HKNRWETISA-N
External Identifiers	ChEMBL [N/A]; PubChem [131198];
Reference of Component-Ingredient Pair	2392493

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC3365
Formula: C30H46O7

Common Name	Jaligonic Acid
IUPAC Name	(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid
Canonical SMILES	OC[C@]1(C)[C@@H](O)[C@@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@@](CC1)(C)C(=O)[O-])C(=O)[O-])C)C
Standard InCHI	InChI=1S/C30H46O7/c1-25(23(34)35)10-12-30(24(36)37)13-11-28(4)17(18(30)14-25)6-7-21-26(2)15-19(32)22(33)27(3,16-31)20(26)8-9-29(21,28)5/h6,18-22,31-33H,7-16H2,1-5H3,(H,34,35)(H,36,37)/p-2/t18-,19-,20+,21+,22-,25-,26-,27-,28+,29+,30-/m0/s1
Standard InCHIKey	OWODMVTTWPVWQA-COFJZONBSA-L
External Identifiers	ChEMBL [N/A]; PubChem [99610];
Reference of Component-Ingredient Pair	4761748

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC3272
Formula: C30H60O2

Common Name	Tetradecylpalmitate
IUPAC Name	tetradecyl hexadecanoate
Canonical SMILES	CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC
Standard InCHI	InChI=1S/C30H60O2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30(31)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h3-29H2,1-2H3
Standard InCHIKey	UULYVBBLIYLRCU-UHFFFAOYSA-N
External Identifiers	ChEMBL [N/A]; PubChem [78294];
Reference of Component-Ingredient Pair	22228958

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆

Ingredient ID: TCMC3053
Formula: C18H36O2

Common Name	Ethyl Palmitate
IUPAC Name	ethyl hexadecanoate
Canonical SMILES	CCCCCCCCCCCCCCCC(=O)OCC
Standard InCHI	InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3
Standard InCHIKey	XIRNKXNNONJFQO-UHFFFAOYSA-N
External Identifiers	ChEMBL [CHEMBL3561042]; PubChem [12366];
Reference of Component-Ingredient Pair	22136358

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH12	Artemisia argyi	Ai Ye	艾叶
TCMH305	Cnidium officinale	Chuan Xiong	川芎
TCMH426	Codonopsis pilosula	Dang Shen	党参
TCMH130	Pinellia ternata	Ban Xia	半夏
TCMH1127	Lonicera japonica	Jin Yin Hua	金银花
TCMH1768	Panax notoginseng	San Qi	三七
TCMH1862	Cornus officinalis	Shan Zhu Yu	山茱萸
TCMH1864	Phytolacca esculenta	Shang Lu	商陆
TCMH1797	Morus alba	Sang Ye	桑叶

Ingredient ID: TCMC2847
Formula: C6H11NO2

Common Name	Pipecolic Acid
IUPAC Name	piperidine-2-carboxylic acid
Canonical SMILES	[O-]C(=O)C1CCCC[NH2+]1
Standard InCHI	InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)
Standard InCHIKey	HXEACLLIILLPRG-UHFFFAOYSA-N
External Identifiers	ChEMBL [CHEMBL308408]; PubChem [849];
Reference of Component-Ingredient Pair	22389713

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH1864	Phytolacca esculenta	Shang Lu	商陆
TCMH1797	Morus alba	Sang Ye	桑叶

Ingredient ID: TCMC1131
Formula: C9H6O4

Common Name	Esculetin
IUPAC Name	6,7-dihydroxychromen-2-one
Canonical SMILES	O=c1ccc2c(o1)cc(c(c2)O)O
Standard InCHI	InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
Standard InCHIKey	ILEDWLMCKZNDJK-UHFFFAOYSA-N
External Identifiers	ChEMBL [CHEMBL244743]; PubChem [5281416];
Reference of Component-Ingredient Pair	22733374

Occurrence of the ingredient across TCM components

Component ID	Latin Name	Pinyin Name	Chinese Name
TCMH611	Rubus idaeus	Fu Pen Zi	覆盆子
TCMH2083	Viola philippica	Tian Di Ding	甜地丁
TCMH211	Atractylodes lancea	Cang Zhu	苍术
TCMH945	Sophora japonica	Huai Zhi	槐枝
TCMH2630	Citrus aurantium	Zhi Shi	枳实
TCMH2495	Artemisia capillaris	Yin Chen Hao Gan Jin Gao	茵陈蒿干浸膏
TCMH1830	Anisodus tanguticus	Shan Lang Dang	山莨菪
TCMH1633	Taraxacum mongolicum	Pu Gong Ying Jin Gao	蒲公英浸膏
TCMH865	Carthamus tinctorius	Hong Hua	红花
TCMH1186	Lycium chinense	Gou Qi Zi	枸杞子
TCMH120	Atractylodes macrocephala	Bai Zhu	白术
TCMH2072	Rhodomyrtus tomentosa	Tao Jin Niang Gen	桃金娘根
TCMH2265	Cyperus rotundus	Xiang Fu	香附
TCMH1162	Sarcandra glabra	Jiu Jie Cha	九节茶
TCMH1105	Trollius chinensis	Jin Lian Hua	金莲花
TCMH108	Perilla frutescens	Bai Su Zi	白苏子
TCMH1672	Cortex fraxini	Qin Pi	秦皮
TCMH482	Erycibe obtusifolia	Ding Gong Teng	丁公藤
TCMH526	Eucommia ulmoides	Du Zhong Ye	杜仲叶
TCMH422	Angelica sinensis	Dang Gui Gan Jin Gao	当归干浸膏
TCMH2374	Phellodendron amurense	Yan Guan Huang Bai	盐关黄柏
TCMH74	Patrinia villosa	Bai Jiang	败酱
TCMH1518	Chaenomeles sinensis	Mu Gua	木瓜
TCMH1798	Morus alba	Sang Zhi	桑枝
TCMH1864	Phytolacca esculenta	Shang Lu	商陆
TCMH1032	Impatiens balsamina	Ji Xing Zi	急性子
TCMH1658	Euphorbia lathyris	Qian Jin Zi	千金子
TCMH76	Thlaspi arvense	Bai Jiang Cao	败酱草
TCMH1531	Akebia quinata	Mu Tong	木通
TCMH936	Platycarya strobilacea	Hua Xiang Shu Guo Xu	化香树果序
TCMH1272	Forsythia suspensa	Lian Qiao	连翘
TCMH901	Saxifraga stolonifera	Hu Er Cao	虎耳草
TCMH2135	Glycyrrhiza uralensis	Tu Gan Cao	土甘草
TCMH1714	Lonicera japonica	Ren Dong Teng	忍冬藤
TCMH2213	Ipomoea cairica	Wu Zhao Long	五爪龙
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
TCMH590	Impatiens balsamina	Feng Xian Hua	凤仙花
TCMH591	Impatiens balsamina	Feng Xian Tou Gu Cao	凤仙透骨草
TCMH668	Rhodomyrtus tomentosa	Gang Ren Zi	岗稔子
TCMH1127	Lonicera japonica	Jin Yin Hua	金银花
TCMH1128	Lonicera japonica	Jin Yin Hua Ti Qu Ye	金银花提取液
TCMH421	Angelica sinensis	Dang Gui	当归
TCMH524	Eucommia ulmoides	Du Zhong	杜仲
TCMH525	Eucommia ulmoides	Du Zhong Tan	杜仲炭
TCMH1185	Lycium chinense	Gou Qi	枸杞
TCMH938	Sophora japonica	Huai Hua	槐花
TCMH940	Sophora japonica	Huai Jiao	槐角
TCMH941	Sophora japonica	Huai Mi	槐米
TCMH717	Phellodendron amurense	Guan Huang Bai	关黄柏
TCMH949	Phellodendron amurense	Huang Bai	黄柏
TCMH950	Phellodendron amurense	Huang Bai Fen	黄柏粉
TCMH951	Phellodendron amurense	Huang Bai Tan	黄柏炭
TCMH209	Anisodus tanguticus	Cang Qie Gen	藏茄根
TCMH978	Taraxacum mongolicum	Huang Miao	黄苗
TCMH1632	Taraxacum mongolicum	Pu Gong Ying	蒲公英
TCMH935	Platycarya strobilacea	Hua Xiang Shu Guo	化香树果
TCMH1792	Morus alba	Sang Pi	桑皮
TCMH1797	Morus alba	Sang Ye	桑叶
TCMH12	Artemisia argyi	Ai Ye	艾叶
TCMH221	Sarcandra glabra	Cao Shan Hu Jin Gao	草珊瑚浸膏
TCMH628	Glycyrrhiza uralensis	Gan Cao	甘草
TCMH629	Glycyrrhiza uralensis	Gan Cao Fen	甘草粉
TCMH630	Glycyrrhiza uralensis	Gan Cao Gan Gao	甘草干膏
TCMH631	Glycyrrhiza uralensis	Gan Cao Gan Gao Fen	甘草干膏粉
TCMH632	Glycyrrhiza uralensis	Gan Cao Gan Jin Gao	甘草干浸膏
TCMH633	Glycyrrhiza uralensis	Gan Cao Gao	甘草膏
TCMH634	Glycyrrhiza uralensis	Gan Cao Jie	甘草节
TCMH635	Glycyrrhiza uralensis	Gan Cao Jin Gao	甘草浸膏
TCMH636	Glycyrrhiza uralensis	Gan Cao Liu Jin Gao	甘草流浸膏
TCMH1475	Glycyrrhiza uralensis	Mi Gan Cao	蜜甘草
TCMH1899	Glycyrrhiza uralensis	Sheng Gan Cao	生甘草
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

Properties

Ingredient ID	Formulae	Name	MW	AlogP	MlogP	XlogP	# HBA	# HBD	PSA	# Rotatable Bond	# Ring	# Heacy Atom	Lipinski RO5 Violation
TCMC787	C12H8O4	Bergapten	216.04	0.0641	2.34	1.69	1	0	48.67	2	3	16	0
TCMC1131	C9H6O4	Esculetin	178.03	-0.6506	2.01	0.998	1	2	66.76	2	2	13	0
TCMC2847	C6H11NO2	Pipecolic Acid	129.0789786	-3.371	1.79	-0.196	2	1	56.74	1	1	9	0
TCMC3053	C18H36O2	Ethyl Palmitate	284.2715304	-3.3963	3.22	8.314	2	0	26.3	16	0	20	2
TCMC3272	C30H60O2	Tetradecylpalmitate	452.4593312	-7.1421	4.54	14.931	2	0	26.3	28	0	32	2
TCMC3365	C30H46O7	Jaligonic Acid	516.3087037	-1.421	3.99	4.081	7	3	140.95	3	5	37	0
TCMC3486	C48H76O20	Esculentoside L	972.4929948	-4.4792	4.54	2.039	20	11	321.28	12	8	68	3
TCMC3489	C31H46O8	Esculentagenin	545.3114434	-0.9389	3.99	2.787	8	3	144.19	4	5	39	0
TCMC3490	C48H74O22	Esculentoside M	1002.467174	-5.1486	4.32	-1.298	22	12	358.58	12	8	70	3
TCMC3670	C31H48O6	Phytolaccagenic Acid	515.3372642	-0.2695	4.21	5.695	6	2	106.89	4	5	37	1
TCMC3698	C30H46O6	Esculentic Acid	500.3137891	-1.1983	4.1	4.893	6	2	120.72	3	5	36	0
TCMC3729	C47H74O21	Esculentoside Q	972.4566093	-6.151	4.32	-1.145	21	11	358.17	11	8	68	3
TCMC3730	C35H54O10	Esculentoside O	632.3560479	-2.4345	4.21	3.599	10	4	179.64	5	6	45	0
TCMC3731	C54H86O26	Esculentoside N	1150.540733	-6.4488	4.54	-0.739	26	15	420.66	15	9	80	3
TCMC3862	C36H56O11	Esculentoside B	663.3744376	-1.7284	4.21	3.16	11	5	186.04	6	6	47	1
TCMC3989	C21H30O2	Zonarol	314.2245802	0.9919	3.55	7.116	0	2	40.46	2	3	23	1
TCMC4231	C54H86O25	Esculentoside K	1134.545818	-6.2261	4.65	0.502	25	14	400.43	15	9	79	3
TCMC4233	C48H74O21	Esculentoside G	986.4722594	-4.3612	4.43	-0.593	21	12	341.51	12	8	69	3
TCMC4407	C21H38O4	Monolinolein	354.2770097	-1.7476	3.33	6.805	4	2	66.76	18	0	25	2
TCMC4953	C20H38O2	Ethyl Oleate	310.2871805	-1.8413	3.44	8.936	2	0	26.3	17	0	22	2
TCMC5140	C36H56O12	Esculentoside P	678.3615272	-3.1679	4.1	2.115	12	6	220.1	6	6	48	2
TCMC5300	C32H50O6	Acinospesigenin A	529.3529143	0.4261	4.32	5.689	6	2	106.89	4	5	38	1
TCMC5468	C42H66O15	Esculentoside C	809.4323464	-3.2526	4.43	2.864	15	7	244.96	9	7	57	2
TCMC5560	C31H46O7	Acinospesigenin B	529.3165288	-0.2359	4.1	4.99	7	2	123.96	4	5	38	0
TCMC5748	C42H66O16	Esculentoside A	825.427261	-3.4753	4.32	1.623	16	8	265.19	9	7	58	2
TCMC5782	C31H46O8	Acinospesigenin C	545.3114434	-0.809	3.99	3.171	8	3	144.19	4	5	39	0
TCMC5964	C30H50O	Epitaraxerol	426.3861662	3.4636	4.65	11.352	1	1	20.23	0	5	31	1
TCMC6434	C31H48O7	Phytolaccagenin	531.3321788	-0.4922	4.1	4.883	7	3	127.12	4	5	38	0
TCMC6525	C35H56O8	Leontoside A	603.3896937	-0.8749	4.43	6.574	8	4	139.51	4	6	43	1
TCMC6600	C35H54O11	Esculentoside E	648.3509625	-2.6572	4.1	2.358	11	5	199.87	5	6	46	1
TCMC7234	C48H76O21	Esculentoside H	988.4879095	-4.7019	4.43	0.798	21	12	341.51	12	8	69	3
TCMC7253	C37H58O12	Esculentoside D	693.3850023	-2.2391	4.21	2.917	12	6	206.27	7	6	49	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.)

Component: Phytolacca esculenta 商陆

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: TCMC787

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC7253

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC7234

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC6600

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC6525

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC6434

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC5964

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC5782

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC5748

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC5560

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC5468

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC5300

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC5140

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC4953

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC4407

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC4233

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC4231

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC3989

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC3862

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC3731

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC3730

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC3729

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC3698

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC3670

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC3490

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC3489

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC3486

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC3365

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC3272

Occurrence of the ingredient across TCM components

Ingredient ID: TCMC3053