IngredientID 6642

Tricin

C17H14O7

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Target: 12Links: 24

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 6642
Core Entity Id: 10561
Source Entity Count: 1
Preferred Name: Tricin
Name En
Pubchem Id: 5281702
Smiles Canonical: COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
Molecular Formula: C17H14O7
Molecular Weight: 330.2920
Inchikey: HRGUSFBJBOKSML-UHFFFAOYSA-N
Inchi: InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3
Isomeric Smiles: COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O
Cas Id
Ob Score: 27.8599
Mol Logp: 0.0671
Num H Donors: 3
Num H Acceptors: 12
Num Rotatable Bonds: 3
Drug Likeness: 0.2720
Polar Surface Area: 105.4500
Molecular Volume: 243.8700
Alogp: 0.1780

Names

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

Name

Tricin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

5,7,4′-trihydroxy-3′,5′-dimethoxyflavone

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

5,7,4′-trihydroxy-3′,5′-dimethoxyflavone

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Tricin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Tricin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Tricin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Tricin 7-O-Glucopyranoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Tricin 7-O-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Tricin 7-o-beta-d-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Tricin 7-o-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Tricin 7-o-glucopyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Tricin-7-O-Beta-D-Glucopyranoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Tricin-7-O-beta-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Tricin7-o-beta-d-glucopyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

tricin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

tricin-7-O-beta-D-glucopyranoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

刘寄奴

Role

TCM_name

Source

TCMBank

Preferred

Name

垂盆草

Role

TCM_name

Source

TCMBank

Preferred

Name

粗毛淫羊藿; 胡卢巴; 炎帝和; 盐地禾; 朝鲜淫羊藿; 双边栝楼; 芒茎; 芒根; 针葵; 疏花缬草*; 了哥王根; 芦根; 苜蓿

Role

TCM_name

Source

TCMBank

Preferred

Name

葫芦巴

Role

TCM_name

Source

TCMBank

Preferred

Name

CU MAO YIN YANG HUO; HU LU BA; YAN DI HE; CHAO XIAN YIN YANG HUO; SHUANG BIAN GUA LOU; MANG JING; ZHEN KUI; SHU HUA JIE CAO; LIAO GE WANG GEN; LU GEN; MU XU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Acuminatum Epimedium; Common Fenugreek; Big Cord-grass; Korean Epimedium; Rosthorn Snakegourd; Chinese Silvergrass; Canary Island Date-palm; Laxflower Valeriana*; Indian Stringbush Root; Common Reed Rhizome; Alfalfa

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Herba Artemisiae Anomalae

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Sedum sarmentosum

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Trigonella foenum-graecum

Role

TCM_name_en

Source

TCMBank

Preferred

Name

3',5'-DIMETHOXY-4',5,7-TRIHYDROXYFLAVONE

Role

alias

Source

itcmdb_public

Preferred

Name

3',5'-DIMETHOXY-4',5,7-TRIHYDROXYFLAVONE

Role

alias

Source

HERB_v2

Preferred

Name

3',5'-Dimethoxytricetin 7-O-beta-D-glucopypranoside

Role

alias

Source

itcmdb_public

Preferred

Name

3',5'-Dimethoxytricetin 7-O-beta-D-glucopypranoside

Role

alias

Source

HERB_v2

Preferred

Name

3',5'-O-dimethyltricetin

Role

alias

Source

SymMap_v2

Preferred

Name

3',5'-O-dimethyltricetin

Role

alias

Source

TCMBank

Preferred

Name

3',5'-O-dimethyltricetin

Role

alias

Source

HERB_v2

Preferred

Name

3',5'-O-dimethyltricetin

Role

alias

Source

itcmdb_public

Preferred

Name

3',5'-di-O-methyltricetin

Role

alias

Source

TCMBank

Preferred

Name

3',5'-di-O-methyltricetin

Role

alias

Source

SymMap_v2

Preferred

Name

3',5'-di-O-methyltricetin(1-)

Role

alias

Source

SymMap_v2

Preferred

Name

3',5'-di-O-methyltricetin(1-)

Role

alias

Source

TCMBank

Preferred

Name

32769-01-0

Role

alias

Source

HERB_v2

Preferred

Name

32769-01-0

Role

alias

Source

itcmdb_public

Preferred

Name

4',5,7-trihydroxy-3',5'-dimethoxyflavone

Role

alias

Source

TCMBank

Preferred

Name

5,7,4'-trihydroxy-3',5'-dimethoxyflavone

Role

alias

Source

itcmdb_public

Preferred

Name

5,7,4'-trihydroxy-3',5'-dimethoxyflavone

Role

alias

Source

HERB_v2

Preferred

Name

5,7,4-trihydroxy-3, 5-dimethoxyflavone

Role

alias

Source

TCMBank

Preferred

Name

5,7-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-1-benzopyran-4-one

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)chromone

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-olate

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-olate

Role

alias

Source

SymMap_v2

Preferred

Name

5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

520-32-1

Role

alias

Source

itcmdb_public

Preferred

Name

520-32-1

Role

alias

Source

TCMBank

Preferred

Name

520-32-1

Role

alias

Source

HERB_v2

Preferred

Name

7-glucosyltricin

Role

alias

Source

HERB_v2

Preferred

Name

7-glucosyltricin

Role

alias

Source

itcmdb_public

Preferred

Name

A-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

AIDS-120640

Role

alias

Source

TCMBank

Preferred

Name

C10193

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:59979

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:59979

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:60016

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:60016

Role

alias

Source

TCMBank

Preferred

Name

D51JZL38TQ

Role

alias

Source

HERB_v2

Preferred

Name

D51JZL38TQ

Role

alias

Source

itcmdb_public

Preferred

Name

NSC294579

Role

alias

Source

TCMBank

Preferred

Name

Tricetin 3',5'-di-methyl ether

Role

alias

Source

TCMBank

Preferred

Name

Tricin

Role

alias

Source

TCMBank

Preferred

Name

Tricin

Role

alias

Source

HERB_v2

Preferred

Name

Tricin

Role

alias

Source

itcmdb_public

Preferred

Name

Tricin 7-O-

Role

alias

Source

HERB_v2

Preferred

Name

Tricin 7-O-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Tricin 7-O-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Tricin 7-O-|A-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Tricin 7-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Tricin 7-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Tricin-7-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Tricin-7-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Tricine 7-Glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Tricine 7-Glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-D51JZL38TQ

Role

alias

Source

HERB_v2

Preferred

Name

UNII-D51JZL38TQ

Role

alias

Source

itcmdb_public

Preferred

Name

tricin 7-O-beta-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

tricin 7-O-beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

4.利水渗湿药(27-27)

Role

level1_name

Source

TCMBank

Preferred

Name

8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

blood-activating and stasis-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

dampness-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.补阳药(22-23)

Role

level2_name

Source

TCMBank

Preferred

Name

3.利水退黄药(5-5)

Role

level2_name

Source

TCMBank

Preferred

Name

3.活血疗伤药(9-9)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-activating trauma-curing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

water-draining and anti-icteric medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Name

yang-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

5,7,4′-trihydroxy-3′,5′-dimethoxyflavoneTricin 7-O-GlucopyranosideTricin 7-o-beta-d-glucopyranosideTricin-7-O-Beta-D-GlucopyranosideTricin7-o-beta-d-glucopyranoside刘寄奴垂盆草粗毛淫羊藿; 胡卢巴; 炎帝和; 盐地禾; 朝鲜淫羊藿; 双边栝楼; 芒茎; 芒根; 针葵; 疏花缬草*; 了哥王根; 芦根; 苜蓿葫芦巴CU MAO YIN YANG HUO; HU LU BA; YAN DI HE; CHAO XIAN YIN YANG HUO; SHUANG BIAN GUA LOU; MANG JING; ZHEN KUI; SHU HUA JIE CAO; LIAO GE WANG GEN; LU GEN; MU XUAcuminatum Epimedium; Common Fenugreek; Big Cord-grass; Korean Epimedium; Rosthorn Snakegourd; Chinese Silvergrass; Canary Island Date-palm; Laxflower Valeriana*; Indian Stringbush Root; Common Reed Rhizome; AlfalfaHerba Artemisiae AnomalaeSedum sarmentosumTrigonella foenum-graecum3',5'-DIMETHOXY-4',5,7-TRIHYDROXYFLAVONE3',5'-Dimethoxytricetin 7-O-beta-D-glucopypranoside3',5'-O-dimethyltricetin3',5'-di-O-methyltricetin3',5'-di-O-methyltricetin(1-)32769-01-04',5,7-trihydroxy-3',5'-dimethoxyflavone5,7,4'-trihydroxy-3',5'-dimethoxyflavone5,7,4-trihydroxy-3, 5-dimethoxyflavone5,7-Dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-1-benzopyran-4-one5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)chromone5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-chromenone5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-olate5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one520-32-17-glucosyltricinA-D-glucopyranosideAIDS-120640C10193CHEBI:59979CHEBI:60016D51JZL38TQNSC294579Tricetin 3',5'-di-methyl etherTricin 7-O-Tricin 7-O-glucosideTricin 7-O-|A-D-glucopyranosideTricin 7-glucosideTricin-7-beta-D-glucopyranosideTricine 7-GlucosideUNII-D51JZL38TQtricin 7-O-beta-D-glucoside13.补虚药(60-62)4.利水渗湿药(27-27)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinaldampness-resolving medicinaltonifying and replenishing medicinal2.补阳药(22-23)3.利水退黄药(5-5)3.活血疗伤药(9-9)blood-activating trauma-curing medicinalwater-draining and anti-icteric medicinalyang-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

520-32-1

Hit

C0457

Herb

HBIN011209HBIN046960HBIN046964HBIN046969HBIN046970

Npass

NPC120464NPC43094NPC98555

Tcmid

2157321574273883463435469361083783340933

Tcmsp

MOL002083MOL011121

Sym Map

SMIT00485SMIT12057SMIT19044

Tcm Id

1168511686116871168811689136971369815504171541715517157208162081720818208192082020821389

Pub Chem

52817025322022

Tcmbank

TCMBANKIN024697TCMBANKIN040831TCMBANKIN045733TCMBANKIN052820TCMBANKIN061753

Etcm Ingredient

Tricin 7-O-glucopyranosideTricin-7-O-beta-D-glucopyranosidetricin 7-O-beta-D-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-16226BF179ABITX-INGREDIENT-52C290C99550ITX-INGREDIENT-8D9A386411E3ITX-INGREDIENT-B56A97A2457EITX-INGREDIENT-ED908030FD48ITX-INGREDIENT-FDA2B6CD30FB

Attributes

Merged source attributes and domain-specific metadata.

3.688724.128724.18586

1.540691.562792.01547

1.650231.674552.13538

Bic

0.725060.747470.75782

Cic

0.896240.943411.00055

Phi

4.288417.41909

Sic

0.804520.804930.81607

Log D

0.0260.1461.391

Sc 0

2435

Sc 1

2638

Sc 2

3856

Type

Other ingredients

Alog P

0.1780.4472.377

Chi 0

17.430425.4384

Chi 1

11.439116.675516.6923

Chi 2

10.527315.156915.2653

In Ch I

InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)13-7-12(26)18-11(25)5-10(6-14(18)34-13)33-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3/t17-,20-,21+,22-,23-/m1/s1

Mol Wt

330.292492.4330000000002

Pmi X

174.598175.05249.751486.921

Energy

31.3931.6337.0555.21

Sc 3 C

1015

Sc 3 P

527879

Smiles

COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(Oc2c([H])c(OC([H])=C(c3c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c3[H])C4=O)c4c(O[H])c2[H])[C@]([H])(O[H])[C@@]1([H])O[H]c1(O[H])c(OC([H])([H])[H])c([H])c(C2=C([H])C(=O)c3c(c([H])c(O[H])c([H])c3O[H])O2)c([H])c1OC([H])([H])[H]c1(O[H])c([H])c(OC(c2c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c2[H])=C([H])C3=O)c3c(O[H])c1[H]c1([H])c(OC(c2c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c2[H])=C([H])C3=O)c3c(O[H])c([H])c1O[C@@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H]

Zagreb

128188

37 Flag

Chi 3 C

1.896972.649272.7231

Chi 3 P

13.80513.969.03132

Chi V 0

12.861418.6134

Chi V 1

10.407610.41476.89468

Chi V 2

5.04237.834937.83853

C Count

1723

Kappa 1

18.781128.0194

Kappa 2

11.80677.70914

Kappa 3

3.758875.578595.72255

Mol Log P

0.067099999999999382.594000000000002

N Count

O Count

127

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

116.18117.48685.055

Chi 3 Ch

Dipole X

-0.88009-6.136010.877893.01525

Dipole Y

-2.77371.604331.624365.7746

Dipole Z

0.000360.000470.456482.14774

Iac Mean

1.499471.525

In Ch Ikey

HRGUSFBJBOKSML-UHFFFAOYSA-NJGXFMIJHKASCIZ-LDBVRRDLSA-N

Is Chiral

Ob Score

27.8599286627.85992927.863.883908593.884

Suppress

Tcm Name

刘寄奴垂盆草粗毛淫羊藿; 胡卢巴; 炎帝和; 盐地禾; 朝鲜淫羊藿; 双边栝楼; 芒茎; 芒根; 针葵; 疏花缬草*; 了哥王根; 芦根; 苜蓿葫芦巴

Admet Bbb

-1.105

Chi V 3 C

0.635441.038931.04428

Chi V 3 P

3.558945.648385.72179

Es Sum D O

12.26712.75713.189

Es Sum T N

E Adj Equ

342.861568.259

E Adj Mag

474.842762.424

Hba Count

Hbd Count

Iac Total

56.979989.9754

Jurs Rasa

0.496110.501940.571830.57309

Jurs Rncg

0.092150.092530.14989

Jurs Rncs

2.181273.554587.86967.90172

Jurs Rpcg

0.105270.109410.17671

Jurs Rpcs

0.76640.813691.237771.28046

Jurs Rpsa

0.42690.428160.498050.50388

Jurs Sasa

505.998506.991659.18673.651

Jurs Tasa

289.348290.556327.026338.137

Jurs Tpsa

216.435216.65332.153335.514

Num Atoms

2435

Num Bonds

2638

Num Rings

Shadow Xy

129.589131.03491.499791.5294

Shadow Xz

38.925738.93959.141864.8754

Shadow Yz

28.822328.870234.331240.318

Shadow Nu

3.757144.078214.080194.36569

Tcm Name2

CU MAO YIN YANG HUO; HU LU BA; YAN DI HE; CHAO XIAN YIN YANG HUO; SHUANG BIAN GUA LOU; MANG JING; ZHEN KUI; SHU HUA JIE CAO; LIAO GE WANG GEN; LU GEN; MU XU

V Adj Equ

251.94410.98

V Adj Mag

296.423474.842

Mol2 Path

/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/葫芦巴/Structure/tricin-7-O-beta-D-glucopyranoside.mol2/TCM_database/2003_3d_all/8515.mol2/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/垂盆草/structure/3D/tricin 7-O-beta-D-glucopyranoside.mol2/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/刘寄奴/Structure/tricin.mol2

Reference

4, 458, 539, 615, 658, 660, 4986615

Chi V 3 Ch

Dipole Mag

1.828821.847466.53047.06801

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

29.32159.97959.984

Es Sum Ss O

15.76726.57926.921

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

16.467225.5013

Kappa 2 Am

10.18256.25013

Kappa 3 Am

2.907794.653264.77749

Num Hdonors

Num Chains

117

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

5.1615.2035.245

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-0.079-0.575-0.642

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

1.1441.1451.198

Es Sum Dss C

-0.316-0.521-0.551

Es Sum S Ch3

2.6742.6852.759

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-102.703-53.8948-81.3949-83.8374

Jurs Dpsa 3

139.396141.06287.180487.3063

Jurs Fnsa 1

0.540.57790.580430.58268

Jurs Fnsa 2

-1.39685-1.40227-2.30613-2.45777

Jurs Fnsa 3

-0.14735-0.14763-0.17804-0.18162

Jurs Fpsa 1

0.417310.419560.422090.45999

Jurs Fpsa 2

0.456440.45890.774940.84273

Jurs Fpsa 3

0.02460.024910.029840.03136

Jurs Pnsa 1

293.696295.414363.773380.941

Jurs Pnsa 2

-1553.52-1620.11-706.8-710.934

Jurs Pnsa 3

-119.72-119.931-74.6998-74.7035

Jurs Ppsa 1

211.577212.302278.238309.878

Jurs Ppsa 3

12.476912.606619.676321.1312

Jurs Wnsa 1

148.61149.772245.056251.109

Jurs Wnsa 2

-1046.53-1067.94-357.639-360.437

Jurs Wnsa 3

-37.7979-37.874-78.917-80.7918

Jurs Wpsa 1

107.268107.424183.409208.75

Jurs Wpsa 3

12.970214.2356.325676.3789

Num Pi Bonds

Tcm Name En

Level1 Name

13.补虚药(60-62)4.利水渗湿药(27-27)8.活血化瘀药(33-33)

Level2 Name

2.补阳药(22-23)3.利水退黄药(5-5)3.活血疗伤药(9-9)

Admet Psa 2 D

106.537186.844

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

-0.641-0.6480

Es Sum Ss Nh2

Es Sum Sss Ch

-7.565-7.6220

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

127

Num H Donors

Admet Alog P98

0.1780.4472.377

Admet Ext Ppb

-11.4435-14.78032.48313

Drug Likeness

0.2720.677

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

127

Num Fragments

Num Hydrogens

1424

Num Ring Bonds

1723

Organic Count

2435

Rad Of Gyration

3.192933.632193.986444.23766

Shadow Xyfrac

0.585840.632340.632880.64692

Shadow Xzfrac

0.68750.722170.82539

Shadow Yzfrac

0.684810.739960.81341

Strain Energy

34.334.5739.9644.51

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

330.074492.127

Molecular Sasa

505.783670.031

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

13.868313.87417.977919.8037

Shadow Ylength

10.227810.420610.437212.304

Shadow Zlength

3.400323.400574.53624.78499

Level1 Name En

blood-activating and stasis-resolving medicinaldampness-resolving medicinaltonifying and replenishing medicinal

Level2 Name En

blood-activating trauma-curing medicinalwater-draining and anti-icteric medicinalyang-tonifying medicinal

Admet Bbb Level

Isomeric Smiles

COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)OCOC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

Molecular Savol

450.399591.406

Molecule Weight

330.31492.47

Num Atom Classes

2031

Num Bridge Bonds

Num H Acceptors

127

Num Repeat Units

Admet Ext Cyp2 D6

-3.63777-4.830930.155859

Admet Solubility

-3.236-3.428-3.525

Canonical Smiles

COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)OCOC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O

Herb Alias Names

Tricin520-32-15,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4H-chromen-4-one3',5'-DIMETHOXY-4',5,7-TRIHYDROXYFLAVONE5,7,4'-trihydroxy-3',5'-dimethoxyflavone5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one3',5'-O-dimethyltricetinD51JZL38TQCHEBI:59979UNII-D51JZL38TQ

Minimized Energy

-2.91-2.9410.7

Molecular Weight

492.130

Molecular Volume

243.87245.58364.26373.86

Molecular Weight

330.289330.29492.429

Molecule Formula

C17H14O7

Num Macro Chains

Molecular Formula

C23H24O12

Molecular Formula

C17H14O7C23H24O12

Molecular Formula

C17H14O7C23H24O12

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

2435

Num Explicit Bonds

2638

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

168.087286.653

Num Bridge Head Atoms

Num Chain Assemblies

117

Num Meso Stereo Atoms

Molecular Solubility

-2.279-2.282-2.409

Admet Ext Hepatotoxic

-0.5322940.5619291.99961

Admet Unknown Alog P98

Molecular Surface Area

317.26461.38461.98

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

127

Molecular Polar Surface Area

105.45184.6

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.3320.427

Admet Ext Ppb Applicability#Md

10.710212.163912.9557

Fda Maximum Daily Dose (Fdamdd)

0.0370.0810.220

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

12.574419.696919.7629

Admet Ext Ppb Applicability#Mdpvalue

0.006520.0646740.636401

Molecular Fractional Polar Surface Area

0.3320.3990.4

Admet Ext Hepatotoxic Applicability#Md

12.234513.02969.8709

Admet Ext Cyp2 D6 Applicability#Mdpvalue

00.000821

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.1178752e-066.1e-05

Quantitative Estimate Of Drug Likeness（Qed）

0.272