IngredientID 10145

Sinigrin

C10H16KNO9S2

Relationship Network

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

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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10145
Core Entity Id: 14439
Source Entity Count: 1
Preferred Name: Sinigrin
Name En
Pubchem Id: 145945114
Smiles Canonical: C=CCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
Molecular Formula: C10H16KNO9S2
Molecular Weight: 300.2660
Inchikey: FPIOBTBNRZPWJW-UHFFFAOYSA-N
Inchi: InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1/b11-6+;/t5-,7-,8+,9-,10+;/m1./s1
Isomeric Smiles: C=CC/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Cas Id: 2284-31-3
Ob Score: 20.5949
Mol Logp: -1.7715
Num H Donors: 3
Num H Acceptors: 10
Num Rotatable Bonds: 2
Drug Likeness: 0.0650
Polar Surface Area: 190.6600
Molecular Volume: 217.4600
Alogp: -1.3630

Names

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

Name

Myronate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Pratensein

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

3'-hydroxybiochanin A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3'-hydroxybiochanin A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3'-hydroxybiochanin a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3'-hydroxybiochanin a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Allyl glucosinolate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Allylglucosinolate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Allylglucosinolate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Myronate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Myronate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Myronate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Myronate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Myronate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pratensein

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Pratensein

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pratensein

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Pratensein

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Pratensein

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sinigrin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sinigrin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sinigrin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Sinigrin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

allylglucosinolate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

sinigrin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

中国旋覆花;回回豆;红车轴草;旋覆花

Role

TCM_name

Source

TCMBank

Preferred

Name

白芥子

Role

TCM_name

Source

TCMBank

Preferred

Name

Brassica juncea

Role

TCM_name2

Source

TCMBank

Preferred

Name

ZHONG GUO XUAN FU HUA;HUI HUI DOU;HONG CHE ZHOU CAO;XUAN FU HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

BAI JIE ZI

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Chinese InuIa;Gram Chickpea ;Red Clover;British Inula

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(-)-Sinigrin hydrate

Role

alias

Source

itcmdb_public

Preferred

Name

(-)-Sinigrin hydrate

Role

alias

Source

HERB_v2

Preferred

Name

1-S-[(1Z)-N-(sulfonatooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose

Role

alias

Source

itcmdb_public

Preferred

Name

1-S-[(1Z)-N-(sulfonatooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose

Role

alias

Source

HERB_v2

Preferred

Name

1-S-[N-(sulfonatooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose

Role

alias

Source

HERB_v2

Preferred

Name

1-S-[N-(sulfonatooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose

Role

alias

Source

itcmdb_public

Preferred

Name

1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)-3-butenimidate], 9CI

Role

alias

Source

HERB_v2

Preferred

Name

1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)-3-butenimidate], 9CI

Role

alias

Source

itcmdb_public

Preferred

Name

2284-31-3

Role

alias

Source

HERB_v2

Preferred

Name

2284-31-3

Role

alias

Source

itcmdb_public

Preferred

Name

2284-31-3

Role

alias

Source

TCMBank

Preferred

Name

3'-hydroxy-biochanin A

Role

alias

Source

HERB_v2

Preferred

Name

3'-hydroxy-biochanin A

Role

alias

Source

itcmdb_public

Preferred

Name

3'-hydroxybiochanin A

Role

alias

Source

TCMBank

Preferred

Name

3952-98-5

Role

alias

Source

itcmdb_public

Preferred

Name

3952-98-5

Role

alias

Source

HERB_v2

Preferred

Name

4776B compound

Role

alias

Source

itcmdb_public

Preferred

Name

4776B compound

Role

alias

Source

HERB_v2

Preferred

Name

4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

534-69-0

Role

alias

Source

itcmdb_public

Preferred

Name

534-69-0

Role

alias

Source

HERB_v2

Preferred

Name

64550-88-5

Role

alias

Source

HERB_v2

Preferred

Name

64550-88-5

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS037502874

Role

alias

Source

HERB_v2

Preferred

Name

AKOS037502874

Role

alias

Source

itcmdb_public

Preferred

Name

Allyl glucosinolate

Role

alias

Source

itcmdb_public

Preferred

Name

Allyl glucosinolate

Role

alias

Source

HERB_v2

Preferred

Name

C10520

Role

alias

Source

TCMBank

Preferred

Name

C10H16KNO9S2

Role

alias

Source

itcmdb_public

Preferred

Name

C10H16KNO9S2

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:8359

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:8359

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:9162

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:9162

Role

alias

Source

itcmdb_public

Preferred

Name

D2CF8CJ6AP

Role

alias

Source

itcmdb_public

Preferred

Name

D2CF8CJ6AP

Role

alias

Source

HERB_v2

Preferred

Name

HY-N0404

Role

alias

Source

HERB_v2

Preferred

Name

HY-N0404

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD00149447

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD00149447

Role

alias

Source

HERB_v2

Preferred

Name

Myronic acid

Role

alias

Source

HERB_v2

Preferred

Name

Myronic acid

Role

alias

Source

itcmdb_public

Preferred

Name

Pratensein

Role

alias

Source

itcmdb_public

Preferred

Name

Pratensein

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL17239385

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL17239385

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL325165

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL325165

Role

alias

Source

HERB_v2

Preferred

Name

SINIGRIN_qt

Role

alias

Source

TCMBank

Preferred

Name

STL552675

Role

alias

Source

HERB_v2

Preferred

Name

STL552675

Role

alias

Source

itcmdb_public

Preferred

Name

Sinigrin potassium

Role

alias

Source

itcmdb_public

Preferred

Name

Sinigrin potassium

Role

alias

Source

HERB_v2

Preferred

Name

Sinigrin potassium salt

Role

alias

Source

itcmdb_public

Preferred

Name

Sinigrin potassium salt

Role

alias

Source

HERB_v2

Preferred

Name

UNII-D2CF8CJ6AP

Role

alias

Source

HERB_v2

Preferred

Name

UNII-D2CF8CJ6AP

Role

alias

Source

itcmdb_public

Preferred

Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxybut-3-enimidothioate

Role

alias

Source

itcmdb_public

Preferred

Name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxybut-3-enimidothioate

Role

alias

Source

HERB_v2

Preferred

Name

[(Z)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate

Role

alias

Source

HERB_v2

Preferred

Name

[(Z)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate

Role

alias

Source

itcmdb_public

Preferred

Name

[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] hydrogen sulfate

Role

alias

Source

TCMBank

Preferred

Name

[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanylbut-3-enylideneamino] hydrogen sulfate

Role

alias

Source

TCMBank

Preferred

Name

[1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]thio]but-3-enylideneamino] hydrogen sulfate

Role

alias

Source

TCMBank

Preferred

Name

[1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thio]but-3-enylideneamino] hydrogen sulfate

Role

alias

Source

TCMBank

Preferred

Name

beta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)-3-butenimidate)

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)-3-butenimidate)

Role

alias

Source

HERB_v2

Preferred

Name

beta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)-3-butenimidate)

Role

alias

Source

TCMBank

Preferred

Name

pratensein

Role

alias

Source

TCMBank

Preferred

Name

sinigrin anion

Role

alias

Source

HERB_v2

Preferred

Name

sinigrin anion

Role

alias

Source

itcmdb_public

Preferred

Name

sinigrin(1-)

Role

alias

Source

itcmdb_public

Preferred

Name

sinigrin(1-)

Role

alias

Source

HERB_v2

Preferred

Name

{[(E)-(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxy}sulfonic acid

Role

alias

Source

HERB_v2

Preferred

Name

{[(E)-(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxy}sulfonic acid

Role

alias

Source

itcmdb_public

Preferred

Name

9.化痰止咳平喘药(34-34)

Role

level1_name

Source

TCMBank

Preferred

Name

cough-suppressing and panting-calming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.温化寒痰药(8-8)

Role

level2_name

Source

TCMBank

Preferred

Name

cold-phlegm resolving and warming medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

MyronatePratensein3'-hydroxybiochanin AAllyl glucosinolateAllylglucosinolate中国旋覆花;回回豆;红车轴草;旋覆花白芥子Brassica junceaZHONG GUO XUAN FU HUA;HUI HUI DOU;HONG CHE ZHOU CAO;XUAN FU HUABAI JIE ZIChinese InuIa;Gram Chickpea ;Red Clover;British Inula(-)-Sinigrin hydrate1-S-[(1Z)-N-(sulfonatooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose1-S-[N-(sulfonatooxy)but-3-enimidoyl]-1-thio-beta-D-glucopyranose1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)-3-butenimidate], 9CI2284-31-33'-hydroxy-biochanin A3952-98-54776B compound4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-5,7,3'-trihydroxy-4'-methoxyisoflavone5,7-Dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one5,7-dihydroxy-3-(3-hydroxy-4-methoxy-phenyl)chromone5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-chromenone5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one534-69-064550-88-5AKOS037502874C10520C10H16KNO9S2CHEBI:8359CHEBI:9162D2CF8CJ6APHY-N0404MFCD00149447Myronic acidSCHEMBL17239385SCHEMBL325165SINIGRIN_qtSTL552675Sinigrin potassiumSinigrin potassium saltUNII-D2CF8CJ6AP[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxybut-3-enimidothioate[(Z)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] hydrogen sulfate[1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanylbut-3-enylideneamino] hydrogen sulfate[1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]thio]but-3-enylideneamino] hydrogen sulfate[1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thio]but-3-enylideneamino] hydrogen sulfatebeta-D-Glucopyranose, 1-thio-, 1-(N-(sulfooxy)-3-butenimidate)sinigrin anionsinigrin(1-){[(E)-(1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}but-3-en-1-ylidene)amino]oxy}sulfonic acid9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal1.温化寒痰药(8-8)cold-phlegm resolving and warming medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

2284-31-33952-98-5

Herb

HBIN008700HBIN015249HBIN036174HBIN040658HBIN044087

Npass

NPC149494NPC194653NPC194654NPC75532

Tcmid

177511991932919

Tcmsp

MOL001760MOL001761MOL003398MOL013312

Sym Map

SMIT00120SMIT04126SMIT05476

Tcm Id

15032150331656213802495724958946

Pub Chem

1459451142367115823682211236843622369310123712637252018082723733441356915121522528180354865496911854709867395731699692361

Tcmbank

TCMBANKIN019842TCMBANKIN019889TCMBANKIN025990TCMBANKIN050369TCMBANKIN056996TCMBANKIN058038

Etcm Ingredient

3'-hydroxybiochanin AAllyl glucosinolateMyronatePratenseinsinigrin

Itcmdb Generated

ITX-INGREDIENT-486BB68BA503ITX-INGREDIENT-850982C41D5DITX-INGREDIENT-AF6D0C9F035CITX-INGREDIENT-D26A64E216E0ITX-INGREDIENT-DAEB9DB427BDITX-INGREDIENT-F1918C568A46ITX-INGREDIENT-F3B004F0E261

Attributes

Merged source attributes and domain-specific metadata.

3.468573.75444

1.984112.58653

2.084662.87211

Bic

0.737920.75088

Cic

0.704991.05498

Phi

3.612297.86314

Sic

0.766780.84191

Log D

-3.591.489

Sc 0

2223

Sc 1

2324

Sc 2

3335

Type

Blood ingredients,Other ingredientsOther ingredients

Alog P

-1.3632.124

Chi 0

15.85317.7841

Chi 1

10.507210.6016

Chi 2

10.2689.71035

In Ch I

InChI=1S/C10H17NO9S2.K/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10;/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18);/q;+1/p-1/b11-6+;/t5-,7-,8+,9-,10+;/m1./s1InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/p-1/b11-6-/t5-,7-,8+,9-,10+/m1/s1InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3

Mol Wt

300.266358.3700000000001359.3780000000001397.4680000000001

Pmi X

222.89287.372

Energy

32.4890.44

Sc 3 C

119

Sc 3 P

3848

Smiles

C=CCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)OC=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)OCOC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)[O-])O)O[C@]1([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(S[C@]([H])(N(C([H])([H])[H])OS(O)(=O)=O)C([H])([H])C([H])=C([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H].[K]c1(O[H])c([H])c(OC([H])=C(c2c([H])c(O[H])c(OC([H])([H])[H])c([H])c2[H])C3=O)c3c(O[H])c1[H]

Zagreb

112118

37 Flag

Chi 3 C

1.699722.87371

Chi 3 P

7.279758.35132

Chi V 0

11.530513.9285

Chi V 1

6.358558.87847

Chi V 2

4.703167.1463

C Count

Kappa 1

16.843821.0435

Kappa 2

6.857148.90909

Kappa 3

3.298616.09418

Mol Log P

-1.7715-2.1141-5.1100999999999962.585400000000001

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

77.28579.642

Chi 3 Ch

Dipole X

-5.84581.25117

Dipole Y

-19.6423-3.42733

Dipole Z

0.000393.7895

Iac Mean

1.483651.80439

In Ch Ikey

FPIOBTBNRZPWJW-UHFFFAOYSA-NPHZOWSSBXJXFOR-GLVDENFASA-MPHZOWSSBXJXFOR-PTGZALFTSA-NQKFAFSGJTMHRRY-OCFLFPRFSA-M

Is Chiral

Ob Score

20.5949148220.59491520.59521.207525621.20752621.20839.06339.06339639.06339634

Suppress

Tcm Name

中国旋覆花;回回豆;红车轴草;旋覆花白芥子

Admet Bbb

-1.042

Chi V 3 C

0.590511.2073

Chi V 3 P

3.33145.01049

Es Sum D O

12.51221.54

Es Sum T N

E Adj Equ

287.194307.432

E Adj Mag

398.93429.05

Hba Count

Hbd Count

Iac Total

50.444479.3932

Jurs Rasa

0.480110.55278

Jurs Rncg

0.123030.1684

Jurs Rncs

1.291868.84149

Jurs Rpcg

0.221260.70694

Jurs Rpcs

1.6032110.9163

Jurs Rpsa

0.447210.51988

Jurs Sasa

461.831505.786

Jurs Tasa

242.836255.293

Jurs Tpsa

206.538262.949

Num Atoms

2224

Num Bonds

2324

Num Rings

Shadow Xy

82.651884.4754

Shadow Xz

45.321951.2474

Shadow Yz

20.581642.3945

Shadow Nu

1.930424.70675

Tcm Name2

Brassica junceaZHONG GUO XUAN FU HUA;HUI HUI DOU;HONG CHE ZHOU CAO;XUAN FU HUA

V Adj Equ

225.475225.723

V Adj Mag

254.084268.078

Mol2 Path

/TCM_database/2003_3d_all/7002.mol2/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/白芥子/Brassica juncea/structure/Sinigrin.mol2

Reference

6658660

Chi V 3 Ch

Dipole Mag

20.84113.64855

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

29.07247.238

Es Sum Ss O

10.2529.636

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

14.581620.764

Kappa 2 Am

5.450068.70988

Kappa 3 Am

2.488985.93649

Num Hdonors

345

Num Chains

106

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

06.785

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

00.04

Es Sum Aas N

Es Sum D Ch2

03.509

Es Sum Dds N

Es Sum Ds Ch

1.2131.449

Es Sum Dss C

-0.2970

Es Sum S Ch3

1.2351.42

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

00.822

Jurs Dpsa 1

-175.381-241.105

Jurs Dpsa 3

155.38980.9307

Jurs Fnsa 1

0.689870.73834

Jurs Fnsa 2

-1.47774-3.27204

Jurs Fnsa 3

-0.15421-0.23582

Jurs Fpsa 1

0.261650.31012

Jurs Fpsa 2

0.280960.66896

Jurs Fpsa 3

0.021030.0714

Jurs Pnsa 1

318.606373.445

Jurs Pnsa 2

-1654.95-682.462

Jurs Pnsa 3

-119.273-71.2171

Jurs Ppsa 1

132.34143.225

Jurs Ppsa 3

36.11599.71361

Jurs Wnsa 1

147.142188.883

Jurs Wnsa 2

-315.182-837.048

Jurs Wnsa 3

-32.8903-60.3267

Jurs Wpsa 1

66.145766.9358

Jurs Wpsa 3

18.26694.48604

Num Pi Bonds

Tcm Name En

BAI JIE ZIChinese InuIa;Gram Chickpea ;Red Clover;British Inula

Level1 Name

9.化痰止咳平喘药(34-34)

Level2 Name

1.温化寒痰药(8-8)

Admet Psa 2 D

159.89197.607

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

-0.3920

Es Sum Ss Nh2

Es Sum Sss Ch

-7.4330

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

106

Num H Donors

Admet Alog P98

-1.1292.124

Admet Ext Ppb

-12.7962-3.88657

Drug Likeness

0.0650.1030.120.672

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

10116

Num Fragments

Num Hydrogens

1221

Num Ring Bonds

176

Organic Count

2223

Rad Of Gyration

2.873353.58451

Shadow Xyfrac

0.656960.66603

Shadow Xzfrac

0.579320.83264

Shadow Yzfrac

0.636470.78062

Strain Energy

11.133.99

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

300.063414.029

Molecular Sasa

469.597545.519

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

13.067816.006

Shadow Ylength

7.753049.8397

Shadow Zlength

3.400656.76937

Level1 Name En

cough-suppressing and panting-calming medicinal

Level2 Name En

cold-phlegm resolving and warming medicinal

Admet Bbb Level

Isomeric Smiles

C=CC/C(=N/OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OC=CC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OC=CC/C(=N\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O.[K+]COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O

Molecular Savol

419.58484.315

Molecule Weight

196.25299.27358.41

Num Atom Classes

2223

Num Bridge Bonds

Num H Acceptors

116

Num Repeat Units

Admet Ext Cyp2 D6

-4.674230.850929

Admet Solubility

-0.996-2.96

Canonical Smiles

C=CCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)OC=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)OC=CCC(=NOS(=O)(=O)[O-])SC1C(C(C(C(O1)CO)O)O)O.[K+]COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O

Herb Alias Names

Pratensein2284-31-34776B compound3'-hydroxy-biochanin A5,7,3'-trihydroxy-4'-methoxyisoflavoneUNII-D2CF8CJ6APD2CF8CJ6APCHEBI:83595,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one

Minimized Energy

-1.5179.34

Molecular Weight

300.060359.030382.000396.990

Molecular Volume

217.46355.69

Molecular Weight

299.25 g/mol300.26300.263397.5 g/mol414.514

Molecule Formula

C10H17NO9S2

Num Macro Chains

Molecular Formula

C10H16KNO9S2C10H17NO9S2C15H10O10SC16H12O6

Molecular Formula

C10H16KNO9S2C11H21KNO9S2C16H11O6-C16H12O6

Molecular Formula

C10H16KNO9S2C10H16NO9S2-C10H17NO9S2C16H12O6

Num Rotatable Bonds

Num Aromatic Bonds

012

Num Aromatic Rings

Num Explicit Atoms

2224

Num Explicit Bonds

2324

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

162.057296.203

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-0.886-2.381

Admet Ext Hepatotoxic

-9.560060.622986

Admet Unknown Alog P98

Molecular Surface Area

282.5451.17

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

106

Molecular Polar Surface Area

190.6696.22

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.3450.542

Admet Ext Ppb Applicability#Md

10.089616.3483

Fda Maximum Daily Dose (Fdamdd)

0.0140.0210.4900.911

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

11.619816.3245

Admet Ext Ppb Applicability#Mdpvalue

00.882073

Molecular Fractional Polar Surface Area

0.340.422

Admet Ext Hepatotoxic Applicability#Md

12.94178.5296

Admet Ext Cyp2 D6 Applicability#Mdpvalue

00.00657

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.6912842e-06

Quantitative Estimate Of Drug Likeness（Qed）

0.1030.1200.3290.672