IngredientID 4520

Leucanthoside

C16H12O6

Relationship Network

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Herb: 12Ingredient: 1Reference: 5Target: 15Links: 32

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 4520
Core Entity Id: 8213
Source Entity Count: 1
Preferred Name: Leucanthoside
Name En
Pubchem Id: 3556303
Smiles Canonical: COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)C4C(C(C(C(O4)CO)O)O)O
Molecular Formula: C16H12O6
Molecular Weight: 300.2660
Inchikey: DLVLXOYLQKCAME-DGHBBABESA-N
Inchi: InChI=1S/C16H12O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-7,17-19H,1H3
Isomeric Smiles: COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Cas Id: 6980-25-2
Ob Score: 32.1159
Mol Logp: 0.1003
Num H Donors: 3
Num H Acceptors: 11
Num Rotatable Bonds: 2
Drug Likeness: 0.2600
Polar Surface Area: 186.3600
Molecular Volume: 216.7700
Alogp: 0.0020

Names

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

Name

3'-Hydroxy Genkwanin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Swertiajaponin

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

3'-Hydroxy Genkwanin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3'-hydroxygenkwanin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3'-hydroxygenkwanin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3'-hydroxygenkwanin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

3′-Hydroxygenkwanin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Hydroxy-Genkwanin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Hydroxygenkwanin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Hydroxygenkwanin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hydroxygenkwanin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Leucanthoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Leucanthoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Leucanthoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Leucanthoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Swertiajaponin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Swertiajaponin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Swertiajaponin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Swertiajaponin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Swertiajaponin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

芫花

Role

TCM_name

Source

TCMBank

Preferred

Name

青叶胆; 日本獐芽草; 显轴买麻藤; 细叶蓍; 豆鼓草; 日本獐牙菜; 豆豉草

Role

TCM_name

Source

TCMBank

Preferred

Name

QING YE DAN; RI BEN ZHANG YA CAI; XIAN ZHOU MAI MA TENG; XI YE SHI; DOU CHI CAO; Tragopogon sp; RI BEN ZHANG YA CAI; DOU CHI CAO; Tragopogon sp. (Asteraceae)

Role

TCM_name2

Source

TCMBank

Preferred

Name

YUAN HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Lilac Daphne

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Mileen Swertia ; Japanese Swertia* ; Spinach Jointfir; Fine-Ieaved Yarrow ; BIoodred Iris; Japanese Swertia*; Bloodred Iris

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-oneertiajaponin

Role

alias

Source

HERB_v2

Preferred

Name

2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-oneertiajaponin

Role

alias

Source

itcmdb_public

Preferred

Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-4-chromenone

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-chromen-4-one

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-chromone

Role

alias

Source

TCMBank

Preferred

Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one

Role

alias

Source

HERB_v2

Preferred

Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one

Role

alias

Source

itcmdb_public

Preferred

Name

20243-59-8

Role

alias

Source

itcmdb_public

Preferred

Name

20243-59-8

Role

alias

Source

HERB_v2

Preferred

Name

3'-hydroxygenkwanin

Role

alias

Source

HERB_v2

Preferred

Name

3'-hydroxygenkwanin

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-

Role

alias

Source

HERB_v2

Preferred

Name

4H-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-beta-D-glucopyranosyl-5-hydroxy-7-methoxy-

Role

alias

Source

TCMBank

Preferred

Name

4H-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-beta-D-glucopyranosyl-5-hydroxy-7-methoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

4H-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-beta-D-glucopyranosyl-5-hydroxy-7-methoxy-

Role

alias

Source

HERB_v2

Preferred

Name

5,3',4'-Trihydroxy-7-methoxyflavone

Role

alias

Source

itcmdb_public

Preferred

Name

5,3',4'-Trihydroxy-7-methoxyflavone

Role

alias

Source

HERB_v2

Preferred

Name

5,7,4'- trihydroxy- 6-methoxyflavone

Role

alias

Source

TCMBank

Preferred

Name

6-beta-D-glucopyranosyl-3',4',5-trihydroxy-7-methoxyflavone

Role

alias

Source

SymMap_v2

Preferred

Name

6-beta-D-glucopyranosyl-3',4',5-trihydroxy-7-methoxyflavone

Role

alias

Source

TCMBank

Preferred

Name

6980-25-2

Role

alias

Source

HERB_v2

Preferred

Name

6980-25-2

Role

alias

Source

TCMBank

Preferred

Name

6980-25-2

Role

alias

Source

itcmdb_public

Preferred

Name

7-O-Methylluteolin

Role

alias

Source

itcmdb_public

Preferred

Name

7-O-Methylluteolin

Role

alias

Source

HERB_v2

Preferred

Name

AC1L9D6B

Role

alias

Source

itcmdb_public

Preferred

Name

AC1L9D6B

Role

alias

Source

HERB_v2

Preferred

Name

ACon1_000842

Role

alias

Source

TCMBank

Preferred

Name

AIDS-219930

Role

alias

Source

TCMBank

Preferred

Name

C10187

Role

alias

Source

itcmdb_public

Preferred

Name

C10187

Role

alias

Source

HERB_v2

Preferred

Name

C10187

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL183745

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL183745

Role

alias

Source

itcmdb_public

Preferred

Name

Hydroxygenkwanin

Role

alias

Source

itcmdb_public

Preferred

Name

Hydroxygenkwanin

Role

alias

Source

HERB_v2

Preferred

Name

Isoorientin 7-methyl ether

Role

alias

Source

itcmdb_public

Preferred

Name

Isoorientin 7-methyl ether

Role

alias

Source

HERB_v2

Preferred

Name

LMPK12111030

Role

alias

Source

SymMap_v2

Preferred

Name

LMPK12111030

Role

alias

Source

TCMBank

Preferred

Name

Leucanthoside

Role

alias

Source

TCMBank

Preferred

Name

Leucanthoside

Role

alias

Source

itcmdb_public

Preferred

Name

Leucanthoside

Role

alias

Source

SymMap_v2

Preferred

Name

Leucanthoside

Role

alias

Source

HERB_v2

Preferred

Name

Luteolin 7-methyl ether

Role

alias

Source

HERB_v2

Preferred

Name

Luteolin 7-methyl ether

Role

alias

Source

itcmdb_public

Preferred

Name

MEGxp0_000798

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL4783740

Role

alias

Source

SymMap_v2

Preferred

Name

SCHEMBL4783740

Role

alias

Source

TCMBank

Preferred

Name

Swertiajaponin

Role

alias

Source

itcmdb_public

Preferred

Name

Swertiajaponin

Role

alias

Source

HERB_v2

Preferred

Name

Swertiajaponin

Role

alias

Source

SymMap_v2

Preferred

Name

Swertiajaponin

Role

alias

Source

TCMBank

Preferred

Name

hydroxygenkwanin

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

3'-Hydroxy GenkwaninSwertiajaponin3'-hydroxygenkwanin3′-HydroxygenkwaninHydroxy-GenkwaninHydroxygenkwanin芫花青叶胆; 日本獐芽草; 显轴买麻藤; 细叶蓍; 豆鼓草; 日本獐牙菜; 豆豉草QING YE DAN; RI BEN ZHANG YA CAI; XIAN ZHOU MAI MA TENG; XI YE SHI; DOU CHI CAO; Tragopogon sp; RI BEN ZHANG YA CAI; DOU CHI CAO; Tragopogon sp. (Asteraceae)YUAN HUALilac DaphneMileen Swertia ; Japanese Swertia* ; Spinach Jointfir; Fine-Ieaved Yarrow ; BIoodred Iris; Japanese Swertia*; Bloodred Iris2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-oneertiajaponin2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-chromenone2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-4-chromenone2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-chromen-4-one2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-chromone2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one20243-59-84H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-beta-D-glucopyranosyl-5-hydroxy-7-methoxy-5,3',4'-Trihydroxy-7-methoxyflavone5,7,4'- trihydroxy- 6-methoxyflavone6-beta-D-glucopyranosyl-3',4',5-trihydroxy-7-methoxyflavone6980-25-27-O-MethylluteolinAC1L9D6BACon1_000842AIDS-219930C10187CHEMBL183745Isoorientin 7-methyl etherLMPK12111030Luteolin 7-methyl etherMEGxp0_000798SCHEMBL4783740

Cross References

Trusted external identifiers retained for this final record.

Cas

6980-25-2

Hit

C0706

Herb

HBIN008711HBIN008712HBIN011227HBIN029720HBIN032989HBIN045180

Npass

NPC108406NPC143799NPC29565NPC54889NPC62806

Tcmid

10136186672048924262243953324741530

Tcmsp

MOL000251MOL003137MOL005530

Sym Map

SMIT01594SMIT02063SMIT02116SMIT02506SMIT02893SMIT05268SMIT07276SMIT17833SMIT20896

Tcm Id

1125229132398636486938081

Pub Chem

3556303442583684426595318214

Tcmbank

TCMBANKIN015137TCMBANKIN048558TCMBANKIN050796TCMBANKIN057326TCMBANKIN061443TCMBANKIN061727

Etcm Ingredient

3'-hydroxygenkwaninLeucanthosideSwertiajaponin

Itcmdb Generated

ITX-INGREDIENT-76904D522B55ITX-INGREDIENT-A8778819439DITX-INGREDIENT-B7A69AFAD571ITX-INGREDIENT-C53D0B9462DCITX-INGREDIENT-CD79DEE820CFITX-INGREDIENT-E7DAEA384502

Attributes

Merged source attributes and domain-specific metadata.

3.720124.3091

1.704281.98818

1.809942.09176

Bic

0.744020.78929

Cic

0.735290.7393

Phi

3.612296.44066

Sic

0.834210.85423

Log D

01.9062.39

Sc 0

2233

Sc 1

2436

Sc 2

3554

Type

Blood ingredientsOther ingredients

Alog P

0.0022.394

Chi 0

15.85324.0242

Chi 1

10.490415.6711

Chi 2

14.55969.796859.79686

In Ch I

InChI=1S/C16H12O6/c1-21-9-5-12(19)16-13(20)7-14(22-15(16)6-9)8-2-3-10(17)11(18)4-8/h2-7,17-19H,1H3InChI=1S/C22H22O11/c1-31-13-6-14-16(11(26)5-12(32-14)8-2-3-9(24)10(25)4-8)19(28)17(13)22-21(30)20(29)18(27)15(7-23)33-22/h2-6,15,18,20-25,27-30H,7H2,1H3/t15-,18-,20+,21-,22+/m1/s1

Mol Wt

300.266462.4070000000001

Pmi X

111.582129.742243.011

Energy

30.9931.7941.23

Sc 3 C

159

Sc 3 P

4777

Smiles

COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)C4C(C(C(C(O4)CO)O)O)OCOC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)OCOC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O[C@@]1([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(c2c(OC([H])([H])[H])c([H])c(OC(c3c([H])c(O[H])c(O[H])c([H])c3[H])=C([H])C4=O)c4c2O[H])[C@]1([H])O[H]c1(OC([H])([H])[H])c([H])c(OC(c2c([H])c(O[H])c(O[H])c([H])c2[H])=C([H])C3=O)c3c(O[H])c1[H]

Zagreb

118180

37 Flag

Chi 3 C

1.758042.66854

Chi 3 P

13.34668.36245

Chi V 0

11.530517.2441

Chi V 1

6.365649.88078

Chi V 2

4.698057.64212

C Count

Kappa 1

16.843826.0741

Kappa 2

10.54596.85714

Kappa 3

3.440474.85748

Mol Log P

0.10029999999999992.585400000000002

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2v2

Alog P Mr

111.7178.591

Chi 3 Ch

Dipole X

-0.39925-3.417893.36986

Dipole Y

2.919152.954323.66751

Dipole Z

-0.00019-0.000310.23133

Iac Mean

1.483651.52192

In Ch Ikey

DLVLXOYLQKCAME-DGHBBABESA-NRRRSSAVLTCVNIQ-UHFFFAOYSA-N

Is Chiral

Ob Score

32.1158928332.11589332.11636.46699736.467

Suppress

Tcm Name

芫花青叶胆; 日本獐芽草; 显轴买麻藤; 细叶蓍; 豆鼓草; 日本獐牙菜; 豆豉草

Admet Bbb

-0.959

Chi V 3 C

0.58431.06117

Chi V 3 P

3.2795.6511

Es Sum D O

12.17212.893

Es Sum T N

E Adj Equ

307.432536.307

E Adj Mag

429.05729.528

Hba Count

Hbd Count

Iac Total

50.444483.706

Jurs Rasa

0.497240.564980.56835

Jurs Rncg

0.097460.16966

Jurs Rncs

4.302616.689876.8353

Jurs Rpcg

0.120930.21312

Jurs Rpcs

0.817881.49278

Jurs Rpsa

0.431640.435010.50275

Jurs Sasa

468.961469.151636.794

Jurs Tasa

264.954266.645316.641

Jurs Tpsa

202.506204.006320.153

Num Atoms

2233

Num Bonds

2436

Num Rings

Shadow Xy

122.33283.388583.3911

Shadow Xz

39.508144.164560.4637

Shadow Yz

22.335526.75734.4563

Shadow Nu

4.143544.462294.57614

Tcm Name2

QING YE DAN; RI BEN ZHANG YA CAI; XIAN ZHOU MAI MA TENG; XI YE SHI; DOU CHI CAO; Tragopogon sp; RI BEN ZHANG YA CAI; DOU CHI CAO; Tragopogon sp. (Asteraceae)YUAN HUA

V Adj Equ

225.723382.52

V Adj Mag

268.078444.235

Mol2 Path

/TCM_database/2003_3d_all/4059.mol2/TCM_database/2003_3d_all/7994.mol2/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/芫花/structure/3'-hydroxygenkwanin.mol2

Reference

6, 5508, 55356658

Chi V 3 Ch

Dipole Mag

2.990144.458415.01324

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

28.76370.25

Es Sum Ss O

10.64216.537

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

14.581623.6029

Kappa 2 Am

5.450069.0049

Kappa 3 Am

2.601724.0035

Num Hdonors

Num Chains

116

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

5.16.876

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-1.730.137

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

1.0661.208

Es Sum Dss C

-0.232-0.644

Es Sum S Ch3

1.2581.431

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-126.476-145.989-163.402

Jurs Dpsa 3

135.06480.833481.3343

Jurs Fnsa 1

0.62830.634840.65558

Jurs Fnsa 2

-1.34684-1.39084-2.53693

Jurs Fnsa 3

-0.1534-0.15454-0.18675

Jurs Fpsa 1

0.344410.365150.37169

Jurs Fpsa 2

0.312350.331160.59409

Jurs Fpsa 3

0.01890.02535

Jurs Pnsa 1

297.718307.57400.098

Jurs Pnsa 2

-1615.5-631.614-652.514

Jurs Pnsa 3

-118.918-71.9644-72.4698

Jurs Ppsa 1

161.581171.242236.696

Jurs Ppsa 3

16.14618.864488.86908

Jurs Wnsa 1

139.618144.297254.78

Jurs Wnsa 2

-1028.74-296.202-306.128

Jurs Wnsa 3

-33.7622-33.9855-75.7264

Jurs Wpsa 1

150.72675.805980.3058

Jurs Wpsa 3

10.28174.157094.16094

Num Pi Bonds

Tcm Name En

Lilac DaphneMileen Swertia ; Japanese Swertia* ; Spinach Jointfir; Fine-Ieaved Yarrow ; BIoodred Iris; Japanese Swertia*; Bloodred Iris

Admet Psa 2 D

189.79997.607

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

-0.6780

Es Sum Ss Nh2

Es Sum Sss Ch

-7.7240

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

116

Num H Donors

Admet Alog P98

0.0022.394

Admet Ext Ppb

-0.274299-8.59764

Drug Likeness

0.260.629

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

116

Num Fragments

Num Hydrogens

1222

Num Ring Bonds

1723

Organic Count

2233

Rad Of Gyration

3.147763.427523.97436

Shadow Xyfrac

0.585330.603380.63888

Shadow Xzfrac

0.719770.824720.83475

Shadow Yzfrac

0.735690.783060.80222

Strain Energy

33.133.8639.17

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

300.063462.116

Molecular Sasa

469.597626.791

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

14.088815.559919.361

Shadow Ylength

10.79458.388579.80936

Shadow Zlength

3.400183.400214.3388

Admet Bbb Level

Isomeric Smiles

COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OCOC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O

Molecular Savol

419.58554.814

Molecule Weight

462.44

Num Atom Classes

2233

Num Bridge Bonds

Num H Acceptors

116

Num Repeat Units

Admet Ext Cyp2 D6

-0.5100610.88756

Admet Solubility

-3.15-3.211

Canonical Smiles

COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)C4C(C(C(C(O4)CO)O)O)OCOC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O

Herb Alias Names

Hydroxygenkwanin20243-59-87-O-MethylluteolinLuteolin 7-methyl ether4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-4H-chromen-4-one5,3',4'-Trihydroxy-7-methoxyflavoneCHEMBL183745

Minimized Energy

-2.07-2.112.06

Molecular Weight

300.060462.120

Molecular Volume

216.77217.46336.48

Molecular Weight

300.263462.4462.4 g/mol462.403

Molecule Formula

C16H12O6C16H13O6|C16H11O6

Num Macro Chains

Molecular Formula

C16H12O6C22H22O11

Molecular Formula

C16H12O6C22H22O11

Molecular Formula

C16H12O6C22H22O11

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

2233

Num Explicit Bonds

2436

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

2116.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

162.057310.094

Num Bridge Head Atoms

Num Chain Assemblies

116

Num Meso Stereo Atoms

Molecular Solubility

-1.827-2.405

Admet Ext Hepatotoxic

-1.556311.19422

Admet Unknown Alog P98

Molecular Surface Area

281.89424.6

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

116

Molecular Polar Surface Area

186.3696.22

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.3450.494

Admet Ext Ppb Applicability#Md

11.22814.5442

Fda Maximum Daily Dose (Fdamdd)

0.0140.0200.732

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

10.395617.182

Admet Ext Ppb Applicability#Mdpvalue

0.0000080.370683

Molecular Fractional Polar Surface Area

0.3410.438

Admet Ext Hepatotoxic Applicability#Md

10.735311.5748

Admet Ext Cyp2 D6 Applicability#Mdpvalue

00.063559

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.0008510.013895

Quantitative Estimate Of Drug Likeness（Qed）

0.2600.629