IngredientID 12269

Bergenin

C13H10O5

Relationship Network

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Herb: 12Ingredient: 1Reference: 7Target: 12Links: 31

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12269
Core Entity Id: 16806
Source Entity Count: 1
Preferred Name: Bergenin
Name En
Pubchem Id: 2356
Smiles Canonical: COC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OC
Molecular Formula: C13H10O5
Molecular Weight: 246.2180
Inchikey: BQPRWZCEKZLBHL-UHFFFAOYSA-N
Inchi: InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3
Isomeric Smiles: COC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OC
Cas Id: 477-90-7
Ob Score: 14.1130
Mol Logp: -1.2006
Num H Donors: 0
Num H Acceptors: 5
Num Rotatable Bonds: 2
Drug Likeness: 0.4220
Polar Surface Area: 145.9100
Molecular Volume: 239.0700
Alogp: -0.8490

Names

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

Name

Bergenin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Bergenin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Bergenin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Bergenin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Bergeninum

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Bergeninum

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pimpinellin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Pimpinellin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Pimpinellin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pimpinellin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Pimpinellin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

bergenin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

bergeninum

Role

preferred

Source

TCMBank

Preferred

Yes

Name

矮地茶;庭园紫金牛;梧桐叶;大叶落新妇;百两金;二雌云实;野梧桐;落新妇;虎耳草;大花落新妇;云实;有色紫金牛;木盒;紫金牛;岩白菜;厚页岩白菜;吕宋楸毛

Role

TCM_name

Source

TCMBank

Preferred

Name

TING YUAN ZI JIN NIU;YE WU TONG;DA YE LUO XIN FU;BAI LIANG JIN;ER CI YUN SHI;LUO XIN FU;HU ER CAO;DA HUA LUO XIN FU;YOU SE ZI JIN NIU;MU HE;ZI JIN NIU;YAN BAI CAI;HOU YE YAN BAI CAI;LV SONG QIU MAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

AI DI CHA;CurtiIage Ardisia*;Japanese Mallotus;Largeleaf Astilbe ;CrispateIeaf Ardisia;Digyna Caesalpinia* ;Chinese Astilbe;Creeping Rockfoil;Largeflower Astilbe;Colorate Ardisia*;Fingerleaf Rodgersflower;Japanese Ardisia;Purple Bergenia;Thickleaf Bergenia;Kamalatree

Role

TCM_name_en

Source

TCMBank

Preferred

Name

131-12-4

Role

alias

Source

itcmdb_public

Preferred

Name

131-12-4

Role

alias

Source

HERB_v2

Preferred

Name

477-90-7

Role

alias

Source

HERB_v2

Preferred

Name

477-90-7

Role

alias

Source

itcmdb_public

Preferred

Name

5,6-Dimethoxy-2H-furo[2,3-H]chromen-2-one

Role

alias

Source

HERB_v2

Preferred

Name

5,6-Dimethoxy-2H-furo[2,3-H]chromen-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

5,6-dimethoxyfuro[2,3-h]chromen-2-one

Role

alias

Source

HERB_v2

Preferred

Name

5,6-dimethoxyfuro[2,3-h]chromen-2-one

Role

alias

Source

itcmdb_public

Preferred

Name

6,7-Dimethoxyangelicin

Role

alias

Source

itcmdb_public

Preferred

Name

6,7-Dimethoxyangelicin

Role

alias

Source

HERB_v2

Preferred

Name

Bengenin

Role

alias

Source

HERB_v2

Preferred

Name

Bengenin

Role

alias

Source

itcmdb_public

Preferred

Name

Bergenin [JAN]

Role

alias

Source

itcmdb_public

Preferred

Name

Bergenin [JAN]

Role

alias

Source

HERB_v2

Preferred

Name

Bergeninum

Role

alias

Source

itcmdb_public

Preferred

Name

Bergeninum

Role

alias

Source

HERB_v2

Preferred

Name

CCRIS 4344

Role

alias

Source

HERB_v2

Preferred

Name

CCRIS 4344

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:69499

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:69499

Role

alias

Source

HERB_v2

Preferred

Name

Corylopsin

Role

alias

Source

itcmdb_public

Preferred

Name

Corylopsin

Role

alias

Source

HERB_v2

Preferred

Name

Cuscutin

Role

alias

Source

itcmdb_public

Preferred

Name

Cuscutin

Role

alias

Source

HERB_v2

Preferred

Name

MFCD00133120

Role

alias

Source

itcmdb_public

Preferred

Name

MFCD00133120

Role

alias

Source

HERB_v2

Preferred

Name

PIMPINELIN

Role

alias

Source

itcmdb_public

Preferred

Name

PIMPINELIN

Role

alias

Source

HERB_v2

Preferred

Name

Pimpinecilin

Role

alias

Source

itcmdb_public

Preferred

Name

Pimpinecilin

Role

alias

Source

HERB_v2

Preferred

Name

Pimpinelline

Role

alias

Source

HERB_v2

Preferred

Name

Pimpinelline

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-D419UK1B4L

Role

alias

Source

HERB_v2

Preferred

Name

UNII-D419UK1B4L

Role

alias

Source

itcmdb_public

Preferred

Name

Yanbaicaisu

Role

alias

Source

HERB_v2

Preferred

Name

Yanbaicaisu

Role

alias

Source

itcmdb_public

Preferred

Name

bergenin

Role

alias

Source

HERB_v2

Preferred

Name

bergenin

Role

alias

Source

itcmdb_public

Preferred

Name

pimpinellin

Role

alias

Source

TCMBank

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

3.止咳平喘药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

cough-suppressing and panting-calming medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

BergeninumPimpinellin矮地茶;庭园紫金牛;梧桐叶;大叶落新妇;百两金;二雌云实;野梧桐;落新妇;虎耳草;大花落新妇;云实;有色紫金牛;木盒;紫金牛;岩白菜;厚页岩白菜;吕宋楸毛TING YUAN ZI JIN NIU;YE WU TONG;DA YE LUO XIN FU;BAI LIANG JIN;ER CI YUN SHI;LUO XIN FU;HU ER CAO;DA HUA LUO XIN FU;YOU SE ZI JIN NIU;MU HE;ZI JIN NIU;YAN BAI CAI;HOU YE YAN BAI CAI;LV SONG QIU MAOAI DI CHA;CurtiIage Ardisia*;Japanese Mallotus;Largeleaf Astilbe ;CrispateIeaf Ardisia;Digyna Caesalpinia* ;Chinese Astilbe;Creeping Rockfoil;Largeflower Astilbe;Colorate Ardisia*;Fingerleaf Rodgersflower;Japanese Ardisia;Purple Bergenia;Thickleaf Bergenia;Kamalatree131-12-4477-90-75,6-Dimethoxy-2H-furo[2,3-H]chromen-2-one5,6-dimethoxyfuro[2,3-h]chromen-2-one6,7-DimethoxyangelicinBengeninBergenin [JAN]CCRIS 4344CHEBI:69499CorylopsinCuscutinMFCD00133120PIMPINELINPimpinecilinPimpinellineUNII-D419UK1B4LYanbaicaisu9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal3.止咳平喘药(11-11)

Cross References

Trusted external identifiers retained for this final record.

Cas

477-90-7

Hit

C1175

Herb

HBIN017919HBIN017923HBIN039941

Npass

NPC116850NPC291510NPC78612

Tcmid

17361231224304

Tcmsp

MOL002816MOL004781

Sym Map

SMIT01295SMIT04996SMIT06637

Tcm Id

11065110661464914650186916340

Pub Chem

2356482566065

Tcmbank

TCMBANKIN001301TCMBANKIN030925TCMBANKIN050638

Etcm Ingredient

BergeninPimpinellin

Itcmdb Generated

ITX-INGREDIENT-26010C26EB01ITX-INGREDIENT-B03C69D3A398ITX-INGREDIENT-EEE7B4F222C1

Attributes

Merged source attributes and domain-specific metadata.

4.17573

2.03911

2.19303

Bic

0.85956

Cic

0.34782

Phi

4.20763

Sic

0.9231

Log D

-0.849

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

-0.849

Chi 0

16.8864

Chi 1

10.9003

Chi 2

10.0484

In Ch I

InChI=1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1

Mol Wt

246.218328.2730000000001

Pmi X

206.773

Cas Id

477-90-7

Energy

28.05

Sc 3 C

Sc 3 P

Smiles

COC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OCCOC1=C(C=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)Oc1(OC([H])([H])[H])c(O[H])c([C@]([H])(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]2([H])OC3=O)c3c([H])c1O[H]

Zagreb

126

37 Flag

Chi 3 C

1.87086

Chi 3 P

9.38984

Chi V 0

12.0403

Chi V 1

6.86517

Chi V 2

5.3676

C Count

Kappa 1

17.8112

Kappa 2

6.71883

Kappa 3

2.80612

Mol Log P

-1.2006000000000012.556400000000001

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

72.293

Chi 3 Ch

Dipole X

-2.67272

Dipole Y

4.95706

Dipole Z

0.80969

Iac Mean

1.54611

In Ch Ikey

BQPRWZCEKZLBHL-UHFFFAOYSA-NYWJXCIXBAKGUKZ-HJJNZUOJSA-N

Is Chiral

Ob Score

14.113021419.39519.3950096519.39501

Suppress

Tcm Name

矮地茶;庭园紫金牛;梧桐叶;大叶落新妇;百两金;二雌云实;野梧桐;落新妇;虎耳草;大花落新妇;云实;有色紫金牛;木盒;紫金牛;岩白菜;厚页岩白菜;吕宋楸毛

Chi V 3 C

0.77245

Chi V 3 P

4.0929

Es Sum D O

12.064

Es Sum T N

E Adj Equ

333.714

E Adj Mag

474.842

Hba Count

Hbd Count

Iac Total

60.2984

Jurs Rasa

0.40425

Jurs Rncg

0.12417

Jurs Rncs

5.40176

Jurs Rpcg

0.20639

Jurs Rpcs

1.79455

Jurs Rpsa

0.59574

Jurs Sasa

464.226

Jurs Tasa

187.666

Jurs Tpsa

276.56

Num Atoms

Num Bonds

Num Rings

Shadow Xy

84.9177

Shadow Xz

38.6559

Shadow Yz

33.1034

Shadow Nu

3.00996

Tcm Name2

TING YUAN ZI JIN NIU;YE WU TONG;DA YE LUO XIN FU;BAI LIANG JIN;ER CI YUN SHI;LUO XIN FU;HU ER CAO;DA HUA LUO XIN FU;YOU SE ZI JIN NIU;MU HE;ZI JIN NIU;YAN BAI CAI;HOU YE YAN BAI CAI;LV SONG QIU MAO

V Adj Equ

238.776

V Adj Mag

282.193

Mol2 Path

/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/矮地茶/Structure/bergenin.mol2

Chi V 3 Ch

Dipole Mag

5.6896

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

49.327

Es Sum Ss O

15.428

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

16.4286

Kappa 2 Am

5.89068

Kappa 3 Am

2.38204

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

1.056

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

-1.446

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-0.897

Es Sum S Ch3

1.218

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-115.462

Jurs Dpsa 3

110.37

Jurs Fnsa 1

0.62436

Jurs Fnsa 2

-1.9788

Jurs Fnsa 3

-0.20454

Jurs Fpsa 1

0.37563

Jurs Fpsa 2

0.53455

Jurs Fpsa 3

0.03321

Jurs Pnsa 1

289.844

Jurs Pnsa 2

-918.609

Jurs Pnsa 3

-94.9523

Jurs Ppsa 1

174.382

Jurs Ppsa 3

15.4178

Jurs Wnsa 1

134.553

Jurs Wnsa 2

-426.443

Jurs Wnsa 3

-44.0794

Jurs Wpsa 1

80.9527

Jurs Wpsa 3

7.15734

Num Pi Bonds

Tcm Name En

Level1 Name

9.化痰止咳平喘药(34-34)

Level2 Name

3.止咳平喘药(11-11)

Admet Psa 2 D

148.168

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

-0.583

Es Sum Ss Nh2

Es Sum Sss Ch

-6.506

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-0.849

Admet Ext Ppb

-12.374

Drug Likeness

0.4220.65

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

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

2.82465

Shadow Xyfrac

0.63443

Shadow Xzfrac

0.7159

Shadow Yzfrac

0.74442

Strain Energy

23.59

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

328.079

Molecular Sasa

468.054

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

12.7485

Shadow Ylength

10.4991

Shadow Zlength

4.23544

Level1 Name En

cough-suppressing and panting-calming medicinal

Level2 Name En

cough-suppressing and panting-calming medicinal

Admet Bbb Level

Isomeric Smiles

COC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OCCOC1=C(C=C2C(=C1O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC2=O)O

Molecular Savol

412.524

Molecule Weight

326.33328.27|328.3

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-2.54679

Admet Solubility

-1.268

Canonical Smiles

COC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OCCOC1=C(C=C2C(=C1O)C3C(C(C(C(O3)CO)O)O)OC2=O)O

Herb Alias Names

477-90-7CuscutinBengeninBergenin [JAN]BergeninumYanbaicaisuMFCD00133120CorylopsinCHEBI:69499

Minimized Energy

4.46

Molecular Weight

246.050328.080

Molecular Volume

239.07

Molecular Weight

328.27328.27 g/mol328.271

Molecule Formula

C14H16O9

Num Macro Chains

Molecular Formula

C13H10O5C14H16O9

Molecular Formula

C14H16O9

Molecular Formula

C13H10O5C14H16O9

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

1295.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

239.09

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-0.288

Admet Ext Hepatotoxic

-3.91255

Admet Unknown Alog P98

Molecular Surface Area

298.34

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

Molecular Polar Surface Area

145.91

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.51

Admet Ext Ppb Applicability#Md

14.045

Fda Maximum Daily Dose (Fdamdd)

0.0070.046

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

18.3464

Admet Ext Ppb Applicability#Mdpvalue

8.5e-05

Molecular Fractional Polar Surface Area

0.489

Admet Ext Hepatotoxic Applicability#Md

11.4489

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.00135

Quantitative Estimate Of Drug Likeness（Qed）

0.4220.650