IngredientID 12263

Bergaptol

C11H6O4

Relationship Network

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

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Herb: 4Ingredient: 1Reference: 1Target: 12Links: 17

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12263
Core Entity Id: 16799
Source Entity Count: 1
Preferred Name: Bergaptol
Name En
Pubchem Id: 5280371
Smiles Canonical: C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O
Molecular Formula: C11H6O4
Molecular Weight: 202.1650
Inchikey: GIJHDGJRTUSBJR-UHFFFAOYSA-N
Inchi: InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H
Isomeric Smiles: C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O
Cas Id: 486-60-2
Ob Score: 24.2210
Mol Logp: 2.2448
Num H Donors: 1
Num H Acceptors: 4
Num Rotatable Bonds: 0
Drug Likeness: 0.5680
Polar Surface Area: 59.6700
Molecular Volume: 137.1900
Alogp: 1.9610

Names

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

Name

Bergaptol

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Bergaptol

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Bergaptol

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Bergaptol

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

bergaptol

Role

preferred

Source

TCMBank

Preferred

Yes

Name

4-Hydroxy-7H-furo[3,2-g]chromen-7-one

Role

alias

Source

HERB_v2

Preferred

Name

4-Hydroxy-7H-furo[3,2-g]chromen-7-one

Role

alias

Source

itcmdb_public

Preferred

Name

4-Hydroxy-7H-furo[3,2-g]chromen-7-one

Role

alias

Source

TCMBank

Preferred

Name

4-Hydroxy-7H-furo[3,2-g]chromen-7-one (ACD/Name 4.0)

Role

alias

Source

TCMBank

Preferred

Name

4-Hydroxy7H-furo[3,2-g][1]benzopyran-7-one

Role

alias

Source

TCMBank

Preferred

Name

4-Hydroxybergapten

Role

alias

Source

itcmdb_public

Preferred

Name

4-Hydroxybergapten

Role

alias

Source

HERB_v2

Preferred

Name

4-Hydroxybergapten

Role

alias

Source

TCMBank

Preferred

Name

4-hydroxy-7-furo[3,2-g][1]benzopyranone

Role

alias

Source

TCMBank

Preferred

Name

4-hydroxy-7-furo[3,2-g]chromenone

Role

alias

Source

TCMBank

Preferred

Name

4-hydroxyfuro[3,2-g]chromen-7-one

Role

alias

Source

HERB_v2

Preferred

Name

4-hydroxyfuro[3,2-g]chromen-7-one

Role

alias

Source

TCMBank

Preferred

Name

4-hydroxyfuro[3,2-g]chromen-7-one

Role

alias

Source

itcmdb_public

Preferred

Name

4-oxidanylfuro[3,2-g]chromen-7-one

Role

alias

Source

TCMBank

Preferred

Name

486-60-2

Role

alias

Source

HERB_v2

Preferred

Name

486-60-2

Role

alias

Source

TCMBank

Preferred

Name

486-60-2

Role

alias

Source

itcmdb_public

Preferred

Name

4CN-2489

Role

alias

Source

TCMBank

Preferred

Name

5-HYDROXY-PSORALIN

Role

alias

Source

TCMBank

Preferred

Name

5-Hydroxy-6,7-furanocoumarin

Role

alias

Source

TCMBank

Preferred

Name

5-Hydroxy-Psoralen

Role

alias

Source

TCMBank

Preferred

Name

5-Hydroxyfuranocoumarin

Role

alias

Source

itcmdb_public

Preferred

Name

5-Hydroxyfuranocoumarin

Role

alias

Source

HERB_v2

Preferred

Name

5-Hydroxyfuranocoumarin

Role

alias

Source

TCMBank

Preferred

Name

5-Hydroxyfurocoumarin

Role

alias

Source

TCMBank

Preferred

Name

5-Hydroxypsoralen

Role

alias

Source

HERB_v2

Preferred

Name

5-Hydroxypsoralen

Role

alias

Source

itcmdb_public

Preferred

Name

5-hydroxy-2H-furo[3,2-g]chromen-2-one

Role

alias

Source

TCMBank

Preferred

Name

5-hydroxyfurano[3,2-g]chromen-2-one

Role

alias

Source

TCMBank

Preferred

Name

7H-Furo(3,2-g)(1)benzopyran-7-one, 4-hydroxy- (8CI)(9CI)

Role

alias

Source

TCMBank

Preferred

Name

7H-Furo[3, 4-hydroxy-

Role

alias

Source

TCMBank

Preferred

Name

7H-Furo[3,2-g][1]benzopyran-7-one, 4-hydroxy-

Role

alias

Source

itcmdb_public

Preferred

Name

7H-Furo[3,2-g][1]benzopyran-7-one, 4-hydroxy-

Role

alias

Source

HERB_v2

Preferred

Name

A827582

Role

alias

Source

TCMBank

Preferred

Name

AC1NQWYH

Role

alias

Source

TCMBank

Preferred

Name

AIDS-031287

Role

alias

Source

TCMBank

Preferred

Name

AJ-55011

Role

alias

Source

TCMBank

Preferred

Name

AK158894

Role

alias

Source

TCMBank

Preferred

Name

AKOS022646985

Role

alias

Source

TCMBank

Preferred

Name

AX8116396

Role

alias

Source

TCMBank

Preferred

Name

BDBM50209569

Role

alias

Source

TCMBank

Preferred

Name

BRD-K36383661-001-01-1

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_002390

Role

alias

Source

TCMBank

Preferred

Name

Bergaptol

Role

alias

Source

TCMBank

Preferred

Name

Bergaptol, analytical standard

Role

alias

Source

TCMBank

Preferred

Name

Bergaptols

Role

alias

Source

TCMBank

Preferred

Name

Bergaptols

Role

alias

Source

itcmdb_public

Preferred

Name

Bergaptols

Role

alias

Source

HERB_v2

Preferred

Name

C00758

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:17377

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL242711

Role

alias

Source

TCMBank

Preferred

Name

CS-M0862

Role

alias

Source

TCMBank

Preferred

Name

D0D5YP

Role

alias

Source

TCMBank

Preferred

Name

DA-05525

Role

alias

Source

TCMBank

Preferred

Name

DTXSID40197564

Role

alias

Source

TCMBank

Preferred

Name

FT-0663072

Role

alias

Source

TCMBank

Preferred

Name

GIJHDGJRTUSBJR-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

HMS2270B20

Role

alias

Source

TCMBank

Preferred

Name

HY-76316

Role

alias

Source

TCMBank

Preferred

Name

KB-47946

Role

alias

Source

TCMBank

Preferred

Name

KS-00000FR1

Role

alias

Source

TCMBank

Preferred

Name

KTC8ANI30F

Role

alias

Source

TCMBank

Preferred

Name

MCULE-9853155031

Role

alias

Source

TCMBank

Preferred

Name

MFCD00210479

Role

alias

Source

TCMBank

Preferred

Name

MLS002472898

Role

alias

Source

TCMBank

Preferred

Name

MolPort-003-665-737

Role

alias

Source

TCMBank

Preferred

Name

NCGC00096026-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00096026-02

Role

alias

Source

TCMBank

Preferred

Name

NCGC00178678-01

Role

alias

Source

TCMBank

Preferred

Name

NSC 341958

Role

alias

Source

TCMBank

Preferred

Name

Psoralin, 5-hydroxy-

Role

alias

Source

TCMBank

Preferred

Name

Psoralin, 5-hydroxy-

Role

alias

Source

itcmdb_public

Preferred

Name

Psoralin, 5-hydroxy-

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL194016

Role

alias

Source

TCMBank

Preferred

Name

SMR001397009

Role

alias

Source

TCMBank

Preferred

Name

SPECTRUM1505137

Role

alias

Source

TCMBank

Preferred

Name

SR-05000002443

Role

alias

Source

TCMBank

Preferred

Name

SR-05000002443-1

Role

alias

Source

TCMBank

Preferred

Name

ST2405834

Role

alias

Source

TCMBank

Preferred

Name

ST50331454

Role

alias

Source

TCMBank

Preferred

Name

ST5331454

Role

alias

Source

TCMBank

Preferred

Name

TRA0019504

Role

alias

Source

TCMBank

Preferred

Name

UNII-KTC8ANI30F

Role

alias

Source

TCMBank

Preferred

Name

W2772

Role

alias

Source

TCMBank

Preferred

Name

ZINC5842977

Role

alias

Source

TCMBank

Preferred

Name

{7H-Furo[3,} {2-g][1]benzopyran-7-one,} 4-hydroxy-

Role

alias

Source

TCMBank

Preferred

Name

bergaptol+V2J2:X2J2:Z2I4J2:T2J2:T2

Role

preferred

Source

TCMBank

Preferred

Yes

Name

羌活

Role

TCM_name

Source

TCMBank

Preferred

Name

宽叶羌活 Notopterygium forbesii; 草本植物羌活 Notopterygium incisum

Role

TCM_name2

Source

TCMBank

Preferred

Name

Rhizoma et Radix Notopterygii

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.发散风寒药(16-16)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-cold-dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Name

QIANG HUO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Incised Notopterygium

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

4-Hydroxy-7H-furo[3,2-g]chromen-7-one4-Hydroxy-7H-furo[3,2-g]chromen-7-one (ACD/Name 4.0)4-Hydroxy7H-furo[3,2-g][1]benzopyran-7-one4-Hydroxybergapten4-hydroxy-7-furo[3,2-g][1]benzopyranone4-hydroxy-7-furo[3,2-g]chromenone4-hydroxyfuro[3,2-g]chromen-7-one4-oxidanylfuro[3,2-g]chromen-7-one486-60-24CN-24895-HYDROXY-PSORALIN5-Hydroxy-6,7-furanocoumarin5-Hydroxy-Psoralen5-Hydroxyfuranocoumarin5-Hydroxyfurocoumarin5-Hydroxypsoralen5-hydroxy-2H-furo[3,2-g]chromen-2-one5-hydroxyfurano[3,2-g]chromen-2-one7H-Furo(3,2-g)(1)benzopyran-7-one, 4-hydroxy- (8CI)(9CI)7H-Furo[3, 4-hydroxy-7H-Furo[3,2-g][1]benzopyran-7-one, 4-hydroxy-A827582AC1NQWYHAIDS-031287AJ-55011AK158894AKOS022646985AX8116396BDBM50209569BRD-K36383661-001-01-1BSPBio_002390Bergaptol, analytical standardBergaptolsC00758CHEBI:17377CHEMBL242711CS-M0862D0D5YPDA-05525DTXSID40197564FT-0663072GIJHDGJRTUSBJR-UHFFFAOYSA-NHMS2270B20HY-76316KB-47946KS-00000FR1KTC8ANI30FMCULE-9853155031MFCD00210479MLS002472898MolPort-003-665-737NCGC00096026-01NCGC00096026-02NCGC00178678-01NSC 341958Psoralin, 5-hydroxy-SCHEMBL194016SMR001397009SPECTRUM1505137SR-05000002443SR-05000002443-1ST2405834ST50331454ST5331454TRA0019504UNII-KTC8ANI30FW2772ZINC5842977{7H-Furo[3,} {2-g][1]benzopyran-7-one,} 4-hydroxy-bergaptol+V2J2:X2J2:Z2I4J2:T2J2:T2羌活宽叶羌活 Notopterygium forbesii; 草本植物羌活 Notopterygium incisumRhizoma et Radix Notopterygii1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersingQIANG HUOIncised Notopterygium

Cross References

Trusted external identifiers retained for this final record.

Cas

486-60-2

Hit

C1174

Herb

HBIN017913

Npass

NPC155882

Tcmid

2310

Tcmsp

MOL005785

Sym Map

SMIT00617

Tcm Id

1029810299

Pub Chem

5280371

Tcmbank

TCMBANKIN035077TCMBANKIN052746TCMBANKIN055231

Etcm Ingredient

Bergaptol

Itcmdb Generated

ITX-INGREDIENT-34678328CC9DITX-INGREDIENT-2A986F87D032ITX-INGREDIENT-77BBD563AD29

Attributes

Merged source attributes and domain-specific metadata.

3.64022

2.29902

2.42233

Bic

0.79394

Cic

0.26666

Phi

1.56229

Sic

0.93174

Log D

1.961

Sc 0

Sc 1

Sc 2

Type

Blood ingredients,Other ingredients

Alog P

1.961

Chi 0

10.4138

Chi 1

7.25402

Chi 2

6.79181

In Ch I

InChI=1S/C11H6O4/c12-10-2-1-6-9(15-10)5-8-7(11(6)13)3-4-14-8/h1-5,13H

Mol Wt

202.165

Pmi X

51.5569

Cas Id

486-60-2

Energy

39.82

Sc 3 C

Sc 3 P

Smiles

C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O

Zagreb

37 Flag

Chi 3 C

1.08662

Chi 3 P

5.97747

Chi V 0

7.5587

Chi V 1

4.38584

Chi V 2

3.22382

C Count

Kappa 1

10.173

Kappa 2

3.78559

Kappa 3

1.64571

Mol Log P

2.244800000000001

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

52.158

Chi 3 Ch

Dipole X

0.29714

Dipole Y

2.24353

Dipole Z

0.00078

Iac Mean

1.46072

In Ch Ikey

GIJHDGJRTUSBJR-UHFFFAOYSA-N

Is Chiral

Ob Score

24.22124.22144224.22144229

Suppress

Tcm Name

羌活

Admet Bbb

-0.491

Chi V 3 C

0.3662

Chi V 3 P

2.32969

Es Sum D O

10.99

Es Sum T N

E Adj Equ

192.054

E Adj Mag

282.193

Hba Count

Hbd Count

Iac Total

30.6751

Jurs Rasa

0.57257

Jurs Rncg

0.28052

Jurs Rncs

11.9028

Jurs Rpcg

0.41038

Jurs Rpcs

4.16301

Jurs Rpsa

0.42742

Jurs Sasa

342.097

Jurs Tasa

195.878

Jurs Tpsa

146.22

Num Atoms

Num Bonds

Num Rings

Shadow Xy

54.8482

Shadow Xz

31.1373

Shadow Yz

19.5967

Shadow Nu

3.31327

Tcm Name2

宽叶羌活 Notopterygium forbesii; 草本植物羌活 Notopterygium incisum

V Adj Equ

137.838

V Adj Mag

172.974

Mol2 Path

/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/羌活/宽叶羌活 Notopterygium forbesii/structure/bergaptol.mol2

Reference

2, 507

Chi V 3 Ch

Dipole Mag

2.26313

Es Sum Aa N

Es Sum Aa O

5.124

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

9.867

Es Sum Ss O

4.944

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

8.4026

Kappa 2 Am

2.78895

Kappa 3 Am

1.12412

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

4.724

Es Sum Aa Nh

Es Sum Aaa C

1.102

Es Sum Aas C

0.894

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

2.802

Es Sum Dss C

-0.452

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-45.5033

Jurs Dpsa 3

51.0805

Jurs Fnsa 1

0.5665

Jurs Fnsa 2

-0.72591

Jurs Fnsa 3

-0.12661

Jurs Fpsa 1

0.43349

Jurs Fpsa 2

0.3068

Jurs Fpsa 3

0.02271

Jurs Pnsa 1

193.8

Jurs Pnsa 2

-248.331

Jurs Pnsa 3

-43.3106

Jurs Ppsa 1

148.297

Jurs Ppsa 3

7.76995

Jurs Wnsa 1

66.2986

Jurs Wnsa 2

-84.9535

Jurs Wnsa 3

-14.8165

Jurs Wpsa 1

50.7321

Jurs Wpsa 3

2.65808

Num Pi Bonds

Tcm Name En

Rhizoma et Radix Notopterygii

Level1 Name

1.解表药(28-28)

Level2 Name

1.发散风寒药(16-16)

Admet Psa 2 D

59.6

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

Es Sum Ss Nh2

Es Sum Sss Ch

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

1.961

Admet Ext Ppb

-3.48013

Drug Likeness

0.568

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

2.61688

Shadow Xyfrac

0.65955

Shadow Xzfrac

0.81286

Shadow Yzfrac

0.78078

Strain Energy

20.82

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

202.027

Molecular Sasa

351.764

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

11.2657

Shadow Ylength

7.38162

Shadow Zlength

3.40018

Level1 Name En

exterior-releasing medicinal

Level2 Name En

wind-cold-dispersing

Admet Bbb Level

Isomeric Smiles

C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O

Molecular Savol

317.539

Molecule Weight

202.17

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-6.30812

Admet Solubility

-3.054

Canonical Smiles

C1=CC(=O)OC2=CC3=C(C=CO3)C(=C21)O

Herb Alias Names

486-60-25-Hydroxypsoralen4-Hydroxy-7H-furo[3,2-g]chromen-7-one5-Hydroxyfuranocoumarin4-HydroxybergaptenPsoralin, 5-hydroxy-4-hydroxyfuro[3,2-g]chromen-7-one7H-Furo[3,2-g][1]benzopyran-7-one, 4-hydroxy-Bergaptols

Minimized Energy

Molecular Weight

202.030

Molecular Volume

137.19

Molecular Weight

202.16

Molecule Formula

C11H6O4

Num Macro Chains

Molecular Formula

C11H6O4

Molecular Formula

C11H6O4

Molecular Formula

C11H6O4

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

101.762

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-2.363

Admet Ext Hepatotoxic

2.68217

Admet Unknown Alog P98

Molecular Surface Area

179.77

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

59.67

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.289

Admet Ext Ppb Applicability#Md

13.3088

Fda Maximum Daily Dose (Fdamdd)

0.271

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

12.5693

Admet Ext Ppb Applicability#Mdpvalue

0.001847

Molecular Fractional Polar Surface Area

0.331

Admet Ext Hepatotoxic Applicability#Md

11.2225

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.00083

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.002982

Quantitative Estimate Of Drug Likeness（Qed）

0.568