IngredientID 21544

Histamine

C5H9N3

Relationship Network

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

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Trial: 2Herb: 12Ingredient: 1Meta-analysis: 10Target: 12Links: 36

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 21544
Core Entity Id: 27132
Source Entity Count: 1
Preferred Name: Histamine
Name En
Pubchem Id: 774
Smiles Canonical: C1=C(NC=N1)CCN
Molecular Formula: C5H9N3
Molecular Weight: 111.1480
Inchikey: NTYJJOPFIAHURM-UHFFFAOYSA-N
Inchi: InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
Isomeric Smiles: C1=C(NC=N1)CCN
Cas Id: 51-45-6
Ob Score: 44.1040
Mol Logp: -0.0891
Num H Donors: 2
Num H Acceptors: 2
Num Rotatable Bonds: 2
Drug Likeness: 0.5600
Polar Surface Area: 54.7000
Molecular Volume: 90.5500
Alogp: -0.8510

Names

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

Name

Histamine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Histamine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Histamine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

histamine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

.beta.-Imidazolyl-4-ethylamine

Role

alias

Source

TCMBank

Preferred

Name

1H-Imidazole-4-ethanamine

Role

alias

Source

TCMBank

Preferred

Name

1H-Imidazole-4-ethanamine

Role

alias

Source

itcmdb_public

Preferred

Name

1H-Imidazole-4-ethanamine

Role

alias

Source

HERB_v2

Preferred

Name

2-(1H-imidazol-4-yl)ethanamine

Role

alias

Source

TCMBank

Preferred

Name

2-(1H-imidazol-4-yl)ethanaminium

Role

alias

Source

TCMBank

Preferred

Name

2-(1H-imidazol-5-yl)ethanamine

Role

alias

Source

TCMBank

Preferred

Name

2-(1H-imidazol-5-yl)ethanamine

Role

alias

Source

HERB_v2

Preferred

Name

2-(1H-imidazol-5-yl)ethanamine

Role

alias

Source

itcmdb_public

Preferred

Name

2-(1H-imidazol-5-yl)ethylammonium

Role

alias

Source

TCMBank

Preferred

Name

2-(1H-imidazol-5-yl)ethylazanium

Role

alias

Source

TCMBank

Preferred

Name

2-(3H-imidazol-4-yl)ethanamine

Role

alias

Source

TCMBank

Preferred

Name

2-(3H-imidazol-4-yl)ethylamine

Role

alias

Source

TCMBank

Preferred

Name

2-(4-Imidazolyl)ethylamine

Role

alias

Source

itcmdb_public

Preferred

Name

2-(4-Imidazolyl)ethylamine

Role

alias

Source

HERB_v2

Preferred

Name

2-(4-Imidazolyl)ethylamine

Role

alias

Source

TCMBank

Preferred

Name

2-Imidazol-4-ylethylamine

Role

alias

Source

TCMBank

Preferred

Name

3bu1

Role

alias

Source

TCMBank

Preferred

Name

3rxh

Role

alias

Source

TCMBank

Preferred

Name

4-(2-Aminoethyl)-1H-imidazole

Role

alias

Source

TCMBank

Preferred

Name

4-Imidazoleethylamine

Role

alias

Source

TCMBank

Preferred

Name

5-(2-Aminioethyl)-1H-imidazole

Role

alias

Source

TCMBank

Preferred

Name

5-Imidazoleethylamine

Role

alias

Source

TCMBank

Preferred

Name

5-Imidazoleethylamine

Role

alias

Source

itcmdb_public

Preferred

Name

5-Imidazoleethylamine

Role

alias

Source

HERB_v2

Preferred

Name

51-45-6

Role

alias

Source

TCMBank

Preferred

Name

51-45-6

Role

alias

Source

itcmdb_public

Preferred

Name

51-45-6

Role

alias

Source

HERB_v2

Preferred

Name

53290_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

A828600

Role

alias

Source

TCMBank

Preferred

Name

AIDS020252

Role

alias

Source

TCMBank

Preferred

Name

BCBcMAP01_000250

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_001117

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_002124

Role

alias

Source

TCMBank

Preferred

Name

Bio1_000487

Role

alias

Source

TCMBank

Preferred

Name

Bio1_000976

Role

alias

Source

TCMBank

Preferred

Name

Bio1_001465

Role

alias

Source

TCMBank

Preferred

Name

Bio2_000389

Role

alias

Source

TCMBank

Preferred

Name

Bio2_000869

Role

alias

Source

TCMBank

Preferred

Name

C00388

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 6535

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:18295

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:58432

Role

alias

Source

TCMBank

Preferred

Name

CJ-15872

Role

alias

Source

TCMBank

Preferred

Name

DivK1c_000308

Role

alias

Source

TCMBank

Preferred

Name

EINECS 200-100-6

Role

alias

Source

TCMBank

Preferred

Name

Eramin

Role

alias

Source

TCMBank

Preferred

Name

Eramin

Role

alias

Source

HERB_v2

Preferred

Name

Eramin

Role

alias

Source

itcmdb_public

Preferred

Name

Ergamine

Role

alias

Source

TCMBank

Preferred

Name

Ergamine

Role

alias

Source

HERB_v2

Preferred

Name

Ergamine

Role

alias

Source

itcmdb_public

Preferred

Name

Ergotidine

Role

alias

Source

TCMBank

Preferred

Name

Ergotidine

Role

alias

Source

itcmdb_public

Preferred

Name

Ergotidine

Role

alias

Source

HERB_v2

Preferred

Name

Ethylamine, 2-imidazol-4-yl-

Role

alias

Source

TCMBank

Preferred

Name

FT-0669215

Role

alias

Source

TCMBank

Preferred

Name

Free histamine

Role

alias

Source

TCMBank

Preferred

Name

H7125_SIGMA

Role

alias

Source

TCMBank

Preferred

Name

HISTAMINE

Role

alias

Source

TCMBank

Preferred

Name

HSDB 3338

Role

alias

Source

TCMBank

Preferred

Name

HSM

Role

alias

Source

TCMBank

Preferred

Name

Histamine Base

Role

alias

Source

TCMBank

Preferred

Name

Histamine [USAN]

Role

alias

Source

TCMBank

Preferred

Name

Histamine, Free Base

Role

alias

Source

TCMBank

Preferred

Name

Histamium

Role

alias

Source

TCMBank

Preferred

Name

IDI1_000308

Role

alias

Source

TCMBank

Preferred

Name

IDI1_002144

Role

alias

Source

TCMBank

Preferred

Name

Imidazole, 4-(2-aminoethyl)-

Role

alias

Source

TCMBank

Preferred

Name

Imidazole-4-ethylamine

Role

alias

Source

TCMBank

Preferred

Name

Istamina [Italian]

Role

alias

Source

TCMBank

Preferred

Name

KBio1_000308

Role

alias

Source

TCMBank

Preferred

Name

KBio2_000457

Role

alias

Source

TCMBank

Preferred

Name

KBio2_001325

Role

alias

Source

TCMBank

Preferred

Name

KBio2_003025

Role

alias

Source

TCMBank

Preferred

Name

KBio2_003893

Role

alias

Source

TCMBank

Preferred

Name

KBio2_005593

Role

alias

Source

TCMBank

Preferred

Name

KBio2_006461

Role

alias

Source

TCMBank

Preferred

Name

KBio3_000853

Role

alias

Source

TCMBank

Preferred

Name

KBio3_000854

Role

alias

Source

TCMBank

Preferred

Name

KBio3_001344

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_000457

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_001580

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_000457

Role

alias

Source

TCMBank

Preferred

Name

KBioSS_001325

Role

alias

Source

TCMBank

Preferred

Name

L-histamine

Role

alias

Source

TCMBank

Preferred

Name

Lopac-H-7250

Role

alias

Source

TCMBank

Preferred

Name

Lopac0_000595

Role

alias

Source

TCMBank

Preferred

Name

MLS000069447

Role

alias

Source

TCMBank

Preferred

Name

NCGC00015513-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00093371-03

Role

alias

Source

TCMBank

Preferred

Name

NCGC00093371-04

Role

alias

Source

TCMBank

Preferred

Name

NINDS_000308

Role

alias

Source

TCMBank

Preferred

Name

NSC33792

Role

alias

Source

TCMBank

Preferred

Name

SDCCGMLS-0066601.P001

Role

alias

Source

TCMBank

Preferred

Name

SMP1_000151

Role

alias

Source

TCMBank

Preferred

Name

SMR000059091

Role

alias

Source

TCMBank

Preferred

Name

SPBio_000729

Role

alias

Source

TCMBank

Preferred

Name

ST073926

Role

alias

Source

TCMBank

Preferred

Name

Spectrum2_000665

Role

alias

Source

TCMBank

Preferred

Name

Spectrum3_000452

Role

alias

Source

TCMBank

Preferred

Name

Spectrum4_000960

Role

alias

Source

TCMBank

Preferred

Name

Spectrum5_000796

Role

alias

Source

TCMBank

Preferred

Name

Spectrum_000845

Role

alias

Source

TCMBank

Preferred

Name

Theramine

Role

alias

Source

TCMBank

Preferred

Name

Theramine

Role

alias

Source

itcmdb_public

Preferred

Name

Theramine

Role

alias

Source

HERB_v2

Preferred

Name

WLN: T5M CNJ D2Z

Role

alias

Source

TCMBank

Preferred

Name

ZERO/004089

Role

alias

Source

TCMBank

Preferred

Name

beta-Aminoethylglyoxaline

Role

alias

Source

TCMBank

Preferred

Name

beta-Aminoethylimidazole

Role

alias

Source

TCMBank

Preferred

Name

beta-aminothethylglyoxaline

Role

alias

Source

TCMBank

Preferred

Name

histaminium

Role

alias

Source

TCMBank

Preferred

Name

histaminium cation

Role

alias

Source

TCMBank

Preferred

Name

nchembio714-comp1

Role

alias

Source

TCMBank

Preferred

Name

peremin

Role

alias

Source

TCMBank

Preferred

Name

莼;三消草;棉花;野杜仲;麦角菌;鲤鱼;商陆;博彩;鳗鲡鱼;茄页;异株荨麻;白屈菜;蜈蚣;瓶子草;茄叶;香蕉;蜂毒

Role

TCM_name

Source

TCMBank

Preferred

Name

CHUN; Drosera sp; MIAN HUA; YE DU ZHONG; MAI JIAO; LI YU; SHANG LU; BO CAI; MAN LI YU; QIE YE; YI ZHU QIAN MA; BAI QU CAI; WU GONG; Sarracenia sp; QIE YE;XIANG JIAO; FENG DU; SAN XIAO CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Apisin; Carp; Centipede; Common Banana; Common Watershield; Dioecious NettIe; Ergot; Garden EggpIant Leaf ; Garden Eggplant Leaf; Greater CeIandine ; Indian Pokeweed; Japanese Eel;Largeflower Euonymus; Levant Cotton ; Spinish; White Clover

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

.beta.-Imidazolyl-4-ethylamine1H-Imidazole-4-ethanamine2-(1H-imidazol-4-yl)ethanamine2-(1H-imidazol-4-yl)ethanaminium2-(1H-imidazol-5-yl)ethanamine2-(1H-imidazol-5-yl)ethylammonium2-(1H-imidazol-5-yl)ethylazanium2-(3H-imidazol-4-yl)ethanamine2-(3H-imidazol-4-yl)ethylamine2-(4-Imidazolyl)ethylamine2-Imidazol-4-ylethylamine3bu13rxh4-(2-Aminoethyl)-1H-imidazole4-Imidazoleethylamine5-(2-Aminioethyl)-1H-imidazole5-Imidazoleethylamine51-45-653290_FLUKAA828600AIDS020252BCBcMAP01_000250BSPBio_001117BSPBio_002124Bio1_000487Bio1_000976Bio1_001465Bio2_000389Bio2_000869C00388CCRIS 6535CHEBI:18295CHEBI:58432CJ-15872DivK1c_000308EINECS 200-100-6EraminErgamineErgotidineEthylamine, 2-imidazol-4-yl-FT-0669215Free histamineH7125_SIGMAHSDB 3338HSMHistamine BaseHistamine [USAN]Histamine, Free BaseHistamiumIDI1_000308IDI1_002144Imidazole, 4-(2-aminoethyl)-Imidazole-4-ethylamineIstamina [Italian]KBio1_000308KBio2_000457KBio2_001325KBio2_003025KBio2_003893KBio2_005593KBio2_006461KBio3_000853KBio3_000854KBio3_001344KBioGR_000457KBioGR_001580KBioSS_000457KBioSS_001325L-histamineLopac-H-7250Lopac0_000595MLS000069447NCGC00015513-01NCGC00093371-03NCGC00093371-04NINDS_000308NSC33792SDCCGMLS-0066601.P001SMP1_000151SMR000059091SPBio_000729ST073926Spectrum2_000665Spectrum3_000452Spectrum4_000960Spectrum5_000796Spectrum_000845TheramineWLN: T5M CNJ D2ZZERO/004089beta-Aminoethylglyoxalinebeta-Aminoethylimidazolebeta-aminothethylglyoxalinehistaminiumhistaminium cationnchembio714-comp1peremin莼;三消草;棉花;野杜仲;麦角菌;鲤鱼;商陆;博彩;鳗鲡鱼;茄页;异株荨麻;白屈菜;蜈蚣;瓶子草;茄叶;香蕉;蜂毒CHUN; Drosera sp; MIAN HUA; YE DU ZHONG; MAI JIAO; LI YU; SHANG LU; BO CAI; MAN LI YU; QIE YE; YI ZHU QIAN MA; BAI QU CAI; WU GONG; Sarracenia sp; QIE YE;XIANG JIAO; FENG DU; SAN XIAO CAOApisin; Carp; Centipede; Common Banana; Common Watershield; Dioecious NettIe; Ergot; Garden EggpIant Leaf ; Garden Eggplant Leaf; Greater CeIandine ; Indian Pokeweed; Japanese Eel;Largeflower Euonymus; Levant Cotton ; Spinish; White Clover

Cross References

Trusted external identifiers retained for this final record.

Cas

51-45-6

Hit

C0125

Herb

HBIN029438

Npass

NPC111132

Tcmid

9567

Tcmsp

MOL001464

Sym Map

SMIT00108

Tcm Id

3708

Pub Chem

774

Tcmbank

TCMBANKIN006943TCMBANKIN052139

Itcmdb Generated

ITX-INGREDIENT-18494C2EE01D

Attributes

Merged source attributes and domain-specific metadata.

2.5

2.40117

2.52875

Bic

0.73695

Cic

0.5

Phi

1.63977

Sic

0.83333

Log D

-1.647

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

-0.851

Chi 0

5.81999

Chi 1

3.93185

Chi 2

2.93915

In Ch I

InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)

Mol Wt

111.148

Pmi X

8.52344

Cas Id

51-45-6

Energy

24.11

Sc 3 C

Sc 3 P

Smiles

C1=C(NC=N1)CCN

Zagreb

Chi 3 C

0.20412

Chi 3 P

2.17166

Chi V 0

4.59347

Chi V 1

2.60555

Chi V 2

1.61552

Kappa 1

6.125

Kappa 2

3.11111

Kappa 3

1.79999

Mol Log P

-0.08910000000000007

Sc 3 Ch

Version

v1,v2

Alog P Mr

31.912

Chi 3 Ch

Dipole X

2.12713

Dipole Y

0.69643

Dipole Z

-0.00067

Iac Mean

1.44664

In Ch Ikey

NTYJJOPFIAHURM-UHFFFAOYSA-N

Is Chiral

Ob Score

44.10444.10420544.10420519

Suppress

Tcm Name

莼;三消草;棉花;野杜仲;麦角菌;鲤鱼;商陆;博彩;鳗鲡鱼;茄页;异株荨麻;白屈菜;蜈蚣;瓶子草;茄叶;香蕉;蜂毒

Admet Bbb

-1.253

Chi V 3 C

0.10206

Chi V 3 P

0.96852

Es Sum D O

Es Sum T N

E Adj Equ

54.8575

E Adj Mag

75.0586

Hba Count

Hbd Count

Iac Total

24.593

Jurs Rasa

0.59427

Jurs Rncg

0.39332

Jurs Rncs

22.883

Jurs Rpcg

0.55318

Jurs Rpcs

25.7865

Jurs Rpsa

0.40572

Jurs Sasa

259.297

Jurs Tasa

154.094

Jurs Tpsa

105.203

Num Atoms

Num Bonds

Num Rings

Shadow Xy

33.7295

Shadow Xz

24.4362

Shadow Yz

14.0882

Shadow Nu

2.65988

Tcm Name2

CHUN; Drosera sp; MIAN HUA; YE DU ZHONG; MAI JIAO; LI YU; SHANG LU; BO CAI; MAN LI YU; QIE YE; YI ZHU QIAN MA; BAI QU CAI; WU GONG; Sarracenia sp; QIE YE;XIANG JIAO; FENG DU; SAN XIAO CAO

V Adj Equ

51.9218

V Adj Mag

Mol2 Path

/TCM_database/2003_3d_all/3865.mol2

Reference

6, 658, 5508

Chi V 3 Ch

Dipole Mag

2.23824

Es Sum Aa N

3.829

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

5.30946

Kappa 2 Am

2.47071

Kappa 3 Am

1.32549

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

3.442

Es Sum Aa Nh

2.946

Es Sum Aaa C

Es Sum Aas C

1.104

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

Es Sum S Ch3

Es Sum S Nh2

5.271

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

Jurs Dpsa 1

-73.805

Jurs Dpsa 3

36.3389

Jurs Fnsa 1

0.64231

Jurs Fnsa 2

-0.53905

Jurs Fnsa 3

-0.1204

Jurs Fpsa 1

0.35768

Jurs Fpsa 2

0.04682

Jurs Fpsa 3

0.01975

Jurs Pnsa 1

166.551

Jurs Pnsa 2

-139.773

Jurs Pnsa 3

-31.2175

Jurs Ppsa 1

92.7461

Jurs Ppsa 3

5.12141

Jurs Wnsa 1

43.1862

Jurs Wnsa 2

-36.2427

Jurs Wnsa 3

-8.0946

Jurs Wpsa 1

24.0488

Jurs Wpsa 3

1.32796

Num Pi Bonds

Tcm Name En

Admet Psa 2 D

52.856

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

1.571

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

-0.851

Admet Ext Ppb

-14.6969

Drug Likeness

0.56

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

1.60132

Shadow Xyfrac

0.684

Shadow Xzfrac

0.79468

Shadow Yzfrac

0.75992

Strain Energy

7.86

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

111.08

Molecular Sasa

289.187

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

9.04379

Shadow Ylength

5.45254

Shadow Zlength

3.40006

Admet Bbb Level

Isomeric Smiles

C1=C(NC=N1)CCN

Molecular Savol

251.297

Molecule Weight

111.17

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

0.408962

Admet Solubility

0.454

Canonical Smiles

C1=C(NC=N1)CCN

Herb Alias Names

51-45-62-(1H-imidazol-5-yl)ethanamine1H-Imidazole-4-ethanamineErgamineErgotidine2-(4-Imidazolyl)ethylamine5-ImidazoleethylamineEraminTheramine

Minimized Energy

16.25

Molecular Volume

90.55

Molecular Weight

111.15

Molecule Formula

C5H9N3

Num Macro Chains

Molecular Formula

C5H9N3

Molecular Formula

C5H9N3

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

104.729

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-0.402

Admet Ext Hepatotoxic

-3.53644

Admet Unknown Alog P98

Molecular Surface Area

134.72

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

54.7

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.362

Admet Ext Ppb Applicability#Md

11.7722

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

15.2167

Admet Ext Ppb Applicability#Mdpvalue

0.152404

Molecular Fractional Polar Surface Area

0.406

Admet Ext Hepatotoxic Applicability#Md

8.26969

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.000001

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.800486