IngredientID 30062

Piperanine

C17H21NO3

Relationship Network

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

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Herb: 6Ingredient: 1Target: 3Links: 9

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30062
Core Entity Id: 36599
Source Entity Count: 1
Preferred Name: Piperanine
Name En
Pubchem Id: 5320618
Smiles Canonical: O=C(/C=C/CCc1ccc2c(c1)OCO2)N1CCCCC1
Molecular Formula: C17H21NO3
Molecular Weight: 287.3590
Inchikey: QHWOFMXDKFORMO-XVNBXDOJSA-N
Inchi: InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2/b7-3+
Isomeric Smiles: C1CCN(CC1)C(=O)/C=C/CCC2=CC3=C(C=C2)OCO3
Cas Id: 65937-41-9
Ob Score: 25.3790
Mol Logp: 2.9166
Num H Donors: 0
Num H Acceptors: 3
Num Rotatable Bonds: 4
Drug Likeness: 0.7990
Polar Surface Area: 38.7600
Molecular Volume: 243.5200
Alogp: 3.3090

Names

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

Name

Piperanine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Piperanine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Piperanine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Piperanine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

piperanine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

荜茇(黑胡椒)

Role

TCM_name

Source

TCMBank

Preferred

Name

Black Pepper

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)pent-2-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

(E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)pent-2-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

(E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-yl-pent-2-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

(E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one

Role

alias

Source

itcmdb_public

Preferred

Name

(E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one

Role

alias

Source

HERB_v2

Preferred

Name

(E)-5-(1,3-benzodioxol-5-yl)-1-piperidino-pent-2-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

(E)-5-(benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)pent-2-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

1-[5-(1,3-Benzodioxol-5-yl)-1-oxo-2-pentenyl]piperidine

Role

alias

Source

TCMBank

Preferred

Name

1-[5-(3,4-Methylenedioxyphenyl)-2-pentenoyl]piperidine

Role

alias

Source

TCMBank

Preferred

Name

2-Penten-1-one, 5-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-, (2E)-

Role

alias

Source

TCMBank

Preferred

Name

23512-46-1

Role

alias

Source

HERB_v2

Preferred

Name

23512-46-1

Role

alias

Source

TCMBank

Preferred

Name

23512-46-1

Role

alias

Source

itcmdb_public

Preferred

Name

4,5-Dihydroxypiperine

Role

alias

Source

itcmdb_public

Preferred

Name

4,5-Dihydroxypiperine

Role

alias

Source

HERB_v2

Preferred

Name

4,5-Dihydroxypiperine

Role

alias

Source

TCMBank

Preferred

Name

5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)pent-2-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

5-(1,3-benzodioxol-5-yl)-1-piperidino-pent-2-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

5-(3,4-Methylenedioxyphenyl)-2-pentenoic acid piperidide

Role

alias

Source

TCMBank

Preferred

Name

5-(Benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)pent-2-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

65937-41-9

Role

alias

Source

TCMBank

Preferred

Name

AC1NSZOK

Role

alias

Source

TCMBank

Preferred

Name

AC1Q5K4G

Role

alias

Source

TCMBank

Preferred

Name

ACon1_000146

Role

alias

Source

TCMBank

Preferred

Name

AK585636

Role

alias

Source

TCMBank

Preferred

Name

AKOS030555239

Role

alias

Source

TCMBank

Preferred

Name

BDBM50415870

Role

alias

Source

TCMBank

Preferred

Name

BRD-K72444591-001-01-1

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL256218

Role

alias

Source

TCMBank

Preferred

Name

Da,b-Dihydropiperine

Role

alias

Source

itcmdb_public

Preferred

Name

Da,b-Dihydropiperine

Role

alias

Source

HERB_v2

Preferred

Name

Da,b-Dihydropiperine

Role

alias

Source

TCMBank

Preferred

Name

Dalpha,Beta-Dihydropiperine

Role

alias

Source

itcmdb_public

Preferred

Name

Dalpha,Beta-Dihydropiperine

Role

alias

Source

HERB_v2

Preferred

Name

Dalpha,Beta-Dihydropiperine

Role

alias

Source

TCMBank

Preferred

Name

Delata-Alpha,Beta-Dihydropiperine

Role

alias

Source

TCMBank

Preferred

Name

HMS2270O08

Role

alias

Source

TCMBank

Preferred

Name

MCULE-5426651801

Role

alias

Source

TCMBank

Preferred

Name

MEGxp0_000204

Role

alias

Source

TCMBank

Preferred

Name

MLS002473216

Role

alias

Source

TCMBank

Preferred

Name

MolPort-001-740-383

Role

alias

Source

TCMBank

Preferred

Name

NCGC00180838-01

Role

alias

Source

TCMBank

Preferred

Name

NCGC00180838-02!(E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one

Role

alias

Source

TCMBank

Preferred

Name

NP-000505

Role

alias

Source

TCMBank

Preferred

Name

NSC-125180

Role

alias

Source

HERB_v2

Preferred

Name

NSC-125180

Role

alias

Source

itcmdb_public

Preferred

Name

NSC125180

Role

alias

Source

TCMBank

Preferred

Name

Piperanin

Role

alias

Source

itcmdb_public

Preferred

Name

Piperanin

Role

alias

Source

HERB_v2

Preferred

Name

Piperanin

Role

alias

Source

TCMBank

Preferred

Name

Piperanine, >=95% (LC/MS-ELSD)

Role

alias

Source

TCMBank

Preferred

Name

Piperidine, 1-(5-(1,3-benzodioxol-5-yl)-1-oxo-2-pentenyl)-, (E)-

Role

alias

Source

itcmdb_public

Preferred

Name

Piperidine, 1-(5-(1,3-benzodioxol-5-yl)-1-oxo-2-pentenyl)-, (E)-

Role

alias

Source

HERB_v2

Preferred

Name

Piperidine, 1-[(2E)-5-(1,3-benzodioxol-5-yl)-1-oxo-2-pentenyl]-

Role

alias

Source

TCMBank

Preferred

Name

Piperidine, 1-[5-(1,3-benzodioxol-5-yl)-1-oxo-2-pentenyl]-, (E)-

Role

alias

Source

TCMBank

Preferred

Name

Piperidine, 1-[5-[3,4-(methylenedioxy)phenyl]-2-pentenoyl]-, (E)-

Role

alias

Source

TCMBank

Preferred

Name

QHWOFMXDKFORMO-XVNBXDOJSA-N

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL15159492

Role

alias

Source

TCMBank

Preferred

Name

SMR001397304

Role

alias

Source

TCMBank

Preferred

Name

ZINC1714287

Role

alias

Source

TCMBank

Preferred

Name

b-Hydropiperylpiperidine

Role

alias

Source

itcmdb_public

Preferred

Name

b-Hydropiperylpiperidine

Role

alias

Source

HERB_v2

Preferred

Name

b-Hydropiperylpiperidine

Role

alias

Source

TCMBank

Preferred

Name

piperanine

Role

alias

Source

TCMBank

Preferred

Name

trans-5-(3,4-methylenedioxyphenyl)-2-pentenoic acid piperidide

Role

alias

Source

TCMBank

Preferred

Name

17.温里药(11-13)

Role

level1_name

Source

TCMBank

Preferred

Name

interior-warming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

瘤突胡椒;胡椒

Role

TCM_name

Source

TCMBank

Preferred

Name

LIU TU HU JIAO;HU JIAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Tuberculate Pepper*;BIack Pepper

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

荜茇(黑胡椒)Black Pepper(2E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)pent-2-en-1-one(E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)pent-2-en-1-one(E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-yl-pent-2-en-1-one(E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one(E)-5-(1,3-benzodioxol-5-yl)-1-piperidino-pent-2-en-1-one(E)-5-(benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)pent-2-en-1-one1-[5-(1,3-Benzodioxol-5-yl)-1-oxo-2-pentenyl]piperidine1-[5-(3,4-Methylenedioxyphenyl)-2-pentenoyl]piperidine2-Penten-1-one, 5-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-, (2E)-23512-46-14,5-Dihydroxypiperine5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)pent-2-en-1-one5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one5-(1,3-benzodioxol-5-yl)-1-piperidino-pent-2-en-1-one5-(3,4-Methylenedioxyphenyl)-2-pentenoic acid piperidide5-(Benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)pent-2-en-1-one65937-41-9AC1NSZOKAC1Q5K4GACon1_000146AK585636AKOS030555239BDBM50415870BRD-K72444591-001-01-1CHEMBL256218Da,b-DihydropiperineDalpha,Beta-DihydropiperineDelata-Alpha,Beta-DihydropiperineHMS2270O08MCULE-5426651801MEGxp0_000204MLS002473216MolPort-001-740-383NCGC00180838-01NCGC00180838-02!(E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-oneNP-000505NSC-125180NSC125180PiperaninPiperanine, >=95% (LC/MS-ELSD)Piperidine, 1-(5-(1,3-benzodioxol-5-yl)-1-oxo-2-pentenyl)-, (E)-Piperidine, 1-[(2E)-5-(1,3-benzodioxol-5-yl)-1-oxo-2-pentenyl]-Piperidine, 1-[5-(1,3-benzodioxol-5-yl)-1-oxo-2-pentenyl]-, (E)-Piperidine, 1-[5-[3,4-(methylenedioxy)phenyl]-2-pentenoyl]-, (E)-QHWOFMXDKFORMO-XVNBXDOJSA-NSCHEMBL15159492SMR001397304ZINC1714287b-Hydropiperylpiperidinetrans-5-(3,4-methylenedioxyphenyl)-2-pentenoic acid piperidide17.温里药(11-13)interior-warming medicinal瘤突胡椒;胡椒LIU TU HU JIAO;HU JIAOTuberculate Pepper*;BIack Pepper

Cross References

Trusted external identifiers retained for this final record.

Cas

65937-41-9

Herb

HBIN040056

Npass

NPC252107

Tcmid

17425

Tcmsp

MOL002861

Sym Map

SMIT05032SMIT17243

Tcm Id

159931602816152169941711

Pub Chem

5320618

Tcmbank

TCMBANKIN037120TCMBANKIN054056

Etcm Ingredient

Piperanine

Itcmdb Generated

ITX-INGREDIENT-E4829ABF1FCEITX-INGREDIENT-725440AC698C

Attributes

Merged source attributes and domain-specific metadata.

3.36804

1.41845

1.48104

Bic

0.7006

Cic

1.02427

Phi

4.67807

Sic

0.7668

Log D

3.309

Sc 0

Sc 1

Sc 2

Alog P

3.309

Chi 0

14.4934

Chi 1

10.3265

Chi 2

8.78997

In Ch I

InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2/b7-3+

Mol Wt

287.359

Pmi X

51.8651

Cas Id

65937-41-9

Energy

32.48

Sc 3 C

Sc 3 P

Smiles

C1([H])([H])Oc(c([H])c([H])c(C([H])([H])C([H])([H])\C([H])=C([H])\C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c3[H])c3O1

Zagreb

106

37 Flag

Chi 3 C

0.93982

Chi 3 P

7.37468

Chi V 0

12.2156

Chi V 1

7.66763

Chi V 2

5.5146

C Count

Kappa 1

15.879

Kappa 2

8.02222

Kappa 3

4.48753

Mol Log P

2.916600000000002

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

81.86

Chi 3 Ch

Dipole X

5.37649

Dipole Y

0.40004

Dipole Z

-0.065

Iac Mean

1.42849

In Ch Ikey

QHWOFMXDKFORMO-XVNBXDOJSA-N

Is Chiral

Ob Score

25.37925.37932125.37932107

Suppress

Tcm Name

荜茇(黑胡椒)

Admet Bbb

0.259

Chi V 3 C

0.40021

Chi V 3 P

3.96482

Es Sum D O

11.965

Es Sum T N

E Adj Equ

269.87

E Adj Mag

354.413

Hba Count

Hbd Count

Iac Total

59.9969

Jurs Rasa

0.80668

Jurs Rncg

0.19503

Jurs Rncs

4.76466

Jurs Rpcg

0.37041

Jurs Rpcs

3.39969

Jurs Rpsa

0.19331

Jurs Sasa

498.813

Jurs Tasa

402.383

Jurs Tpsa

96.4304

Num Atoms

Num Bonds

Num Rings

Shadow Xy

83.7547

Shadow Xz

55.6725

Shadow Yz

21.0023

Shadow Nu

4.4741

Tcm Name2

LIU TU HU JIAO;HU JIAO

V Adj Equ

212.785

V Adj Mag

254.084

Mol2 Path

/TCM_database/17.温里药(11-13)/荜茇(黑胡椒)/structure/piperanine.mol2

Reference

6, 4753, 4935, 5102

Chi V 3 Ch

Dipole Mag

5.39174

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

Es Sum Ss O

10.653

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

14.2941

Kappa 2 Am

6.87272

Kappa 3 Am

3.71246

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

6.01

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

2.837

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

3.694

Es Sum Dss C

0.153

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

1.945

Jurs Dpsa 1

-247.626

Jurs Dpsa 3

48.9933

Jurs Fnsa 1

0.74821

Jurs Fnsa 2

-1.21212

Jurs Fnsa 3

-0.07331

Jurs Fpsa 1

0.25178

Jurs Fpsa 2

0.16167

Jurs Fpsa 3

0.02491

Jurs Pnsa 1

373.219

Jurs Pnsa 2

-604.618

Jurs Pnsa 3

-36.5656

Jurs Ppsa 1

125.594

Jurs Ppsa 3

12.4277

Jurs Wnsa 1

186.167

Jurs Wnsa 2

-301.591

Jurs Wnsa 3

-18.2394

Jurs Wpsa 1

62.6477

Jurs Wpsa 3

6.19912

Num Pi Bonds

Tcm Name En

Black Pepper

Level1 Name

17.温里药(11-13)

Admet Psa 2 D

38.513

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

7.407

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

3.309

Admet Ext Ppb

3.23353

Drug Likeness

0.799

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

4.76807

Shadow Xyfrac

0.64354

Shadow Xzfrac

0.7746

Shadow Yzfrac

0.722

Strain Energy

21.91

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

287.152

Molecular Sasa

515.487

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

17.9322

Shadow Ylength

7.25767

Shadow Zlength

4.00799

Level1 Name En

interior-warming medicinal

Admet Bbb Level

Isomeric Smiles

C1CCN(CC1)C(=O)/C=C/CCC2=CC3=C(C=C2)OCO3

Molecular Savol

449.584

Molecule Weight

287.39

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-2.95913

Admet Solubility

-4.146

Canonical Smiles

C1CCN(CC1)C(=O)C=CCCC2=CC3=C(C=C2)OCO3

Herb Alias Names

23512-46-1Piperanin4,5-Dihydroxypiperine(E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-oneDa,b-Dihydropiperineb-HydropiperylpiperidineDalpha,Beta-DihydropiperinePiperidine, 1-(5-(1,3-benzodioxol-5-yl)-1-oxo-2-pentenyl)-, (E)-NSC-125180

Minimized Energy

10.57

Molecular Weight

287.150

Molecular Volume

243.52

Molecular Weight

287.354

Num Macro Chains

Molecular Formula

C17H21NO3

Molecular Formula

C17H21NO3

Molecular Formula

C17H21NO3

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

5032.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

50.6771

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.77

Admet Ext Hepatotoxic

-3.07554

Admet Unknown Alog P98

Molecular Surface Area

297.83

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

38.76

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.098

Admet Ext Ppb Applicability#Md

12.9936

Fda Maximum Daily Dose (Fdamdd)

0.548

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

15.0751

Admet Ext Ppb Applicability#Mdpvalue

0.005734

Molecular Fractional Polar Surface Area

0.13

Admet Ext Hepatotoxic Applicability#Md

12.1151

Admet Ext Cyp2 D6 Applicability#Mdpvalue

2e-06

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.0001

Quantitative Estimate Of Drug Likeness（Qed）

0.799