IngredientID 29313

Pellitorin

C14H25NO

Relationship Network

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

Click a node to open it in a new tab

Herb: 9Ingredient: 1Target: 7Links: 16

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29313
Core Entity Id: 35768
Source Entity Count: 1
Preferred Name: Pellitorin
Name En
Pubchem Id: 11368078
Smiles Canonical: CCCCCC=CC=CC(=O)NCC(C)C
Molecular Formula: C14H25NO
Molecular Weight: 223.3600
Inchikey: MAGQQZHFHJDIRE-BNFZFUHLSA-N
Inchi: InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8+,11-10+
Isomeric Smiles: CCCCC/C=C/C=C/C(=O)NCC(C)C
Cas Id: 109-26-2
Ob Score: 22.2797
Mol Logp: 3.4513
Num H Donors: 1
Num H Acceptors: 1
Num Rotatable Bonds: 8
Drug Likeness: 0.3810
Polar Surface Area: 29.1000
Molecular Volume: 250.0400
Alogp: 4.4490

Names

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

Name

N-Isobutyl-Decatrans-2-Trans-4-Dienamide

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

N-Isobutyldeca-Trans-2-Trans-4-Dienamide

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

N-Isobutyldeca-trans-2-trans-4-dienamide

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

N-isobutyl-decatrans-2-trans-4-dienamide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

N-isobutyl-decatrans-2-trans-4-dienamide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

N-isobutyl-decatrans-2-trans-4-dienamide

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Pellitorin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pellitorin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pellitorin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Pellitorin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(2E,4E)-N-(2-Methylpropyl)-2,4-decadienamide

Role

alias

Source

HERB_v2

Preferred

Name

(2E,4E)-N-(2-Methylpropyl)-2,4-decadienamide

Role

alias

Source

itcmdb_public

Preferred

Name

(2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide

Role

alias

Source

TCMBank

Preferred

Name

(2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide

Role

alias

Source

HERB_v2

Preferred

Name

(2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide

Role

alias

Source

itcmdb_public

Preferred

Name

(2E,4E)-N-isobutyldeca-2,4-dienamide

Role

alias

Source

TCMBank

Preferred

Name

(2E,4Z)-N-(2-methylpropyl)deca-2,4-dienamide

Role

alias

Source

HERB_v2

Preferred

Name

(2E,4Z)-N-(2-methylpropyl)deca-2,4-dienamide

Role

alias

Source

itcmdb_public

Preferred

Name

(2E,4Z)-N-Isobutyl-2,4-decadienamide

Role

alias

Source

HERB_v2

Preferred

Name

(2E,4Z)-N-Isobutyl-2,4-decadienamide

Role

alias

Source

itcmdb_public

Preferred

Name

(E,E)-2,4-Decadienoic isobutylamide

Role

alias

Source

HERB_v2

Preferred

Name

(E,E)-2,4-Decadienoic isobutylamide

Role

alias

Source

itcmdb_public

Preferred

Name

(E,E)-N-(2-Methylpropyl)-2,4-decadienamide

Role

alias

Source

HERB_v2

Preferred

Name

(E,E)-N-(2-Methylpropyl)-2,4-decadienamide

Role

alias

Source

itcmdb_public

Preferred

Name

(E,E)-N-(2-Methylpropyl)-2,4-decadienamide

Role

alias

Source

TCMBank

Preferred

Name

(E,E)-N-Isobutyl-2,4-decadienamide

Role

alias

Source

TCMBank

Preferred

Name

(E,E)-N-Isobutyl-2,4-decadienamide

Role

alias

Source

itcmdb_public

Preferred

Name

(E,E)-N-Isobutyl-2,4-decadienamide

Role

alias

Source

HERB_v2

Preferred

Name

109-26-2

Role

alias

Source

TCMBank

Preferred

Name

18836-52-7

Role

alias

Source

itcmdb_public

Preferred

Name

18836-52-7

Role

alias

Source

HERB_v2

Preferred

Name

18836-52-7

Role

alias

Source

TCMBank

Preferred

Name

2,4-DECADIENAMIDE, N-ISOBUTYL-, (E,E)-

Role

alias

Source

TCMBank

Preferred

Name

2,4-Decadienamide, N-(2-methylpropyl)-

Role

alias

Source

TCMBank

Preferred

Name

2,4-Decadienamide, N-(2-methylpropyl)-, (2E,4E)-

Role

alias

Source

TCMBank

Preferred

Name

2,4-Decadienamide, N-(2-methylpropyl)-, (E,E)-

Role

alias

Source

TCMBank

Preferred

Name

4-04-00-00636 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

53608-76-7

Role

alias

Source

TCMBank

Preferred

Name

AI3-19560

Role

alias

Source

TCMBank

Preferred

Name

AIDS210374

Role

alias

Source

TCMBank

Preferred

Name

BRN 1725967

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:177860

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:177860

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:69686

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:69686

Role

alias

Source

itcmdb_public

Preferred

Name

LMFA08020162

Role

alias

Source

HERB_v2

Preferred

Name

LMFA08020162

Role

alias

Source

itcmdb_public

Preferred

Name

MAGQQZHFHJDIRE-QNRZBPGKSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

MAGQQZHFHJDIRE-QNRZBPGKSA-N

Role

alias

Source

HERB_v2

Preferred

Name

MEGxp0_000048

Role

alias

Source

TCMBank

Preferred

Name

N-(2-Methylpropyl)-2,4-Decadienamide

Role

alias

Source

TCMBank

Preferred

Name

N-Isobutyl-(E,E)-2,4-Decadienamide

Role

alias

Source

itcmdb_public

Preferred

Name

N-Isobutyl-(E,E)-2,4-Decadienamide

Role

alias

Source

HERB_v2

Preferred

Name

N-Isobutyldeca-trans-2,trans-4-dienamide

Role

alias

Source

itcmdb_public

Preferred

Name

N-Isobutyldeca-trans-2,trans-4-dienamide

Role

alias

Source

HERB_v2

Preferred

Name

N-Isobutyldeca-trans-2-trans-4-dienamide

Role

alias

Source

TCMBank

Preferred

Name

Pellitorine

Role

alias

Source

HERB_v2

Preferred

Name

Pellitorine

Role

alias

Source

TCMBank

Preferred

Name

Pellitorine

Role

alias

Source

itcmdb_public

Preferred

Name

Pellitorine (6CI)

Role

alias

Source

HERB_v2

Preferred

Name

Pellitorine (6CI)

Role

alias

Source

TCMBank

Preferred

Name

Pellitorine (6CI)

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL258216

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL258216

Role

alias

Source

itcmdb_public

Preferred

Name

trans-Pellitorin

Role

alias

Source

HERB_v2

Preferred

Name

trans-Pellitorin

Role

alias

Source

TCMBank

Preferred

Name

trans-Pellitorin

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

N-Isobutyl-Decatrans-2-Trans-4-DienamideN-Isobutyldeca-Trans-2-Trans-4-Dienamide(2E,4E)-N-(2-Methylpropyl)-2,4-decadienamide(2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide(2E,4E)-N-isobutyldeca-2,4-dienamide(2E,4Z)-N-(2-methylpropyl)deca-2,4-dienamide(2E,4Z)-N-Isobutyl-2,4-decadienamide(E,E)-2,4-Decadienoic isobutylamide(E,E)-N-(2-Methylpropyl)-2,4-decadienamide(E,E)-N-Isobutyl-2,4-decadienamide109-26-218836-52-72,4-DECADIENAMIDE, N-ISOBUTYL-, (E,E)-2,4-Decadienamide, N-(2-methylpropyl)-2,4-Decadienamide, N-(2-methylpropyl)-, (2E,4E)-2,4-Decadienamide, N-(2-methylpropyl)-, (E,E)-4-04-00-00636 (Beilstein Handbook Reference)53608-76-7AI3-19560AIDS210374BRN 1725967CHEBI:177860CHEBI:69686LMFA08020162MAGQQZHFHJDIRE-QNRZBPGKSA-NMEGxp0_000048N-(2-Methylpropyl)-2,4-DecadienamideN-Isobutyl-(E,E)-2,4-DecadienamideN-Isobutyldeca-trans-2,trans-4-dienamidePellitorinePellitorine (6CI)SCHEMBL258216trans-Pellitorin

Cross References

Trusted external identifiers retained for this final record.

Cas

109-26-2

Herb

HBIN037033HBIN037034HBIN039092

Npass

NPC195986

Tcmid

11266

Tcmsp

MOL001590MOL001618

Sym Map

SMIT01217SMIT04003SMIT25614

Pub Chem

1136807830092805318516

Tcmbank

TCMBANKIN046676TCMBANKIN060864

Etcm Ingredient

N-Isobutyldeca-trans-2-trans-4-dienamideN-isobutyl-decatrans-2-trans-4-dienamide

Itcmdb Generated

ITX-INGREDIENT-00D57D2BD6EDITX-INGREDIENT-37D08749C684ITX-INGREDIENT-AAB59C84A0C2

Attributes

Merged source attributes and domain-specific metadata.

3.3502

3.38349

3.45492

Bic

0.77516

Cic

0.81971

Phi

11.6843

Sic

0.80342

Log D

4.449

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

4.449

Chi 0

13.64

Chi 1

8.6639

Chi 2

6.69347

In Ch I

InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8+,11-10+InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8-,11-10+

Mol Wt

223.36

Pmi X

18.8714

Energy

0.91

Sc 3 C

Sc 3 P

Smiles

CCCCCC=CC=CC(=O)NCC(C)C

Zagreb

37 Flag

Chi 3 C

0.69692

Chi 3 P

4.03729

Chi V 0

12.2447

Chi V 1

7.24778

Chi V 2

5.08868

C Count

Kappa 1

Kappa 2

13.4321

Kappa 3

Mol Log P

3.451300000000002

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2v2

Alog P Mr

81.375

Chi 3 Ch

Dipole X

4.81832

Dipole Y

2.96236

Dipole Z

-0.03534

Iac Mean

1.1954

In Ch Ikey

MAGQQZHFHJDIRE-BNFZFUHLSA-NMAGQQZHFHJDIRE-QNRZBPGKSA-N

Is Chiral

Ob Score

22.2797339322.27973422.2823.80523.80509923.80509944

Suppress

Admet Bbb

0.745

Chi V 3 C

0.48041

Chi V 3 P

2.60316

Es Sum D O

11.391

Es Sum T N

E Adj Equ

156.739

E Adj Mag

186.117

Hba Count

Hbd Count

Iac Total

56.1842

Jurs Rasa

0.8999

Jurs Rncg

0.23622

Jurs Rncs

2.27333

Jurs Rpcg

0.83776

Jurs Rpcs

7.08201

Jurs Rpsa

0.10009

Jurs Sasa

538.124

Jurs Tasa

484.26

Jurs Tpsa

53.8638

Num Atoms

Num Bonds

Num Rings

Shadow Xy

83.429

Shadow Xz

68.1342

Shadow Yz

18.5054

Shadow Nu

5.08029

V Adj Equ

156.964

V Adj Mag

172.974

Mol2 Path

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

Chi V 3 Ch

Dipole Mag

5.65624

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

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

16.95

Kappa 2 Am

12.408

Kappa 3 Am

13.95

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

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

8.388

Es Sum Dss C

0.153

Es Sum S Ch3

6.417

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

2.916

Es Sum Sss N

Jurs Dpsa 1

-420.259

Jurs Dpsa 3

41.4104

Jurs Fnsa 1

0.89048

Jurs Fnsa 2

-1.18807

Jurs Fnsa 3

-0.0716

Jurs Fpsa 1

0.10951

Jurs Fpsa 2

0.0277

Jurs Fpsa 3

0.00536

Jurs Pnsa 1

479.191

Jurs Pnsa 2

-639.327

Jurs Pnsa 3

-38.5246

Jurs Ppsa 1

58.9324

Jurs Ppsa 3

2.88583

Jurs Wnsa 1

257.864

Jurs Wnsa 2

-344.037

Jurs Wnsa 3

-20.731

Jurs Wpsa 1

31.7129

Jurs Wpsa 3

1.55293

Num Pi Bonds

Admet Psa 2 D

30.111

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

7.209

Es Sum Ss Nh2

Es Sum Sss Ch

0.523

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

4.449

Admet Ext Ppb

-1.78019

Drug Likeness

0.381

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

4.05277

Shadow Xyfrac

0.59283

Shadow Xzfrac

0.72024

Shadow Yzfrac

0.66804

Strain Energy

2.6

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

251.225

Molecular Sasa

535.108

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

21.9223

Shadow Ylength

6.41941

Shadow Zlength

4.31516

Admet Bbb Level

Isomeric Smiles

CCCCC/C=C/C=C/C(=O)NCC(C)CCCCCC/C=C\C=C\C(=O)NCC(C)C

Molecular Savol

458.619

Molecule Weight

209.37223.4

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-2.84603

Admet Solubility

-3.738

Canonical Smiles

CCCCCC=CC=CC(=O)NCC(C)C

Herb Alias Names

(E,E)-2,4-Decadienoic isobutylamide(2E,4Z)-N-(2-methylpropyl)deca-2,4-dienamidetrans-PellitorinPellitorine (6CI)(2E,4Z)-N-Isobutyl-2,4-decadienamideSCHEMBL258216CHEBI:177860MAGQQZHFHJDIRE-QNRZBPGKSA-NLMFA08020162N-Isobutyl-(E,E)-2,4-Decadienamide

Minimized Energy

-1.69

Molecular Weight

209.180223.190

Molecular Volume

250.04

Molecular Weight

223.35223.35 g/mol

Molecule Formula

C14H25NO

Num Macro Chains

Molecular Formula

C13H23NOC14H25NO

Molecular Formula

C14H25NO

Molecular Formula

C14H25NO

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

58.5778

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-5.659

Admet Ext Hepatotoxic

-8.81868

Admet Unknown Alog P98

Molecular Surface Area

322.06

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

29.1

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.109

Admet Ext Ppb Applicability#Md

11.0623

Fda Maximum Daily Dose (Fdamdd)

0.8010.807

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

12.7974

Admet Ext Ppb Applicability#Mdpvalue

0.454359

Molecular Fractional Polar Surface Area

0.09

Admet Ext Hepatotoxic Applicability#Md

11.4261

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.00049

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.001465

Quantitative Estimate Of Drug Likeness（Qed）

0.4950.641