IngredientID 31772

Retrofractamide C

C20H27NO3

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Herb: 1Ingredient: 1Target: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 31772
Core Entity Id: 38506
Source Entity Count: 1
Preferred Name: Retrofractamide c
Name En: Retrofractamide C
Pubchem Id: 25255091
Smiles Canonical: CC(C)CNC(=O)C=CCCCCC=CC1=CC2=C(C=C1)OCO2
Molecular Formula: C20H27NO3
Molecular Weight: 329.4400
Inchikey: PAXQNYHJDFKFEU-FIFLTTCUSA-N
Inchi: InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7-13,16H,3-6,14-15H2,1-2H3,(H,21,22)/b9-7+,10-8+
Isomeric Smiles: CC(C)CNC(=O)/C=C/CCCC/C=C/C1=CC2=C(C=C1)OCO2
Cas Id
Ob Score
Mol Logp: 4.3173
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 9
Drug Likeness: 0.5420
Polar Surface Area: 47.5600
Molecular Volume: 291.5400
Alogp: 4.7580

Names

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

Name

Retrofractamide C

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Retrofractamide c

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Retrofractamide c

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

长果荜茇

Role

TCM_name

Source

TCMBank

Preferred

Name

CHANG GUO BI BA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Petrofracted Pepper

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2E,8E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,8-dienamide

Role

alias

Source

HERB_v2

Preferred

Name

(2E,8E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,8-dienamide

Role

alias

Source

itcmdb_public

Preferred

Name

(2E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,8-dienamide

Role

alias

Source

HERB_v2

Preferred

Name

(2E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,8-dienamide

Role

alias

Source

itcmdb_public

Preferred

Name

2,8-Nonadienamide, 9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E,8E)-

Role

alias

Source

HERB_v2

Preferred

Name

2,8-Nonadienamide, 9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E,8E)-

Role

alias

Source

itcmdb_public

Preferred

Name

96386-33-3

Role

alias

Source

itcmdb_public

Preferred

Name

96386-33-3

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50479143

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50479143

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:174438

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:174438

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL271630

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL271630

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID101316344

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID101316344

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL22397851

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL22397851

Role

alias

Source

HERB_v2

Preferred

Name

retrofracamide C

Role

preferred

Source

ETCM_v2

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

17.温里药(11-13)

Role

level1_name

Source

TCMBank

Preferred

Name

interior-warming medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

长果荜茇CHANG GUO BI BAPetrofracted Pepper(2E,8E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,8-dienamide(2E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,8-dienamide2,8-Nonadienamide, 9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E,8E)-96386-33-3BDBM50479143CHEBI:174438CHEMBL271630DTXSID101316344SCHEMBL22397851retrofracamide C荜茇(黑胡椒)Black Pepper17.温里药(11-13)interior-warming medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN042132

Npass

NPC152186

Tcmid

18644

Pub Chem

25255091

Tcmbank

TCMBANKIN039162TCMBANKIN043952

Etcm Ingredient

retrofracamide C

Itcmdb Generated

ITX-INGREDIENT-1C996E0F5E01ITX-INGREDIENT-793D63150D25

Attributes

Merged source attributes and domain-specific metadata.

3.57393

1.52905

1.58332

Bic

0.72139

Cic

1.01102

Phi

7.72393

Sic

0.77949

Log D

4.758

Sc 0

Sc 1

Sc 2

Alog P

4.758

Chi 0

17.2005

Chi 1

11.6479

Chi 2

9.90518

In Ch I

InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7-13,16H,3-6,14-15H2,1-2H3,(H,21,22)/b9-7+,10-8+

Mol Wt

329.4400000000001

Pmi X

40.8273

Energy

32.81

Sc 3 C

Sc 3 P

Smiles

C([H])([H])(\C([H])=C([H])\C(=O)N([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])\c1c([H])c([H])c(OC([H])([H])O2)c2c1[H]

Zagreb

112

37 Flag

Chi 3 C

1.23438

Chi 3 P

7.19439

Chi V 0

14.5862

Chi V 1

8.65477

Chi V 2

6.34089

C Count

Kappa 1

20.3136

Kappa 2

11.5838

Kappa 3

8.29714

Mol Log P

4.317300000000003

N Count

O Count

P Count

Sc 3 Ch

S Count

Alog P Mr

98.087

Chi 3 Ch

Dipole X

3.74259

Dipole Y

-9.0818

Dipole Z

-0.04094

Iac Mean

1.36702

In Ch Ikey

PAXQNYHJDFKFEU-FIFLTTCUSA-N

Is Chiral

Tcm Name

长果荜茇

Admet Bbb

0.558

Chi V 3 C

0.68125

Chi V 3 P

3.65227

Es Sum D O

11.491

Es Sum T N

E Adj Equ

291.534

E Adj Mag

369.16

Hba Count

Hbd Count

Iac Total

69.7183

Jurs Rasa

0.82574

Jurs Rncg

0.16721

Jurs Rncs

4.12082

Jurs Rpcg

0.37661

Jurs Rpcs

3.27468

Jurs Rpsa

0.17425

Jurs Sasa

610.726

Jurs Tasa

504.307

Jurs Tpsa

106.419

Num Atoms

Num Bonds

Num Rings

Shadow Xy

101.472

Shadow Xz

75.3192

Shadow Yz

20.0022

Shadow Nu

5.61907

Tcm Name2

CHANG GUO BI BA

V Adj Equ

245.213

V Adj Mag

282.193

Mol2 Path

/TCM_database/2007_3d_all/18659.mol2

Reference

660

Chi V 3 Ch

Dipole Mag

9.8228

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

10.66

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

18.429

Kappa 2 Am

10.0589

Kappa 3 Am

7.03675

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

5.969

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

2.759

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

7.884

Es Sum Dss C

0.006

Es Sum S Ch3

4.168

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

2.873

Es Sum Sss N

Jurs Dpsa 1

-423.302

Jurs Dpsa 3

60.5561

Jurs Fnsa 1

0.84655

Jurs Fnsa 2

-1.59955

Jurs Fnsa 3

-0.08004

Jurs Fpsa 1

0.15344

Jurs Fpsa 2

0.09586

Jurs Fpsa 3

0.01911

Jurs Pnsa 1

517.014

Jurs Pnsa 2

-976.884

Jurs Pnsa 3

-48.8816

Jurs Ppsa 1

93.7122

Jurs Ppsa 3

11.6745

Jurs Wnsa 1

315.754

Jurs Wnsa 2

-596.609

Jurs Wnsa 3

-29.8533

Jurs Wpsa 1

57.2325

Jurs Wpsa 3

7.12994

Num Pi Bonds

Tcm Name En

Petrofracted Pepper

Level1 Name

17.温里药(11-13)

Admet Psa 2 D

47.971

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

5.2

Es Sum Ss Nh2

Es Sum Sss Ch

0.485

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

4.758

Admet Ext Ppb

4.28415

Drug Likeness

0.542

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

6.40964

Shadow Xyfrac

0.63004

Shadow Xzfrac

0.72389

Shadow Yzfrac

0.69786

Strain Energy

24.35

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

329.199

Molecular Sasa

598.155

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

24.1795

Shadow Ylength

6.66078

Shadow Zlength

4.30312

Level1 Name En

interior-warming medicinal

Admet Bbb Level

Isomeric Smiles

CC(C)CNC(=O)/C=C/CCCC/C=C/C1=CC2=C(C=C1)OCO2

Molecular Savol

520.219

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-6.46335

Admet Solubility

-4.717

Canonical Smiles

CC(C)CNC(=O)C=CCCCCC=CC1=CC2=C(C=C1)OCO2

Herb Alias Names

96386-33-3(2E,8E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,8-dienamide(2E,8E)-9-(2H-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,8-dienamide2,8-Nonadienamide, 9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E,8E)-CHEMBL271630SCHEMBL22397851CHEBI:174438DTXSID101316344BDBM50479143

Minimized Energy

8.46

Molecular Weight

329.200

Molecular Volume

291.54

Molecular Weight

329.433

Num Macro Chains

Molecular Formula

C20H27NO3

Molecular Formula

C20H27NO3

Molecular Formula

C20H27NO3

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

70.6393

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-6.049

Admet Ext Hepatotoxic

-5.78357

Admet Unknown Alog P98

Molecular Surface Area

364.68

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

47.56

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.118

Admet Ext Ppb Applicability#Md

13.3301

Fda Maximum Daily Dose (Fdamdd)

0.253

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

15.1942

Admet Ext Ppb Applicability#Mdpvalue

0.001705

Molecular Fractional Polar Surface Area

0.13

Admet Ext Hepatotoxic Applicability#Md

14.339

Admet Ext Cyp2 D6 Applicability#Mdpvalue

1e-06

Admet Ext Hepatotoxic Applicability#Mdpvalue

Quantitative Estimate Of Drug Likeness（Qed）

0.542