IngredientID 16763

Deoxypeganin

C11H12N2

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Herb: 5Ingredient: 1Target: 4Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 16763
Core Entity Id: 21802
Source Entity Count: 1
Preferred Name: Deoxypeganin
Name En
Pubchem Id: 442894
Smiles Canonical: C1CC2=NC3=CC=CC=C3CN2C1
Molecular Formula: C11H12N2
Molecular Weight: 172.2310
Inchikey: WUFQLZTXIWKION-UHFFFAOYSA-N
Inchi: InChI=1S/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2
Isomeric Smiles: C1CC2=NC3=CC=CC=C3CN2C1
Cas Id
Ob Score: 18.4170
Mol Logp: 2.3260
Num H Donors: 0
Num H Acceptors: 2
Num Rotatable Bonds: 0
Drug Likeness: 0.5860
Polar Surface Area: 15.6000
Molecular Volume: 145.4300
Alogp: 1.4250

Names

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

Name

Deoxypeganin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Deoxypeganin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Deoxypeganin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Deoxypeganin

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

1,2,3,9-Tetrahydro-pyrrolo[2,1-b]quinazoline

Role

alias

Source

TCMBank

Preferred

Name

1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline

Role

alias

Source

itcmdb_public

Preferred

Name

1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline

Role

alias

Source

HERB_v2

Preferred

Name

3-Deoxypeganine

Role

alias

Source

TCMBank

Preferred

Name

3-Deoxyvasicine

Role

alias

Source

HERB_v2

Preferred

Name

3-Deoxyvasicine

Role

alias

Source

TCMBank

Preferred

Name

3-Deoxyvasicine

Role

alias

Source

itcmdb_public

Preferred

Name

4,5-dihydropyrrolidino[2,1-b]quinazoline

Role

alias

Source

TCMBank

Preferred

Name

495-59-0

Role

alias

Source

itcmdb_public

Preferred

Name

495-59-0

Role

alias

Source

TCMBank

Preferred

Name

495-59-0

Role

alias

Source

HERB_v2

Preferred

Name

61939-05-7 (hydrochloride)

Role

alias

Source

TCMBank

Preferred

Name

A3P6YTL6RH

Role

alias

Source

itcmdb_public

Preferred

Name

A3P6YTL6RH

Role

alias

Source

HERB_v2

Preferred

Name

AB00830873-04

Role

alias

Source

TCMBank

Preferred

Name

AB00830873-05

Role

alias

Source

TCMBank

Preferred

Name

AC1L9DLE

Role

alias

Source

TCMBank

Preferred

Name

AKOS000591523

Role

alias

Source

TCMBank

Preferred

Name

ALBB-021365

Role

alias

Source

TCMBank

Preferred

Name

Alcoholism therapy, HF Arzneimittelforschung

Role

alias

Source

TCMBank

Preferred

Name

BAS 00867603

Role

alias

Source

TCMBank

Preferred

Name

BBL010599

Role

alias

Source

TCMBank

Preferred

Name

BB_NC-0767

Role

alias

Source

TCMBank

Preferred

Name

BDBM50289102

Role

alias

Source

TCMBank

Preferred

Name

BRD-K13819402-003-02-9

Role

alias

Source

TCMBank

Preferred

Name

BSPBio_002715

Role

alias

Source

TCMBank

Preferred

Name

C10656

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:4428

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL355821

Role

alias

Source

TCMBank

Preferred

Name

D0T5AW

Role

alias

Source

TCMBank

Preferred

Name

DEOXYLINARINE

Role

alias

Source

itcmdb_public

Preferred

Name

DEOXYLINARINE

Role

alias

Source

HERB_v2

Preferred

Name

DEOXYVASICINE

Role

alias

Source

HERB_v2

Preferred

Name

DEOXYVASICINE

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID40197807

Role

alias

Source

TCMBank

Preferred

Name

Deoxypeganin

Role

alias

Source

TCMBank

Preferred

Name

Deoxypeganine

Role

alias

Source

TCMBank

Preferred

Name

Deoxypeganine

Role

alias

Source

itcmdb_public

Preferred

Name

Deoxypeganine

Role

alias

Source

HERB_v2

Preferred

Name

Desoxypeganine

Role

alias

Source

HERB_v2

Preferred

Name

Desoxypeganine

Role

alias

Source

TCMBank

Preferred

Name

Desoxypeganine

Role

alias

Source

itcmdb_public

Preferred

Name

Desoxypeganine, HF Arzneimittelforschung

Role

alias

Source

TCMBank

Preferred

Name

EN300-186641

Role

alias

Source

TCMBank

Preferred

Name

FCH834788

Role

alias

Source

TCMBank

Preferred

Name

HMS1672N18

Role

alias

Source

TCMBank

Preferred

Name

KBio3_002215

Role

alias

Source

TCMBank

Preferred

Name

KBioGR_002479

Role

alias

Source

TCMBank

Preferred

Name

MCULE-1061961665

Role

alias

Source

TCMBank

Preferred

Name

MolPort-001-949-689

Role

alias

Source

TCMBank

Preferred

Name

PEGENE

Role

alias

Source

HERB_v2

Preferred

Name

PEGENE

Role

alias

Source

itcmdb_public

Preferred

Name

Pyrrolo(2,1-b)quinazoline, 1,2,3,9-tetrahydro-

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL3387188

Role

alias

Source

TCMBank

Preferred

Name

SDCCGMLS-0066767.P001

Role

alias

Source

TCMBank

Preferred

Name

SPBio_001620

Role

alias

Source

TCMBank

Preferred

Name

SR-01000783332

Role

alias

Source

TCMBank

Preferred

Name

SR-01000783332-4

Role

alias

Source

TCMBank

Preferred

Name

ST092796

Role

alias

Source

TCMBank

Preferred

Name

STK801663

Role

alias

Source

TCMBank

Preferred

Name

STOCK1N-10458

Role

alias

Source

TCMBank

Preferred

Name

Spectrum2_001690

Role

alias

Source

TCMBank

Preferred

Name

Spectrum3_001158

Role

alias

Source

TCMBank

Preferred

Name

Spectrum4_001977

Role

alias

Source

TCMBank

Preferred

Name

Spectrum5_000927

Role

alias

Source

TCMBank

Preferred

Name

ZINC00265524

Role

alias

Source

TCMBank

Preferred

Name

ZINC265524

Role

alias

Source

TCMBank

Preferred

Name

ZX-AN036960

Role

alias

Source

TCMBank

Preferred

Name

pyrrolo[2,1-b]quinazoline, 1,2,3,9-tetrahydro-, hydrochloride

Role

alias

Source

TCMBank

Preferred

Name

骆驼蓬

Role

TCM_name

Source

TCMBank

Preferred

Name

LUO TUO PENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Peganum

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

1,2,3,9-Tetrahydro-pyrrolo[2,1-b]quinazoline1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline3-Deoxypeganine3-Deoxyvasicine4,5-dihydropyrrolidino[2,1-b]quinazoline495-59-061939-05-7 (hydrochloride)A3P6YTL6RHAB00830873-04AB00830873-05AC1L9DLEAKOS000591523ALBB-021365Alcoholism therapy, HF ArzneimittelforschungBAS 00867603BBL010599BB_NC-0767BDBM50289102BRD-K13819402-003-02-9BSPBio_002715C10656CHEBI:4428CHEMBL355821D0T5AWDEOXYLINARINEDEOXYVASICINEDTXSID40197807DeoxypeganineDesoxypeganineDesoxypeganine, HF ArzneimittelforschungEN300-186641FCH834788HMS1672N18KBio3_002215KBioGR_002479MCULE-1061961665MolPort-001-949-689PEGENEPyrrolo(2,1-b)quinazoline, 1,2,3,9-tetrahydro-SCHEMBL3387188SDCCGMLS-0066767.P001SPBio_001620SR-01000783332SR-01000783332-4ST092796STK801663STOCK1N-10458Spectrum2_001690Spectrum3_001158Spectrum4_001977Spectrum5_000927ZINC00265524ZINC265524ZX-AN036960pyrrolo[2,1-b]quinazoline, 1,2,3,9-tetrahydro-, hydrochloride骆驼蓬LUO TUO PENGCommon Peganum

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN023388HBIN023389

Npass

NPC164802

Tcmid

5200

Tcmsp

MOL008211

Sym Map

SMIT09528SMIT15003

Pub Chem

442894

Tcmbank

TCMBANKIN058591TCMBANKIN050983

Etcm Ingredient

Deoxypeganine

Itcmdb Generated

ITX-INGREDIENT-21525D1A3244ITX-INGREDIENT-FCBDA2C0085B

Attributes

Merged source attributes and domain-specific metadata.

3.39274

2.04638

2.11105

Bic

0.79868

Cic

0.30769

Phi

1.41955

Sic

0.91684

Log D

1.417

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

1.425

Chi 0

8.67336

Chi 1

6.43265

Chi 2

5.72708

In Ch I

InChI=1S/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2

Mol Wt

172.2309999999999

Pmi X

29.2711

Energy

37.88

Sc 3 C

Sc 3 P

Smiles

C1CC2=NC3=CC=CC=C3CN2C1

Zagreb

Chi 3 C

0.66666

Chi 3 P

5.09399

Chi V 0

7.53225

Chi V 1

4.83773

Chi V 2

3.68185

Kappa 1

8.31999

Kappa 2

3.29251

Kappa 3

1.42687

Mol Log P

2.326000000000001

Sc 3 Ch

Version

v1,v2

Alog P Mr

52.44

Chi 3 Ch

Dipole X

-0.17118

Dipole Y

-0.71608

Dipole Z

0.05233

Iac Mean

1.32092

In Ch Ikey

WUFQLZTXIWKION-UHFFFAOYSA-N

Is Chiral

Ob Score

18.41718.41704718.41704715

Suppress

Tcm Name

骆驼蓬

Admet Bbb

0.054

Chi V 3 C

0.34912

Chi V 3 P

2.79577

Es Sum D O

Es Sum T N

E Adj Equ

156.25

E Adj Mag

226.477

Hba Count

Hbd Count

Iac Total

33.0231

Jurs Rasa

0.93938

Jurs Rncg

0.34271

Jurs Rncs

0.37479

Jurs Rpcg

0.445

Jurs Rpcs

3.22442

Jurs Rpsa

0.06061

Jurs Sasa

321.132

Jurs Tasa

301.666

Jurs Tpsa

19.4659

Num Atoms

Num Bonds

Num Rings

Shadow Xy

49.7553

Shadow Xz

30.5355

Shadow Yz

18.1364

Shadow Nu

2.66268

Tcm Name2

LUO TUO PENG

V Adj Equ

114.009

V Adj Mag

147.207

Mol2 Path

/TCM_database/2003_3d_all/2181.mol2

Reference

6, 658

Chi V 3 Ch

Dipole Mag

0.7381

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

4.649

Es Sum S Oh

Es Sum Ss O

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

7.12792

Kappa 2 Am

2.58901

Kappa 3 Am

1.05286

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

8.439

Es Sum Aa Nh

Es Sum Aaa C

Es Sum Aas C

2.545

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

1.29

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

2.391

Jurs Dpsa 1

-72.3602

Jurs Dpsa 3

15.4634

Jurs Fnsa 1

0.61266

Jurs Fnsa 2

-0.46198

Jurs Fnsa 3

-0.04106

Jurs Fpsa 1

0.38733

Jurs Fpsa 2

0.07458

Jurs Fpsa 3

0.0071

Jurs Pnsa 1

196.746

Jurs Pnsa 2

-148.356

Jurs Pnsa 3

-13.1829

Jurs Ppsa 1

124.386

Jurs Ppsa 3

2.28054

Jurs Wnsa 1

63.1815

Jurs Wnsa 2

-47.6418

Jurs Wnsa 3

-4.23346

Jurs Wpsa 1

39.9443

Jurs Wpsa 3

0.73235

Num Pi Bonds

Tcm Name En

Common Peganum

Admet Psa 2 D

14.675

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

4.683

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

1.425

Admet Ext Ppb

-0.80323

Drug Likeness

0.586

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

2.12377

Shadow Xyfrac

0.7518

Shadow Xzfrac

0.7548

Shadow Yzfrac

0.72968

Strain Energy

15.82

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

172.1

Molecular Sasa

356.905

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

10.3787

Shadow Ylength

6.37661

Shadow Zlength

3.89784

Admet Bbb Level

Isomeric Smiles

C1CC2=NC3=CC=CC=C3CN2C1

Molecular Savol

312.654

Molecule Weight

172.25

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-4.74697

Admet Solubility

-2.66

Canonical Smiles

C1CC2=NC3=CC=CC=C3CN2C1

Herb Alias Names

DeoxypeganineDesoxypeganine3-Deoxyvasicine495-59-01,2,3,9-tetrahydropyrrolo[2,1-b]quinazolineA3P6YTL6RHDEOXYLINARINEDEOXYVASICINEPEGENE

Minimized Energy

22.06

Molecular Weight

172.100

Molecular Volume

145.43

Molecular Weight

172.23 g/mol

Molecule Formula

C11H12N2

Num Macro Chains

Molecular Formula

C11H12N2

Molecular Formula

C11H12N2

Molecular Formula

C11H12N2

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

20.967

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-1.887

Admet Ext Hepatotoxic

-6.98145

Admet Unknown Alog P98

Molecular Surface Area

174.31

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

15.6

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.058

Admet Ext Ppb Applicability#Md

10.099

Fda Maximum Daily Dose (Fdamdd)

0.299

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

11.6318

Admet Ext Ppb Applicability#Mdpvalue

0.879526

Molecular Fractional Polar Surface Area

0.089

Admet Ext Hepatotoxic Applicability#Md

10.3508

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.006409

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.039602

Quantitative Estimate Of Drug Likeness（Qed）

0.586