IngredientID 12082

Cytisine

C11H14N2O

Relationship Network

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

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Trial: 3Herb: 12Ingredient: 1Meta-analysis: 6Reference: 3Target: 12Links: 36

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 12082
Core Entity Id: 16597
Source Entity Count: 1
Preferred Name: Cytisine
Name En
Pubchem Id: 10235
Smiles Canonical: O=c1cccc2n1C[C@@H]1CNC[C@H]2C1
Molecular Formula: C11H14N2O
Molecular Weight: 190.2460
Inchikey: ANJTVLIZGCUXLD-BDAKNGLRSA-N
Inchi: InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1
Isomeric Smiles: C1[C@@H]2CNC[C@H]1C3=CC=CC(=O)N3C2
Cas Id: 485-35-8
Ob Score: 69.4000
Mol Logp: 0.5550
Num H Donors: 1
Num H Acceptors: 3
Num Rotatable Bonds: 0
Drug Likeness: 0.6480
Polar Surface Area: 32.3400
Molecular Volume: 155.0300
Alogp: -0.3380

Names

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

Name

Bb_Nc-0046

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

BB_NC-0046

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Bb_Nc-0046

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Bb_nc-0046

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Bb_nc-0046

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cystisine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cystisine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Cytisine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Cytisine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Cytisine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Cytisine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Cytisine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

cystisine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

小叶野决明;苦参;苦圣石;紫藤;毒豆;牧马豆;奥马金雀花;野决明;紫藤子;高山黄华;互生叶野决明;苦豆子;鹰爪豆

Role

TCM_name

Source

TCMBank

Preferred

Name

XIAO YE YE JUE MING;KU SHEN;KU SHEN SHI;ZI TENG;DU DOU;MU MA DOU;AO MA JIN QUE HUA;YE JUE MING;ZI TENG ZI;GAO SHAN HUANG HUA;HU SHENG YE YE JUE MING;KU DOU ZI;YING ZHAO DOU;Ulex europaeus (Fabaceae);

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Thermopsis;Lightyellow Sophora;Lightyellow Sophora Seed;Chinese Wisteria;;Lanceleaf Thermopsis;Osmarien Broom*;Wild Thermopsis;Chinese Wisteria Seed;Alplne Thermopsis;Alternateleaf Thermopsis*;Foxtail-like Sophora;Weaversbroom;

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(+)-Cytisine

Role

alias

Source

itcmdb_public

Preferred

Name

(1R,5S)-3,4,5,6-Tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one

Role

alias

Source

HERB_v2

Preferred

Name

(1R,5S)-3,4,5,6-Tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,5R)-1,2,3,4,5,6-Hexahydro-8h-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

Role

alias

Source

HERB_v2

Preferred

Name

(1S,5R)-1,2,3,4,5,6-Hexahydro-8h-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

Role

alias

Source

itcmdb_public

Preferred

Name

(1S,5R)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one

Role

alias

Source

TCMBank

Preferred

Name

1,2,3,4,5,6-Hexahydro-1,5-methano-pyrido[1,2- a ][1,5]diazocin-8-one

Role

alias

Source

itcmdb_public

Preferred

Name

1,2,3,4,5,6-Hexahydro-1,5-methano-pyrido[1,2- a ][1,5]diazocin-8-one

Role

alias

Source

HERB_v2

Preferred

Name

485-35-8

Role

alias

Source

itcmdb_public

Preferred

Name

485-35-8

Role

alias

Source

HERB_v2

Preferred

Name

485-35-8

Role

alias

Source

TCMBank

Preferred

Name

55821-72-2

Role

alias

Source

HERB_v2

Preferred

Name

55821-72-2

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS023412126

Role

alias

Source

HERB_v2

Preferred

Name

AKOS023412126

Role

alias

Source

itcmdb_public

Preferred

Name

Baptitoxin

Role

alias

Source

HERB_v2

Preferred

Name

Baptitoxin

Role

alias

Source

itcmdb_public

Preferred

Name

Baptitoxine

Role

alias

Source

itcmdb_public

Preferred

Name

Baptitoxine

Role

alias

Source

HERB_v2

Preferred

Name

C10763

Role

alias

Source

TCMBank

Preferred

Name

CYTISINE

Role

alias

Source

HERB_v2

Preferred

Name

Cytisinicline

Role

alias

Source

itcmdb_public

Preferred

Name

Cytisinicline

Role

alias

Source

HERB_v2

Preferred

Name

Cytiton

Role

alias

Source

HERB_v2

Preferred

Name

Cytiton

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID501140305

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID501140305

Role

alias

Source

HERB_v2

Preferred

Name

HMS1569N10

Role

alias

Source

TCMBank

Preferred

Name

LSM-22634

Role

alias

Source

HERB_v2

Preferred

Name

LSM-22634

Role

alias

Source

itcmdb_public

Preferred

Name

Laburnin

Role

alias

Source

HERB_v2

Preferred

Name

Laburnin

Role

alias

Source

itcmdb_public

Preferred

Name

PDSP2_000459

Role

alias

Source

TCMBank

Preferred

Name

Prestwick0_000624

Role

alias

Source

TCMBank

Preferred

Name

Prestwick1_000624

Role

alias

Source

TCMBank

Preferred

Name

Prestwick2_000624

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL12214109

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL12214109

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL13595657

Role

alias

Source

TCMBank

Preferred

Name

SPBio_002807

Role

alias

Source

TCMBank

Preferred

Name

STK080772

Role

alias

Source

TCMBank

Preferred

Name

Sophorine

Role

alias

Source

HERB_v2

Preferred

Name

Sophorine

Role

alias

Source

itcmdb_public

Preferred

Name

Tabex

Role

alias

Source

itcmdb_public

Preferred

Name

Tabex

Role

alias

Source

HERB_v2

Preferred

Name

Ulexine

Role

alias

Source

itcmdb_public

Preferred

Name

Ulexine

Role

alias

Source

HERB_v2

Preferred

Name

cytisine

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Bb_Nc-0046Cystisine小叶野决明;苦参;苦圣石;紫藤;毒豆;牧马豆;奥马金雀花;野决明;紫藤子;高山黄华;互生叶野决明;苦豆子;鹰爪豆XIAO YE YE JUE MING;KU SHEN;KU SHEN SHI;ZI TENG;DU DOU;MU MA DOU;AO MA JIN QUE HUA;YE JUE MING;ZI TENG ZI;GAO SHAN HUANG HUA;HU SHENG YE YE JUE MING;KU DOU ZI;YING ZHAO DOU;Ulex europaeus (Fabaceae);Chinese Thermopsis;Lightyellow Sophora;Lightyellow Sophora Seed;Chinese Wisteria;;Lanceleaf Thermopsis;Osmarien Broom*;Wild Thermopsis;Chinese Wisteria Seed;Alplne Thermopsis;Alternateleaf Thermopsis*;Foxtail-like Sophora;Weaversbroom;(+)-Cytisine(1R,5S)-3,4,5,6-Tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one(1S,5R)-1,2,3,4,5,6-Hexahydro-8h-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one(1S,5R)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one1,2,3,4,5,6-Hexahydro-1,5-methano-pyrido[1,2- a ][1,5]diazocin-8-one485-35-855821-72-2AKOS023412126BaptitoxinBaptitoxineC10763CytisiniclineCytitonDTXSID501140305HMS1569N10LSM-22634LaburninPDSP2_000459Prestwick0_000624Prestwick1_000624Prestwick2_000624SCHEMBL12214109SCHEMBL13595657SPBio_002807STK080772SophorineTabexUlexine

Cross References

Trusted external identifiers retained for this final record.

Cas

485-35-8

Hit

C1276

Herb

HBIN017650HBIN022517HBIN022522

Npass

NPC215241NPC77890

Tcmid

4593

Tcmsp

MOL003682MOL005945

Sym Map

SMIT05715SMIT07630SMIT14879

Tcm Id

1472414725147261472714728147291904619047190481904919050190515207

Pub Chem

1023515497812240744294967087206713952683511

Tcmbank

TCMBANKIN005176TCMBANKIN008199TCMBANKIN048523TCMBANKIN054712

Etcm Ingredient

Cytisine

Itcmdb Generated

ITX-INGREDIENT-450D0D969F5DITX-INGREDIENT-4D601915E6D8

Attributes

Merged source attributes and domain-specific metadata.

3.52164

1.898

1.96856

Bic

0.82902

Cic

0.28571

Phi

1.73757

Sic

0.92495

Log D

-1.017

Sc 0

Sc 1

Sc 2

Type

Other ingredients

Alog P

-0.338

Chi 0

9.5436

Chi 1

6.84333

Chi 2

6.26436.26431

In Ch I

InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m1/s1

Mol Wt

190.246

Pmi X

52.116452.1192

Cas Id

485-35-8

Energy

25.5629.11

Sc 3 C

Sc 3 P

Smiles

C1([H])=C([H])C(=O)N2C([C@@]([H])(C([H])([H])N([H])C3([H])[H])C([H])([H])[C@]3([H])C2([H])[H])=C1[H]C1C2CNCC1C3=CC=CC(=O)N3C2

Zagreb

37 Flag

Chi 3 C

0.87865

Chi 3 P

5.51213

Chi V 0

8.070638.07064

Chi V 1

5.2486

Chi V 2

4.35639

C Count

Kappa 1

9.24218

Kappa 2

3.53875

Kappa 3

1.54687

Mol Log P

0.5549999999999997

N Count

O Count

P Count

Sc 3 Ch

S Count

Version

v1,v2

Alog P Mr

57.003

Chi 3 Ch

Dipole X

-1.715483.53854

Dipole Y

-0.05946-3.09507

Dipole Z

0.236510.23706

Iac Mean

1.47318

In Ch Ikey

ANJTVLIZGCUXLD-BDAKNGLRSA-NANJTVLIZGCUXLD-DTWKUNHWSA-N

Is Chiral

Ob Score

69.469.4000846269.40008570.6138677770.61386870.614

Suppress

Tcm Name

小叶野决明;苦参;苦圣石;紫藤;毒豆;牧马豆;奥马金雀花;野决明;紫藤子;高山黄华;互生叶野决明;苦豆子;鹰爪豆

Chi V 3 C

0.55475

Chi V 3 P

3.38414

Es Sum D O

11.637

Es Sum T N

E Adj Equ

173.925

E Adj Mag

254.084

Hba Count

Hbd Count

Iac Total

41.2492

Jurs Rasa

0.758640.76118

Jurs Rncg

0.31283

Jurs Rncs

8.34768.48445

Jurs Rpcg

0.81443

Jurs Rpcs

6.097917.47486

Jurs Rpsa

0.238810.24135

Jurs Sasa

326.189328.873

Jurs Tasa

248.289249.497

Jurs Tpsa

77.899879.3762

Num Atoms

Num Bonds

Num Rings

Shadow Xy

46.858546.8598

Shadow Xz

33.339833.3466

Shadow Yz

27.14627.1485

Shadow Nu

1.595171.59527

Tcm Name2

XIAO YE YE JUE MING;KU SHEN;KU SHEN SHI;ZI TENG;DU DOU;MU MA DOU;AO MA JIN QUE HUA;YE JUE MING;ZI TENG ZI;GAO SHAN HUANG HUA;HU SHENG YE YE JUE MING;KU DOU ZI;YING ZHAO DOU;Ulex europaeus (Fabaceae);

V Adj Equ

125.845

V Adj Mag

160

Mol2 Path

/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山豆根/Structures/cytisine.mol2/TCM_database/2003_3d_all/1882.mol2

Reference

4, 6, 593, 658, 5507

Chi V 3 Ch

Dipole Mag

3.546573.54697

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

8.23748

Kappa 2 Am

2.95308

Kappa 3 Am

1.23459

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

5.635

Es Sum Dss C

1.389

Es Sum S Ch3

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

3.431

Es Sum Sss N

1.957

Jurs Dpsa 1

-107.635-111.714

Jurs Dpsa 3

27.636728.0005

Jurs Fnsa 1

0.663640.67124

Jurs Fnsa 2

-0.66978-0.67745

Jurs Fnsa 3

-0.07558-0.07645

Jurs Fpsa 1

0.328750.33635

Jurs Fpsa 2

0.097790.10005

Jurs Fpsa 3

0.008270.00956

Jurs Pnsa 1

218.254218.951

Jurs Pnsa 2

-220.271-220.975

Jurs Pnsa 3

-24.8555-24.9369

Jurs Ppsa 1

107.238110.619

Jurs Ppsa 3

2.69983.14495

Jurs Wnsa 1

71.419471.7777

Jurs Wnsa 2

-72.0794-72.4411

Jurs Wnsa 3

-8.13415-8.17431

Jurs Wpsa 1

34.979736.3796

Jurs Wpsa 3

0.880641.03429

Num Pi Bonds

Tcm Name En

Admet Psa 2 D

33.463

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

4.242

Es Sum Ss Nh2

Es Sum Sss Ch

1.206

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

-0.338

Admet Ext Ppb

-5.14131

Drug Likeness

0.648

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

1.999061.99915

Shadow Xyfrac

0.73664

Shadow Xzfrac

0.63718

Shadow Yzfrac

0.68078

Strain Energy

13.6514.83

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

190.111

Molecular Sasa

363.469

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

9.136249.13687

Shadow Ylength

6.962156.96244

Shadow Zlength

5.727055.72783

Admet Bbb Level

Isomeric Smiles

C1[C@@H]2CNC[C@H]1C3=CC=CC(=O)N3C2C1[C@H]2CNC[C@@H]1C3=CC=CC(=O)N3C2

Molecular Savol

317.714

Molecule Weight

190.27

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

-5.55129

Admet Solubility

-1.183

Canonical Smiles

C1C2CNCC1C3=CC=CC(=O)N3C2

Herb Alias Names

(+)-Cytisine55821-72-2(-)-Cytisine(1S,5R)-1,2,3,4,5,6-Hexahydro-8h-1,5-methanopyrido[1,2-a][1,5]diazocin-8-oneSCHEMBL12214109(1R,5S)-3,4,5,6-Tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-oneDTXSID501140305LSM-226341,2,3,4,5,6-Hexahydro-1,5-methano-pyrido[1,2- a ][1,5]diazocin-8-oneAKOS023412126

Minimized Energy

11.9114.28

Molecular Weight

190.110

Molecular Volume

155.03156.75

Molecular Weight

190.24190.24 g/mol190.242

Molecule Formula

C11H14N2O

Num Macro Chains

Molecular Formula

C11H14N2O

Molecular Formula

C11H14N2O

Molecular Formula

C11H14N2O

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Link Ingredient Id

7630.0

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

53.703

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-0.873

Admet Ext Hepatotoxic

-2.17378

Admet Unknown Alog P98

Molecular Surface Area

185.4

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

32.34

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.147

Admet Ext Ppb Applicability#Md

11.6279

Fda Maximum Daily Dose (Fdamdd)

0.963

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

11.7136

Admet Ext Ppb Applicability#Mdpvalue

0.199544

Molecular Fractional Polar Surface Area

0.174

Admet Ext Hepatotoxic Applicability#Md

9.49389

Admet Ext Cyp2 D6 Applicability#Mdpvalue

0.005411

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.233814

Quantitative Estimate Of Drug Likeness（Qed）

0.648