IngredientID 3210

Citrusin b

C19H13N3S

Relationship Network

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Herb: 12Ingredient: 1Target: 12Links: 24

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 3210
Core Entity Id: 6754
Source Entity Count: 1
Preferred Name: Citrusin b
Name En
Pubchem Id: 11972318
Smiles Canonical: C1=CC=C2C(=C1)C(=CN2)C3=CSC(=N3)C4=CNC5=CC=CC=C54
Molecular Formula: C19H13N3S
Molecular Weight: 315.4010
Inchikey: XMGKCJUCYBLMBY-ONCYFVLKSA-N
Inchi: InChI=1S/C19H13N3S/c1-3-7-16-12(5-1)14(9-20-16)18-11-23-19(22-18)15-10-21-17-8-4-2-6-13(15)17/h1-11,20-21H
Isomeric Smiles: C1=CC=C2C(=C1)C(=CN2)C3=CSC(=N3)C4=CNC5=CC=CC=C54
Cas Id: 105279-10-5
Ob Score: 11.6458
Mol Logp: -0.6301
Num H Donors: 2
Num H Acceptors: 13
Num Rotatable Bonds: 13
Drug Likeness: 0.1610
Polar Surface Area: 197.0000
Molecular Volume
Alogp

Names

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

Name

3-[4-(1H-Indol-3-Yl)-3H-Thiazol-2-Ylidene]Indole

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Citrusin B_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

3-[4-(1H-Indol-3-Yl)-3H-Thiazol-2-Ylidene]Indole

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

3-[4-(1H-indol-3-yl)-3H-thiazol-2-ylidene]indole

Role

preferred

Source

TCMBank

Preferred

Yes

Name

3-[4-(1H-indol-3-yl)-3H-thiazol-2-ylidene]indole

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

3-[4-(1h-indol-3-yl)-3h-thiazol-2-ylidene]indole

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

3-[4-(1h-indol-3-yl)-3h-thiazol-2-ylidene]indole

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Citrusin B

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Citrusin B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Citrusin B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Citrusin B_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Citrusin B_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Citrusin b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Citrusin b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Citrusin b_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Citrusin b_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(3E)-3-[4-(1H-indol-3-yl)-3H-1,3-thiazol-2-ylidene]indole

Role

alias

Source

TCMBank

Preferred

Name

(3E)-3-[4-(1H-indol-3-yl)-3H-thiazol-2-ylidene]indole

Role

alias

Source

TCMBank

Preferred

Name

105279-10-5

Role

alias

Source

HERB_v2

Preferred

Name

105279-10-5

Role

alias

Source

TCMBank

Preferred

Name

105279-10-5

Role

alias

Source

itcmdb_public

Preferred

Name

2,4-bis(1H-indol-3-yl)thiazole

Role

alias

Source

itcmdb_public

Preferred

Name

2,4-bis(1H-indol-3-yl)thiazole

Role

alias

Source

HERB_v2

Preferred

Name

3-(2-(1H-Indol-3-yl)-1,3-thiazol-4-yl)-1H-indole

Role

alias

Source

TCMBank

Preferred

Name

3-[3-Methoxy-4-[(beta-D-glucopyranosyl)oxy]phenyl]-2-[2,6-dimethoxy-4-[(E)-3-hydroxy-1-propenyl]phenoxy]-1,3-propanediol

Role

alias

Source

TCMBank

Preferred

Name

3-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-1H-indole

Role

alias

Source

itcmdb_public

Preferred

Name

3-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-1H-indole

Role

alias

Source

HERB_v2

Preferred

Name

3-[4-(1H-indol-3-yl)-3H-1,3-thiazol-2-ylidene]indole

Role

alias

Source

TCMBank

Preferred

Name

A2977/0125510

Role

alias

Source

TCMBank

Preferred

Name

AIDS153675

Role

alias

Source

TCMBank

Preferred

Name

AKOS000563531

Role

alias

Source

HERB_v2

Preferred

Name

AKOS000563531

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040763436

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040763436

Role

alias

Source

HERB_v2

Preferred

Name

AP-048/15614121

Role

alias

Source

TCMBank

Preferred

Name

BAS 03014776

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL359073

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL359073

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID701318481

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID701318481

Role

alias

Source

itcmdb_public

Preferred

Name

NCI60_036516

Role

alias

Source

TCMBank

Preferred

Name

NSC701758

Role

alias

Source

HERB_v2

Preferred

Name

NSC701758

Role

alias

Source

TCMBank

Preferred

Name

NSC701758

Role

alias

Source

itcmdb_public

Preferred

Name

PJCNOTRGTINARI-UHFFFAOYSA-N

Role

alias

Source

HERB_v2

Preferred

Name

PJCNOTRGTINARI-UHFFFAOYSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL19059522

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL19059522

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL7641595

Role

alias

Source

TCMBank

Preferred

Name

STK008852

Role

alias

Source

HERB_v2

Preferred

Name

STK008852

Role

alias

Source

itcmdb_public

Preferred

Name

ZINC00103926

Role

alias

Source

TCMBank

Preferred

Name

bis(3-indolyl)thiazole

Role

alias

Source

HERB_v2

Preferred

Name

bis(3-indolyl)thiazole

Role

alias

Source

itcmdb_public

Preferred

Name

citrusin B

Role

alias

Source

TCMBank

Preferred

Name

citrusin B_qt

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

3-[4-(1H-Indol-3-Yl)-3H-Thiazol-2-Ylidene]IndoleCitrusin B_Qt(3E)-3-[4-(1H-indol-3-yl)-3H-1,3-thiazol-2-ylidene]indole(3E)-3-[4-(1H-indol-3-yl)-3H-thiazol-2-ylidene]indole105279-10-52,4-bis(1H-indol-3-yl)thiazole3-(2-(1H-Indol-3-yl)-1,3-thiazol-4-yl)-1H-indole3-[3-Methoxy-4-[(beta-D-glucopyranosyl)oxy]phenyl]-2-[2,6-dimethoxy-4-[(E)-3-hydroxy-1-propenyl]phenoxy]-1,3-propanediol3-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-1H-indole3-[4-(1H-indol-3-yl)-3H-1,3-thiazol-2-ylidene]indoleA2977/0125510AIDS153675AKOS000563531AKOS040763436AP-048/15614121BAS 03014776CHEMBL359073DTXSID701318481NCI60_036516NSC701758PJCNOTRGTINARI-UHFFFAOYSA-NSCHEMBL19059522SCHEMBL7641595STK008852ZINC00103926bis(3-indolyl)thiazole

Cross References

Trusted external identifiers retained for this final record.

Cas

105279-10-5

Herb

HBIN007210HBIN021012HBIN021013

Npass

NPC73143

Tcmid

3776

Tcmsp

MOL009025MOL009839MOL009840MOL013440MOL013441

Sym Map

SMIT10214SMIT10921SMIT10922SMIT14704

Tcm Id

5595

Pub Chem

11972318131752580156594363396206

Tcmbank

TCMBANKIN024968TCMBANKIN027702TCMBANKIN029466

Etcm Ingredient

3-[4-(1H-indol-3-yl)-3H-thiazol-2-ylidene]indoleCitrusin B

Itcmdb Generated

ITX-INGREDIENT-82BA667D8BEEITX-INGREDIENT-8A514641B947

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C19H13N3S/c1-3-7-16-12(5-1)14(9-20-16)18-11-23-19(22-18)15-10-21-17-8-4-2-6-13(15)17/h1-11,20-21HInChI=1S/C27H36O13/c1-35-17-11-15(6-7-16(17)39-27-25(34)24(33)23(32)21(13-30)40-27)22(31)20(12-29)38-26-18(36-2)9-14(5-4-8-28)10-19(26)37-3/h4-7,9-11,20-25,27-34H,8,12-13H2,1-3H3/b5-4+/t20-,21-,22+,23-,24+,25-,27-/m1/s1

Mol Wt

315.401568.5720000000002

Cas Id

105279-10-5

Smiles

C1=CC=C2C(=C1)C(=CN2)C3=CSC(=N3)C4=CNC5=CC=CC=C54COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O)OC)C=CCO

Mol Log P

-0.63009999999999995.439700000000003

Version

v1,v2

In Ch Ikey

PJCNOTRGTINARI-UHFFFAOYSA-NXMGKCJUCYBLMBY-OGVRJPSHSA-N

Ob Score

11.64581811.6458180311.64617.4217.42047517.42047538.1536487768.1536498.154

Suppress

Num Hdonors

Drug Likeness

0.1610.447

Num Hacceptors

132

Isomeric Smiles

C1=CC=C2C(=C1)C(=CN2)C3=CSC(=N3)C4=CNC5=CC=CC=C54COC1=CC(=CC(=C1O[C@H](CO)[C@H](C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)O)OC)/C=C/CO

Molecule Weight

315.42406.47568.63

Canonical Smiles

C1=CC=C2C(=C1)C(=CN2)C3=CSC(=N3)C4=CNC5=CC=CC=C54COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)OC)O)OC)C=CCO

Herb Alias Names

NSC7017583-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-1H-indolebis(3-indolyl)thiazoleCHEMBL359073SCHEMBL19059522PJCNOTRGTINARI-UHFFFAOYSA-N2,4-bis(1H-indol-3-yl)thiazoleSTK008852AKOS000563531NSC-701758

Molecular Weight

315.080568.220

Molecular Weight

568.57

Molecule Formula

C27H36O13

Molecular Formula

C19H13N3SC27H36O13

Molecular Formula

C27H36O13

Molecular Formula

C19H13N3SC27H36O13

Num Rotatable Bonds

132

Link Ingredient Id

10921.0

Fda Maximum Daily Dose (Fdamdd)

0.0050.911

Quantitative Estimate Of Drug Likeness（Qed）

0.1610.447