IngredientID 15166

Coptisine

C19H14NO4+

Relationship Network

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Herb: 12Ingredient: 1Reference: 2Target: 12Links: 26

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15166
Core Entity Id: 20023
Source Entity Count: 1
Preferred Name: Coptisine
Name En
Pubchem Id: 72322
Smiles Canonical: c12c(OC([H])([H])O1)c([H])c3c(C([H])([H])C([H])([H])N(C([H])=C(C([H])=C(OC([H])([H])O4)C4=C5[H])C5=C6[H])=C36)c2[H]
Molecular Formula: C19H14NO4+
Molecular Weight: 320.3240
Inchikey: XYHOBCMEDLZUMP-UHFFFAOYSA-N
Inchi: InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1
Isomeric Smiles: C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6
Cas Id: 3486-66-6
Ob Score: 30.6719
Mol Logp: 2.8078
Num H Donors: 0
Num H Acceptors: 4
Num Rotatable Bonds: 0
Drug Likeness: 0.5970
Polar Surface Area: 44.0000
Molecular Volume: 197.0000
Alogp: 2.0000

Names

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

Name

Coptisine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Coptisine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Coptisine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Coptisine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

coptisine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

黄芩

Role

TCM_name

Source

TCMBank

Preferred

Name

Scutellaria baicalensis

Role

TCM_name_en

Source

TCMBank

Preferred

Name

0GCL71VN14

Role

alias

Source

HERB_v2

Preferred

Name

0GCL71VN14

Role

alias

Source

TCMBank

Preferred

Name

0GCL71VN14

Role

alias

Source

itcmdb_public

Preferred

Name

1198398-71-8

Role

alias

Source

HERB_v2

Preferred

Name

1198398-71-8

Role

alias

Source

TCMBank

Preferred

Name

1198398-71-8

Role

alias

Source

itcmdb_public

Preferred

Name

3486-66-6

Role

alias

Source

HERB_v2

Preferred

Name

3486-66-6

Role

alias

Source

TCMBank

Preferred

Name

3486-66-6

Role

alias

Source

itcmdb_public

Preferred

Name

348C666

Role

alias

Source

TCMBank

Preferred

Name

6,7-Dihydro[1,3]dioxolo[4,5-G][1,3]dioxolo[7,8]isoquino[3,2-A]isoquinolin-5-Ium

Role

alias

Source

TCMBank

Preferred

Name

6020-18-4 (chloride)

Role

alias

Source

TCMBank

Preferred

Name

7,8,13,13a-Tetradehydro-2,3-9,10-bis(methylenedioxy)berbinium

Role

alias

Source

TCMBank

Preferred

Name

AC1L2HUS

Role

alias

Source

TCMBank

Preferred

Name

AC1Q701I

Role

alias

Source

TCMBank

Preferred

Name

AK198733

Role

alias

Source

TCMBank

Preferred

Name

AKOS015903291

Role

alias

Source

TCMBank

Preferred

Name

BDBM50030257

Role

alias

Source

TCMBank

Preferred

Name

Bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizinium,6,7-dihydro-

Role

alias

Source

TCMBank

Preferred

Name

C16938

Role

alias

Source

TCMBank

Preferred

Name

C19H14NO4

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:67862

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:67862

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:67862

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL362071

Role

alias

Source

TCMBank

Preferred

Name

Coptisin

Role

alias

Source

TCMBank

Preferred

Name

Coptisin

Role

alias

Source

HERB_v2

Preferred

Name

Coptisin

Role

alias

Source

itcmdb_public

Preferred

Name

Coptisine

Role

alias

Source

TCMBank

Preferred

Name

Coptisine sulfate

Role

alias

Source

HERB_v2

Preferred

Name

Coptisine sulfate

Role

alias

Source

TCMBank

Preferred

Name

Coptisine sulfate

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID10188404

Role

alias

Source

TCMBank

Preferred

Name

FT-0645075

Role

alias

Source

TCMBank

Preferred

Name

FT-0689356

Role

alias

Source

TCMBank

Preferred

Name

HSDB 8323

Role

alias

Source

TCMBank

Preferred

Name

HY-N0430

Role

alias

Source

TCMBank

Preferred

Name

I14-18844

Role

alias

Source

TCMBank

Preferred

Name

KPT

Role

alias

Source

TCMBank

Preferred

Name

LS-44700

Role

alias

Source

TCMBank

Preferred

Name

MEGxp0_001731

Role

alias

Source

TCMBank

Preferred

Name

MolPort-020-005-796

Role

alias

Source

TCMBank

Preferred

Name

N1737

Role

alias

Source

TCMBank

Preferred

Name

N2494

Role

alias

Source

TCMBank

Preferred

Name

NCI60_000465

Role

alias

Source

TCMBank

Preferred

Name

Q-100421

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL156866

Role

alias

Source

TCMBank

Preferred

Name

UNII-0GCL71VN14

Role

alias

Source

TCMBank

Preferred

Name

UNII-0GCL71VN14

Role

alias

Source

HERB_v2

Preferred

Name

UNII-0GCL71VN14

Role

alias

Source

itcmdb_public

Preferred

Name

XYHOBCMEDLZUMP-UHFFFAOYSA-N

Role

alias

Source

TCMBank

Preferred

Name

Y0053

Role

alias

Source

TCMBank

Preferred

Name

YHL II

Role

alias

Source

HERB_v2

Preferred

Name

YHL II

Role

alias

Source

itcmdb_public

Preferred

Name

ZINC1709414

Role

alias

Source

TCMBank

Preferred

Name

alkaloid

Role

alias

Source

TCMBank

Preferred

Name

bis[methylenedioxy]protoberberine

Role

alias

Source

HERB_v2

Preferred

Name

bis[methylenedioxy]protoberberine

Role

alias

Source

TCMBank

Preferred

Name

bis[methylenedioxy]protoberberine

Role

alias

Source

itcmdb_public

Preferred

Name

2.清热药(64-64)

Role

level1_name

Source

TCMBank

Preferred

Name

heat-clearing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.清热燥湿药(10-10)

Role

level2_name

Source

TCMBank

Preferred

Name

heat-clearing and dampness-drying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

黄芩Scutellaria baicalensis0GCL71VN141198398-71-83486-66-6348C6666,7-Dihydro[1,3]dioxolo[4,5-G][1,3]dioxolo[7,8]isoquino[3,2-A]isoquinolin-5-Ium6020-18-4 (chloride)7,8,13,13a-Tetradehydro-2,3-9,10-bis(methylenedioxy)berbiniumAC1L2HUSAC1Q701IAK198733AKOS015903291BDBM50030257Bis[1,3]benzodioxolo[5,6-a:4',5'-g]quinolizinium,6,7-dihydro-C16938C19H14NO4CHEBI:67862CHEMBL362071CoptisinCoptisine sulfateDTXSID10188404FT-0645075FT-0689356HSDB 8323HY-N0430I14-18844KPTLS-44700MEGxp0_001731MolPort-020-005-796N1737N2494NCI60_000465Q-100421SCHEMBL156866UNII-0GCL71VN14XYHOBCMEDLZUMP-UHFFFAOYSA-NY0053YHL IIZINC1709414alkaloidbis[methylenedioxy]protoberberine2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

3486-66-6

Hit

C0617

Herb

HBIN021430

Npass

NPC171409

Tcmid

4032

Tcmsp

MOL001458

Sym Map

SMIT00107

Tcm Id

10437104381043910440126771267812679126801268112682126831535015580155811558215583155841558516636166371663817973179741797517976179771797817979179802216122162221632216422165221662216722168221692217022171221722217322174221755506

Pub Chem

72322

Tcmbank

TCMBANKIN036882

Etcm Ingredient

Coptisine

Itcmdb Generated

ITX-INGREDIENT-E3D13269964A

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredients

Alog P

In Ch I

InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6-17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1

Mol Wt

320.324

Cas Id

3486-66-6

Smiles

c12c(OC([H])([H])O1)c([H])c3c(C([H])([H])C([H])([H])N(C([H])=C(C([H])=C(OC([H])([H])O4)C4=C5[H])C5=C6[H])=C36)c2[H]

37 Flag

C Count

Mol Log P

2.8078

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

XYHOBCMEDLZUMP-UHFFFAOYSA-N

Ob Score

30.67185230.672

Suppress

Tcm Name

黄芩

Mol2 Path

/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄芩/structure/coptisine.mol2

Num Hdonors

Tcm Name En

Scutellaria baicalensis

Level1 Name

2.清热药(64-64)

Level2 Name

2.清热燥湿药(10-10)

Num H Donors

Drug Likeness

0.597

Num Hacceptors

Level1 Name En

heat-clearing medicinal

Level2 Name En

heat-clearing and dampness-drying medicinal

Isomeric Smiles

C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6

Molecule Weight

320.34

Num H Acceptors

Canonical Smiles

C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6

Herb Alias Names

3486-66-6CoptisinCoptisine sulfateUNII-0GCL71VN141198398-71-80GCL71VN14bis[methylenedioxy]protoberberineCHEBI:67862YHL II

Molecular Weight

320.090

Molecular Volume

197

Molecular Weight

321

Molecule Formula

C19H14NO4+

Molecular Formula

C19H14NO4+

Molecular Formula

C19H14NO4

Molecular Formula

C19H14NO4+

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.899

Quantitative Estimate Of Drug Likeness（Qed）

0.597