IngredientID 18206

Epiberberine

C20H18NO4+

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: 18206
Core Entity Id: 23412
Source Entity Count: 1
Preferred Name: Epiberberine
Name En
Pubchem Id: 160876
Smiles Canonical: COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC5=C(C4=C3)OCO5)OC
Molecular Formula: C20H18NO4+
Molecular Weight: 336.3670
Inchikey: FPJQGFLUORYYPE-UHFFFAOYSA-N
Inchi: InChI=1S/C20H18NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
Isomeric Smiles: COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC5=C(C4=C3)OCO5)OC
Cas Id: 1816598
Ob Score: 43.0920
Mol Logp: 3.0963
Num H Donors: 0
Num H Acceptors: 4
Num Rotatable Bonds: 2
Drug Likeness: 0.6740
Polar Surface Area: 44.0000
Molecular Volume: 221.0000
Alogp: 2.0000

Names

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

Name

Epiberberine

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Epiberberine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Epiberberine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Epiberberine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Epiberberine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

epiberberine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

三角叶黄连

Role

TCM_name

Source

TCMBank

Preferred

Name

SAN JIAO YE HUANG LIAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Deltoid Goldthread

Role

TCM_name_en

Source

TCMBank

Preferred

Name

16,17-DIMETHOXY-5,7-DIOXA-1??-AZAPENTACYCLO[11.8.0.0(3),(1)(1).0?,?.0(1)?,(1)?]HENICOSA-1(13),2,4(8),9,11,14(19),15,17-OCTAEN-1-YLIUM

Role

alias

Source

SymMap_v2

Preferred

Name

16,17-DIMETHOXY-5,7-DIOXA-1??-AZAPENTACYCLO[11.8.0.0(3),(1)(1).0?,?.0(1)?,(1)?]HENICOSA-1(13),2,4(8),9,11,14(19),15,17-OCTAEN-1-YLIUM

Role

alias

Source

TCMBank

Preferred

Name

16,17-DIMETHOXY-5,7-DIOXA-1??-AZAPENTACYCLO[11.8.0.0_,__.0?,?.0_?,_?]HENICOSA-1(13),2,4(8),9,11,14(19),15,17-OCTAEN-1-YLIUM

Role

alias

Source

TCMBank

Preferred

Name

16,17-DIMETHOXY-5,7-DIOXA-1??-AZAPENTACYCLO[11.8.0.0_,__.0?,?.0_?,_?]HENICOSA-1(13),2,4(8),9,11,14(19),15,17-OCTAEN-1-YLIUM

Role

alias

Source

SymMap_v2

Preferred

Name

16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaene

Role

alias

Source

HERB_v2

Preferred

Name

16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaene

Role

alias

Source

itcmdb_public

Preferred

Name

6873-09-02 00:00:00

Role

alias

Source

SymMap_v2

Preferred

Name

6873-09-2

Role

alias

Source

itcmdb_public

Preferred

Name

6873-09-2

Role

alias

Source

HERB_v2

Preferred

Name

6873/9/2

Role

alias

Source

TCMBank

Preferred

Name

8,9-Dimethoxy-11,12-dihydro-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-13-ium

Role

alias

Source

SymMap_v2

Preferred

Name

8,9-Dimethoxy-11,12-dihydro-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-13-ium

Role

alias

Source

TCMBank

Preferred

Name

AC1L4ODP

Role

alias

Source

TCMBank

Preferred

Name

AC1L4ODP

Role

alias

Source

SymMap_v2

Preferred

Name

AC1Q701H

Role

alias

Source

TCMBank

Preferred

Name

AC1Q701H

Role

alias

Source

SymMap_v2

Preferred

Name

AK199153

Role

alias

Source

TCMBank

Preferred

Name

AK199153

Role

alias

Source

SymMap_v2

Preferred

Name

AKOS025149077

Role

alias

Source

SymMap_v2

Preferred

Name

AKOS025149077

Role

alias

Source

TCMBank

Preferred

Name

BDBM50986

Role

alias

Source

SymMap_v2

Preferred

Name

BDBM50986

Role

alias

Source

TCMBank

Preferred

Name

Benz(a)-1,3-benzodioxolo(4,5-g)quinolizinium, 11,12-dihydro-8,9-dimethoxy-

Role

alias

Source

TCMBank

Preferred

Name

Benz(a)-1,3-benzodioxolo(4,5-g)quinolizinium, 11,12-dihydro-8,9-dimethoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

Benz(a)-1,3-benzodioxolo(4,5-g)quinolizinium, 11,12-dihydro-8,9-dimethoxy-

Role

alias

Source

HERB_v2

Preferred

Name

Benz(a)-1,3-benzodioxolo(4,5-g)quinolizinium, 11,12-dihydro-8,9-dimethoxy-

Role

alias

Source

SymMap_v2

Preferred

Name

CHEMBL1197637

Role

alias

Source

SymMap_v2

Preferred

Name

CHEMBL1197637

Role

alias

Source

TCMBank

Preferred

Name

CTK5C8375

Role

alias

Source

TCMBank

Preferred

Name

CTK5C8375

Role

alias

Source

SymMap_v2

Preferred

Name

DEHYDROSINACTINE

Role

alias

Source

itcmdb_public

Preferred

Name

DEHYDROSINACTINE

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID90218854

Role

alias

Source

SymMap_v2

Preferred

Name

DTXSID90218854

Role

alias

Source

TCMBank

Preferred

Name

EPIBERBERINE CATION

Role

alias

Source

itcmdb_public

Preferred

Name

EPIBERBERINE CATION

Role

alias

Source

HERB_v2

Preferred

Name

EPIBERBERINE ION

Role

alias

Source

HERB_v2

Preferred

Name

EPIBERBERINE ION

Role

alias

Source

itcmdb_public

Preferred

Name

EPIBERBERINE [WHO-DD]

Role

alias

Source

itcmdb_public

Preferred

Name

EPIBERBERINE [WHO-DD]

Role

alias

Source

HERB_v2

Preferred

Name

Epiberberine

Role

alias

Source

TCMBank

Preferred

Name

Epiberberine

Role

alias

Source

SymMap_v2

Preferred

Name

FT-0688286

Role

alias

Source

TCMBank

Preferred

Name

FT-0688286

Role

alias

Source

SymMap_v2

Preferred

Name

GNF-Pf-2355

Role

alias

Source

SymMap_v2

Preferred

Name

GNF-Pf-2355

Role

alias

Source

TCMBank

Preferred

Name

HMS2229E04

Role

alias

Source

TCMBank

Preferred

Name

HMS2229E04

Role

alias

Source

SymMap_v2

Preferred

Name

HMS3358O04

Role

alias

Source

TCMBank

Preferred

Name

HMS3358O04

Role

alias

Source

SymMap_v2

Preferred

Name

HY-N0226

Role

alias

Source

TCMBank

Preferred

Name

HY-N0226

Role

alias

Source

SymMap_v2

Preferred

Name

MLS000563434

Role

alias

Source

itcmdb_public

Preferred

Name

MLS000563434

Role

alias

Source

SymMap_v2

Preferred

Name

MLS000563434

Role

alias

Source

HERB_v2

Preferred

Name

MLS000563434

Role

alias

Source

TCMBank

Preferred

Name

MolPort-039-052-346

Role

alias

Source

SymMap_v2

Preferred

Name

MolPort-039-052-346

Role

alias

Source

TCMBank

Preferred

Name

N2453

Role

alias

Source

TCMBank

Preferred

Name

N2453

Role

alias

Source

SymMap_v2

Preferred

Name

NCGC00247623-01

Role

alias

Source

SymMap_v2

Preferred

Name

NCGC00247623-01

Role

alias

Source

TCMBank

Preferred

Name

SC-81909

Role

alias

Source

TCMBank

Preferred

Name

SC-81909

Role

alias

Source

SymMap_v2

Preferred

Name

SMR000232286

Role

alias

Source

SymMap_v2

Preferred

Name

SMR000232286

Role

alias

Source

TCMBank

Preferred

Name

VWP9N35AYS

Role

alias

Source

HERB_v2

Preferred

Name

VWP9N35AYS

Role

alias

Source

itcmdb_public

Preferred

Name

ZINC6017816

Role

alias

Source

SymMap_v2

Preferred

Name

ZINC6017816

Role

alias

Source

TCMBank

Preferred

Name

cid_160876

Role

alias

Source

SymMap_v2

Preferred

Name

cid_160876

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

三角叶黄连SAN JIAO YE HUANG LIANDeltoid Goldthread16,17-DIMETHOXY-5,7-DIOXA-1??-AZAPENTACYCLO[11.8.0.0(3),(1)(1).0?,?.0(1)?,(1)?]HENICOSA-1(13),2,4(8),9,11,14(19),15,17-OCTAEN-1-YLIUM16,17-DIMETHOXY-5,7-DIOXA-1??-AZAPENTACYCLO[11.8.0.0_,__.0?,?.0_?,_?]HENICOSA-1(13),2,4(8),9,11,14(19),15,17-OCTAEN-1-YLIUM16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaene6873-09-02 00:00:006873-09-26873/9/28,9-Dimethoxy-11,12-dihydro-[1,3]dioxolo[4,5-h]isoquinolino[2,1-b]isoquinolin-13-iumAC1L4ODPAC1Q701HAK199153AKOS025149077BDBM50986Benz(a)-1,3-benzodioxolo(4,5-g)quinolizinium, 11,12-dihydro-8,9-dimethoxy-CHEMBL1197637CTK5C8375DEHYDROSINACTINEDTXSID90218854EPIBERBERINE CATIONEPIBERBERINE IONEPIBERBERINE [WHO-DD]FT-0688286GNF-Pf-2355HMS2229E04HMS3358O04HY-N0226MLS000563434MolPort-039-052-346N2453NCGC00247623-01SC-81909SMR000232286VWP9N35AYSZINC6017816cid_160876

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN025268

Npass

NPC202768

Tcmid

6834

Tcmsp

MOL002897MOL006393

Sym Map

SMIT00171

Tcm Id

1159211593206844608

Pub Chem

160876

Tcmbank

TCMBANKIN040747

Etcm Ingredient

epiberberine

Itcmdb Generated

ITX-INGREDIENT-9626415EFE4B

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredients

Alog P

In Ch I

InChI=1S/C20H18NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1

Mol Wt

336.3670000000001

Cas Id

1816598

37 Flag

C Count

Mol Log P

3.096300000000001

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

FPJQGFLUORYYPE-UHFFFAOYSA-N

Ob Score

43.09243.09233243.09233228

Suppress

Tcm Name

三角叶黄连

Tcm Name2

SAN JIAO YE HUANG LIAN

Mol2 Path

/TCM_database/2007_3d_all/06835.mol2

Reference

1521, 5369, 5508

Num Hdonors

Tcm Name En

Deltoid Goldthread

Num H Donors

Drug Likeness

0.674

Num Hacceptors

Isomeric Smiles

COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC5=C(C4=C3)OCO5)OC

Molecule Weight

336.39

Num H Acceptors

Canonical Smiles

COC1=C(C=C2C(=C1)CC[N+]3=C2C=C4C=CC5=C(C4=C3)OCO5)OC

Herb Alias Names

6873-09-2VWP9N35AYSDEHYDROSINACTINEEPIBERBERINE IONEPIBERBERINE CATIONBenz(a)-1,3-benzodioxolo(4,5-g)quinolizinium, 11,12-dihydro-8,9-dimethoxy-EPIBERBERINE [WHO-DD]MLS00056343416,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaene

Molecular Weight

336.120

Molecular Volume

221

Molecular Weight

337

Molecule Formula

C20H18NO4|C20H18NO4+

Molecular Formula

C20H18NO4+

Molecular Formula

C20H18NO4+

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.885

Quantitative Estimate Of Drug Likeness（Qed）

0.674