IngredientID 15041

Columbamine

C20H20NO4+

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

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15041
Core Entity Id: 19883
Source Entity Count: 1
Preferred Name: Columbamine
Name En
Pubchem Id: 72310
Smiles Canonical: c1(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])N(C([H])=C(C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C2[H])C2=C3[H])=C34)c4c([H])c1[H]
Molecular Formula: C20H20NO4+
Molecular Weight: 338.3830
Inchikey: YYFOFDHQVIODOQ-UHFFFAOYSA-O
Inchi: InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1
Isomeric Smiles: COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)O)OC
Cas Id: 3621-36-1
Ob Score: 26.9377
Mol Logp: 3.0818
Num H Donors: 1
Num H Acceptors: 4
Num Rotatable Bonds: 3
Drug Likeness: 0.7460
Polar Surface Area: 35.0000
Molecular Volume: 222.0000
Alogp: 2.0000

Names

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

Name

Columbamine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Columbamine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Columbamine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Columbamine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

columbamine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

延胡索

Role

TCM_name

Source

TCMBank

Preferred

Name

YAN HU SUO

Role

TCM_name_en

Source

TCMBank

Preferred

Name

2-hydroxy-3,9,10-trimethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium

Role

alias

Source

TCMBank

Preferred

Name

3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol

Role

alias

Source

HERB_v2

Preferred

Name

3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol

Role

alias

Source

TCMBank

Preferred

Name

3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol

Role

alias

Source

itcmdb_public

Preferred

Name

3,9,10-trimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium-2-ol

Role

alias

Source

TCMBank

Preferred

Name

3621-36-1

Role

alias

Source

itcmdb_public

Preferred

Name

3621-36-1

Role

alias

Source

HERB_v2

Preferred

Name

3621-36-1

Role

alias

Source

TCMBank

Preferred

Name

5,6-Dihydro-2-hydroxy-3,9,10-trimethoxydibenzo[a,g]quinolizinium iodide

Role

alias

Source

TCMBank

Preferred

Name

5,6-dihydro-2-hydroxy-3,9,10-trimethoxydibenzo[a,g]quinolizinium

Role

alias

Source

TCMBank

Preferred

Name

7,8,13,13a-tetradehydro-2-hydroxy-3,9,10-trimethoxyberbinium

Role

alias

Source

TCMBank

Preferred

Name

7T4808FEJW

Role

alias

Source

HERB_v2

Preferred

Name

7T4808FEJW

Role

alias

Source

TCMBank

Preferred

Name

7T4808FEJW

Role

alias

Source

itcmdb_public

Preferred

Name

9161AF

Role

alias

Source

TCMBank

Preferred

Name

AC1L2HU1

Role

alias

Source

TCMBank

Preferred

Name

AC1Q7BDJ

Role

alias

Source

TCMBank

Preferred

Name

AK547771

Role

alias

Source

TCMBank

Preferred

Name

AKOS030526792

Role

alias

Source

TCMBank

Preferred

Name

BDBM50226664

Role

alias

Source

TCMBank

Preferred

Name

C01795

Role

alias

Source

TCMBank

Preferred

Name

CHEBI:15920

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:15920

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:15920

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL400345

Role

alias

Source

TCMBank

Preferred

Name

CHEMBL400345

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL400345

Role

alias

Source

itcmdb_public

Preferred

Name

COLUMBAMINE [MI]

Role

alias

Source

HERB_v2

Preferred

Name

COLUMBAMINE [MI]

Role

alias

Source

itcmdb_public

Preferred

Name

CS-4254

Role

alias

Source

TCMBank

Preferred

Name

CTK4H6087

Role

alias

Source

TCMBank

Preferred

Name

Columbamin

Role

alias

Source

itcmdb_public

Preferred

Name

Columbamin

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID80189766

Role

alias

Source

TCMBank

Preferred

Name

DTXSID80189766

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID80189766

Role

alias

Source

HERB_v2

Preferred

Name

Dehydroisocorypalmine

Role

alias

Source

TCMBank

Preferred

Name

Dehydroisocorypalmine

Role

alias

Source

itcmdb_public

Preferred

Name

Dehydroisocorypalmine

Role

alias

Source

HERB_v2

Preferred

Name

Dibenzo[a,g]quinolizinium, 5,6-dihydro-2-hydroxy-3,9,10-trimethoxy-

Role

alias

Source

TCMBank

Preferred

Name

FT-0723334

Role

alias

Source

TCMBank

Preferred

Name

HY-N0926

Role

alias

Source

TCMBank

Preferred

Name

KS-00000TTK

Role

alias

Source

TCMBank

Preferred

Name

LS-182873

Role

alias

Source

TCMBank

Preferred

Name

MCULE-1960820824

Role

alias

Source

TCMBank

Preferred

Name

MolPort-002-523-367

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL422073

Role

alias

Source

TCMBank

Preferred

Name

STOCK1N-48595

Role

alias

Source

TCMBank

Preferred

Name

UNII-7T4808FEJW

Role

alias

Source

TCMBank

Preferred

Name

UNII-7T4808FEJW

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-7T4808FEJW

Role

alias

Source

HERB_v2

Preferred

Name

YYFOFDHQVIODOQ-UHFFFAOYSA-O

Role

alias

Source

TCMBank

Preferred

Name

ZINC338120

Role

alias

Source

TCMBank

Preferred

Name

columbamine

Role

alias

Source

TCMBank

Preferred

Name

8.活血化瘀药(33-33)

Role

level1_name

Source

TCMBank

Preferred

Name

blood-activating and stasis-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.活血止痛药(7-7)

Role

level2_name

Source

TCMBank

Preferred

Name

blood-activating analgesic medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

延胡索YAN HU SUO2-hydroxy-3,9,10-trimethoxy-5,6-dihydroisoquino[3,2-a]isoquinolinium3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol3,9,10-trimethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium-2-ol3621-36-15,6-Dihydro-2-hydroxy-3,9,10-trimethoxydibenzo[a,g]quinolizinium iodide5,6-dihydro-2-hydroxy-3,9,10-trimethoxydibenzo[a,g]quinolizinium7,8,13,13a-tetradehydro-2-hydroxy-3,9,10-trimethoxyberbinium7T4808FEJW9161AFAC1L2HU1AC1Q7BDJAK547771AKOS030526792BDBM50226664C01795CHEBI:15920CHEMBL400345COLUMBAMINE [MI]CS-4254CTK4H6087ColumbaminDTXSID80189766DehydroisocorypalmineDibenzo[a,g]quinolizinium, 5,6-dihydro-2-hydroxy-3,9,10-trimethoxy-FT-0723334HY-N0926KS-00000TTKLS-182873MCULE-1960820824MolPort-002-523-367SCHEMBL422073STOCK1N-48595UNII-7T4808FEJWYYFOFDHQVIODOQ-UHFFFAOYSA-OZINC3381208.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

3621-36-1

Herb

HBIN021292

Npass

NPC202605

Tcmid

3934

Tcmsp

MOL001457MOL006389

Sym Map

SMIT00106

Tcm Id

11919119201192113969172621726321073210745530

Pub Chem

72310

Tcmbank

TCMBANKIN038711

Etcm Ingredient

columbamine

Itcmdb Generated

ITX-INGREDIENT-D0772C993E9D

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredients,Metabolic ingredients

Alog P

In Ch I

InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1

Mol Wt

338.3830000000001

Cas Id

3621-36-1

Smiles

c1(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])N(C([H])=C(C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C2[H])C2=C3[H])=C34)c4c([H])c1[H]

37 Flag

C Count

Mol Log P

3.081800000000001

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

YYFOFDHQVIODOQ-UHFFFAOYSA-O

Ob Score

26.93766826.9376682526.938

Suppress

Tcm Name

延胡索

Mol2 Path

/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/延胡索/structure/Columbamine.mol2

Num Hdonors

Tcm Name En

YAN HU SUO

Level1 Name

8.活血化瘀药(33-33)

Level2 Name

1.活血止痛药(7-7)

Num H Donors

Drug Likeness

0.746

Num Hacceptors

Level1 Name En

blood-activating and stasis-resolving medicinal

Level2 Name En

blood-activating analgesic medicinal

Isomeric Smiles

COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)O)OC

Molecule Weight

338.41

Num H Acceptors

Canonical Smiles

COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)O)OC

Herb Alias Names

3621-36-13,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-olUNII-7T4808FEJW7T4808FEJWCHEBI:15920COLUMBAMINE [MI]CHEMBL400345ColumbaminDehydroisocorypalmineDTXSID80189766

Molecular Weight

338.140

Molecular Volume

222

Molecular Weight

323

Molecule Formula

C20H20NO4|C20H20NO4+

Molecular Formula

C20H20NO4+

Molecular Formula

C20H20NO3

Molecular Formula

C20H20NO4+

Num Rotatable Bonds

Molecular Polar Surface Area

Fda Maximum Daily Dose (Fdamdd)

0.803

Quantitative Estimate Of Drug Likeness（Qed）

0.746