IngredientID 13772

Karakoline

C22H35NO4

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Herb: 8Ingredient: 1Target: 1Links: 9

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13772
Core Entity Id: 18478
Source Entity Count: 1
Preferred Name: Karakoline
Name En
Pubchem Id: 11957575
Smiles Canonical: C1([H])([H])[C@@](O[H])([H])[C@]2([C@]([H])(N(C([H])([H])C([H])([H])[H])C3([H])[H])[C@@]([H])([C@]4(O[H])[C@@]([H])([C@](O[H])([H])[C@]([C@@]([H])(OC([H])([H])[H])C4([H])[H])([H])C5([H])[H])[C@]25[H]) C6([H])[H])[C@@]6([H])[C@@]3(C([H])([H])[H])C1([H])[H]
Molecular Formula: C22H35NO4
Molecular Weight: 377.5250
Inchikey: HKQZUYOVMYOFIT-VHNBHZRZSA-N
Inchi: InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18+,19?,20+,21+,22-/m1/s1
Isomeric Smiles: CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)C
Cas Id: 39089-30-0
Ob Score: 51.7309
Mol Logp: 1.2506
Num H Donors: 3
Num H Acceptors: 5
Num Rotatable Bonds: 2
Drug Likeness: 0.6760
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Carmichaeline

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Carmicheline

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Karacoline

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Karakoline

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Carmichaeline

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Carmichaeline

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Carmichaeline

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Carmichaeline

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Carmichaeline

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Carmicheline

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Karacoline

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Karacoline

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Karacoline

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Karacoline

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Karacoline

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Karakoline

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Karakoline

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Karakoline

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Karakoline

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

karakoline

Role

preferred

Source

TCMBank

Preferred

Yes

Name

乌头(川乌)

Role

TCM_name

Source

TCMBank

Preferred

Name

附子;多根乌头;五柱飞燕草;乌头(川乌)

Role

TCM_name

Source

TCMBank

Preferred

Name

FU ZI;DUO GEN WU TOU;WU ZHU FEI YAN CAO;WU TOU

Role

TCM_name2

Source

TCMBank

Preferred

Name

WU TOU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Common Monkshood

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Prepared Common Monkshood Daughter Root ;Manyroot Monkshood;Fivestyle Larkspur*;Common Monkshood;Common Monkshood

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1ST161138

Role

alias

Source

itcmdb_public

Preferred

Name

1ST161138

Role

alias

Source

HERB_v2

Preferred

Name

20-ethyl-16beta-methoxy-4-methylaconitane-1alpha,8,14alpha-triol

Role

alias

Source

SymMap_v2

Preferred

Name

20-ethyl-16beta-methoxy-4-methylaconitane-1alpha,8,14alpha-triol

Role

alias

Source

itcmdb_public

Preferred

Name

20-ethyl-16beta-methoxy-4-methylaconitane-1alpha,8,14alpha-triol

Role

alias

Source

TCMBank

Preferred

Name

20-ethyl-16beta-methoxy-4-methylaconitane-1alpha,8,14alpha-triol

Role

alias

Source

HERB_v2

Preferred

Name

39089-30-0

Role

alias

Source

SymMap_v2

Preferred

Name

39089-30-0

Role

alias

Source

TCMBank

Preferred

Name

39089-30-0

Role

alias

Source

itcmdb_public

Preferred

Name

39089-30-0

Role

alias

Source

HERB_v2

Preferred

Name

Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-methyl-, (1-alpha,14-alpha,16-beta)-

Role

alias

Source

SymMap_v2

Preferred

Name

Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-methyl-, (1-alpha,14-alpha,16-beta)-

Role

alias

Source

HERB_v2

Preferred

Name

Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-methyl-, (1-alpha,14-alpha,16-beta)-

Role

alias

Source

itcmdb_public

Preferred

Name

Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-methyl-, (1-alpha,14-alpha,16-beta)-

Role

alias

Source

TCMBank

Preferred

Name

C08693

Role

alias

Source

TCMBank

Preferred

Name

C08693

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:6113

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:6113

Role

alias

Source

SymMap_v2

Preferred

Name

CHEBI:6113

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:6113

Role

alias

Source

TCMBank

Preferred

Name

Carmichaeline

Role

alias

Source

SymMap_v2

Preferred

Name

Carmichaeline

Role

alias

Source

TCMBank

Preferred

Name

Carmichaeline

Role

alias

Source

itcmdb_public

Preferred

Name

Carmichaeline

Role

alias

Source

HERB_v2

Preferred

Name

Carmicheline

Role

alias

Source

SymMap_v2

Preferred

Name

Carmicheline

Role

alias

Source

TCMBank

Preferred

Name

Carmicheline

Role

alias

Source

itcmdb_public

Preferred

Name

Carmicheline

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID20959905

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID20959905

Role

alias

Source

itcmdb_public

Preferred

Name

Karacoline

Role

alias

Source

SymMap_v2

Preferred

Name

Karacoline

Role

alias

Source

HERB_v2

Preferred

Name

Karacoline

Role

alias

Source

TCMBank

Preferred

Name

Karacoline

Role

alias

Source

itcmdb_public

Preferred

Name

Karakoline

Role

alias

Source

itcmdb_public

Preferred

Name

Karakoline

Role

alias

Source

TCMBank

Preferred

Name

Karakoline

Role

alias

Source

HERB_v2

Preferred

Name

Karakoline

Role

alias

Source

SymMap_v2

Preferred

Name

NCGC00094019-01

Role

alias

Source

SymMap_v2

Preferred

Name

NCGC00094019-01

Role

alias

Source

TCMBank

Preferred

Name

STOCK1N-08515

Role

alias

Source

SymMap_v2

Preferred

Name

STOCK1N-08515

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

CarmichaelineCarmichelineKaracoline乌头(川乌)附子;多根乌头;五柱飞燕草;乌头(川乌)FU ZI;DUO GEN WU TOU;WU ZHU FEI YAN CAO;WU TOUWU TOUCommon MonkshoodPrepared Common Monkshood Daughter Root ;Manyroot Monkshood;Fivestyle Larkspur*;Common Monkshood;Common Monkshood1ST16113820-ethyl-16beta-methoxy-4-methylaconitane-1alpha,8,14alpha-triol39089-30-0Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-methyl-, (1-alpha,14-alpha,16-beta)-C08693CHEBI:6113DTXSID20959905NCGC00094019-01STOCK1N-08515

Cross References

Trusted external identifiers retained for this final record.

Cas

39089-30-0

Herb

HBIN019748HBIN032088HBIN032092

Npass

NPC128093

Tcmid

12157233623201

Tcmsp

MOL002397

Sym Map

SMIT00498SMIT01323SMIT16180SMIT22831

Tcm Id

1927232035886

Pub Chem

119575751334332213471519213770626513891142917015723640526239860452486750625083395441742498243465281278671396898052169

Tcmbank

TCMBANKIN003053TCMBANKIN025834TCMBANKIN032730TCMBANKIN055348TCMBANKIN057898

Etcm Ingredient

CarmichaelineKaracolineKarakoline

Itcmdb Generated

ITX-INGREDIENT-076F7AB7BA3DITX-INGREDIENT-2C98FEEC7601ITX-INGREDIENT-4DA137FAD938ITX-INGREDIENT-70138F9FCB6EITX-INGREDIENT-D3B6EA23B2C3ITX-INGREDIENT-E3E7AA4EA592

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredientsBlood ingredients,Other ingredientsOther ingredients

In Ch I

InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18+,19?,20+,21+,22-/m1/s1

Mol Wt

377.5250000000001

Smiles

C1([H])([H])[C@@](O[H])([H])[C@]2([C@]([H])(N(C([H])([H])C([H])([H])[H])C3([H])[H])[C@@]([H])([C@]4(O[H])[C@@]([H])([C@](O[H])([H])[C@]([C@@]([H])(OC([H])([H])[H])C4([H])[H])([H])C5([H])[H])[C@]25[H]) C6([H])[H])[C@@]6([H])[C@@]3(C([H])([H])[H])C1([H])[H]C1([H])([H])[C@]([H])(O[H])[C@]2([C@]([H])(N(C3([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C4([H])[H])[C@]5(O[H])[C@@]([H])([C@@]([H])(O[H])[C@@]([H])([C@@]([H])(OC([H])([H])[H])C5([H])[H])C6([H])[H] )[C@@]26[H])[C@@]4([H])[C@@]3(C([H])([H])[H])C1([H])[H]CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)O)C

Mol Log P

1.2506

Version

v1,v2v2

In Ch Ikey

HKQZUYOVMYOFIT-VHNBHZRZSA-N

Ob Score

51.7308959351.73089651.731

Suppress

Tcm Name

乌头(川乌)附子;多根乌头;五柱飞燕草;乌头(川乌)

Tcm Name2

FU ZI;DUO GEN WU TOU;WU ZHU FEI YAN CAO;WU TOUWU TOU

Mol2 Path

/TCM_database/2003_3d_all/1197.mol2/TCM_database/2003_3d_all/4681.mol2

Reference

2, 6586, 239, 660

Num Hdonors

Tcm Name En

Common MonkshoodPrepared Common Monkshood Daughter Root ;Manyroot Monkshood;Fivestyle Larkspur*;Common Monkshood;Common Monkshood

Drug Likeness

0.676

Num Hacceptors

Isomeric Smiles

CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)C

Molecule Weight

377.58

Canonical Smiles

CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)O)C

Herb Alias Names

KarakolineKaracolineCarmicheline39089-30-0Aconitane-1,8,14-triol, 20-ethyl-16-methoxy-4-methyl-, (1-alpha,14-alpha,16-beta)-CHEBI:611320-ethyl-16beta-methoxy-4-methylaconitane-1alpha,8,14alpha-triolDTXSID209599051ST161138

Molecular Weight

377.260

Molecular Weight

377.5 g/mol377.52

Molecule Formula

C22H35NO4

Molecular Formula

C22H35NO4

Molecular Formula

C22H35NO4

Molecular Formula

C22H35NO4

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.1450.2260.422

Quantitative Estimate Of Drug Likeness（Qed）

0.676