IngredientID 9570

Aconitine

C34H47NO11

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Experiment: 1Herb: 12Ingredient: 1Reference: 3Target: 10Links: 26

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9570
Core Entity Id: 13805
Source Entity Count: 1
Preferred Name: Aconitine
Name En
Pubchem Id: 118705467
Smiles Canonical: C1([H])([H])[C@]([H])(OC([H])([H])[H])[C@]2([C@@]([H])([C@@]([H])([C@]3(OC(C([H])([H])[H])=O)[C@@]([H])([C@@]([H])(OC(=O)c4c([H])c([H])c([H])c([H])c4[H])[C@]([C@]([H])(OC([H])([H])[H])[C@]3([H])O[H])( O[H])C5([H])[H])[C@]25[H])[C@]6([H])OC([H])([H])[H])N(C([H])([H])C([H])([H])[H])C7([H])[H])[C@@]6([H])[C@@]7(C([H])([H])OC([H])([H])[H])[C@]1([H])O[H]
Molecular Formula: C34H47NO11
Molecular Weight: 645.7460
Inchikey: XFSBVAOIAHNAPC-XTHSEXKGSA-N
Inchi: InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1
Isomeric Smiles: CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC
Cas Id: 302-27-2
Ob Score: 7.9510
Mol Logp: 0.6481
Num H Donors: 3
Num H Acceptors: 12
Num Rotatable Bonds: 9
Drug Likeness: 0.3230
Polar Surface Area: 153.0000
Molecular Volume: 434.0000
Alogp: -1.0000

Names

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

Name

Aconitine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Aconitine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Aconitine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Aconitine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

aconitine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

川乌

Role

TCM_name

Source

TCMBank

Preferred

Name

Aconitum carmichaeli

Role

TCM_name_en

Source

TCMBank

Preferred

Name

16-Ethyl-1alpha,6alpha,19beta-trimethoxy-4-(methoxymethyl)-aconitane-3alpha,8,10alpha,11,18alpha-pentol, 8-acetate 10-benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

16-Ethyl-1alpha,6alpha,19beta-trimethoxy-4-(methoxymethyl)-aconitane-3alpha,8,10alpha,11,18alpha-pentol, 8-acetate 10-benzoate

Role

alias

Source

HERB_v2

Preferred

Name

302-27-2

Role

alias

Source

HERB_v2

Preferred

Name

302-27-2

Role

alias

Source

itcmdb_public

Preferred

Name

Acetylbenzoylaconine

Role

alias

Source

HERB_v2

Preferred

Name

Acetylbenzoylaconine

Role

alias

Source

itcmdb_public

Preferred

Name

Aconitin

Role

alias

Source

HERB_v2

Preferred

Name

Aconitin

Role

alias

Source

itcmdb_public

Preferred

Name

Aconitinum

Role

alias

Source

HERB_v2

Preferred

Name

Aconitinum

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:2430

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:2430

Role

alias

Source

HERB_v2

Preferred

Name

NSC-56464

Role

alias

Source

itcmdb_public

Preferred

Name

NSC56464

Role

alias

Source

HERB_v2

Preferred

Name

aconitine

Role

alias

Source

TCMBank

Preferred

Name

15.祛风湿药(23-26)

Role

level1_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

1.祛风湿散寒药(13-13)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-dampness dispelling and cold dispersing medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

川乌Aconitum carmichaeli16-Ethyl-1alpha,6alpha,19beta-trimethoxy-4-(methoxymethyl)-aconitane-3alpha,8,10alpha,11,18alpha-pentol, 8-acetate 10-benzoate302-27-2AcetylbenzoylaconineAconitinAconitinumCHEBI:2430NSC-56464NSC5646415.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

302-27-2

Herb

HBIN014582

Tcmid

554

Tcmsp

MOL002088MOL002424

Sym Map

SMIT00139

Tcm Id

143411434214715147167191

Pub Chem

1187054671221731751248317091316749761346886911395933791547014091621098920122239324014401245005248326764413535145358103632370664198686708463671394869159847069762371313016717743339174619292044462

Tcmbank

TCMBANKIN047645

Etcm Ingredient

Aconitine

Itcmdb Generated

ITX-INGREDIENT-2F31711804A1

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredients,QC ingredients

Alog P

-1

In Ch I

InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1

Mol Wt

645.7460000000002

Cas Id

302-27-2

Smiles

C1([H])([H])[C@]([H])(OC([H])([H])[H])[C@]2([C@@]([H])([C@@]([H])([C@]3(OC(C([H])([H])[H])=O)[C@@]([H])([C@@]([H])(OC(=O)c4c([H])c([H])c([H])c([H])c4[H])[C@]([C@]([H])(OC([H])([H])[H])[C@]3([H])O[H])( O[H])C5([H])[H])[C@]25[H])[C@]6([H])OC([H])([H])[H])N(C([H])([H])C([H])([H])[H])C7([H])[H])[C@@]6([H])[C@@]7(C([H])([H])OC([H])([H])[H])[C@]1([H])O[H]

37 Flag

C Count

Mol Log P

0.6481000000000023

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

XFSBVAOIAHNAPC-XTHSEXKGSA-N

Ob Score

7.9517.9514077.951407297

Suppress

Tcm Name

川乌

Mol2 Path

/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/川乌/Structure/aconitine.mol2

Num Hdonors

Tcm Name En

Aconitum carmichaeli

Level1 Name

15.祛风湿药(23-26)

Level2 Name

1.祛风湿散寒药(13-13)

Num H Donors

Drug Likeness

0.323

Num Hacceptors

Level1 Name En

wind-dampness dispelling medicinal

Level2 Name En

wind-dampness dispelling and cold dispersing medicinal

Isomeric Smiles

CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC

Molecule Weight

645.82

Num H Acceptors

Canonical Smiles

CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC

Herb Alias Names

302-27-2CHEBI:2430AcetylbenzoylaconineAconitinumAconitinNSC56464Acetylbenzoyl aconineNSC-5646416-Ethyl-1alpha,6alpha,19beta-trimethoxy-4-(methoxymethyl)-aconitane-3alpha,8,10alpha,11,18alpha-pentol, 8-acetate 10-benzoate

Molecular Weight

645.310

Molecular Volume

434

Molecular Weight

646

Molecule Formula

C25H41NO9|C33H47NO11|C34H47NO11

Molecular Formula

C34H47NO11

Molecular Formula

C34H47NO11

Molecular Formula

C34H47NO11

Num Rotatable Bonds

Molecular Polar Surface Area

153

Fda Maximum Daily Dose (Fdamdd)

0.027

Quantitative Estimate Of Drug Likeness（Qed）

0.323