IngredientID 25888

Mesaconitine

C33H45NO11

Relationship Network

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Herb: 12Ingredient: 1Reference: 1Target: 1Links: 14

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 25888
Core Entity Id: 31967
Source Entity Count: 1
Preferred Name: Mesaconitine
Name En
Pubchem Id: 102004423
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])[H])C7([H])[H])[C@@]6([H])[C@@]7(C([H])([H])OC([H])([H])[H])[C@]1([H])O[H]
Molecular Formula: C33H45NO11
Molecular Weight: 631.7190
Inchikey: XUHJBXVYNBQQBD-TUWOXVOMSA-N
Inchi: InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1
Isomeric Smiles: CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)O)OC
Cas Id: 2752-64-9
Ob Score: 8.6999
Mol Logp: 0.2580
Num H Donors: 3
Num H Acceptors: 12
Num Rotatable Bonds: 8
Drug Likeness: 0.3370
Polar Surface Area: 153.0000
Molecular Volume: 426.0000
Alogp: -1.0000

Names

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

Name

Mesaconitine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Mesaconitine

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Mesaconitine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Mesaconitine

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

mesaconitine

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

2752-64-9

Role

alias

Source

itcmdb_public

Preferred

Name

2752-64-9

Role

alias

Source

HERB_v2

Preferred

Name

AKOS025311469

Role

alias

Source

HERB_v2

Preferred

Name

AKOS025311469

Role

alias

Source

itcmdb_public

Preferred

Name

C08698

Role

alias

Source

itcmdb_public

Preferred

Name

C08698

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:6773

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:6773

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL3400310

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL3400310

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID90950202

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID90950202

Role

alias

Source

HERB_v2

Preferred

Name

XUHJBXVYNBQQBD-TUWOXVOMSA-N

Role

alias

Source

HERB_v2

Preferred

Name

XUHJBXVYNBQQBD-TUWOXVOMSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Role

alias

Source

HERB_v2

Preferred

Name

[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Role

alias

Source

itcmdb_public

Preferred

Name

s3236

Role

alias

Source

HERB_v2

Preferred

Name

s3236

Role

alias

Source

itcmdb_public

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 carmichaeli2752-64-9AKOS025311469C08698CHEBI:6773CHEMBL3400310DTXSID90950202XUHJBXVYNBQQBD-TUWOXVOMSA-N[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoates323615.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

2752-64-9

Herb

HBIN034775

Tcmid

13787

Tcmsp

MOL002089

Sym Map

SMIT00140

Tcm Id

2755

Pub Chem

10200442311870120512217314712460477212931690112989357613167497513471540313811532216401314236411134162284417474466054252812816426871

Tcmbank

TCMBANKIN049264

Etcm Ingredient

Mesaconitine

Itcmdb Generated

ITX-INGREDIENT-0FB3943B938E

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredients

Alog P

-1

In Ch I

InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1

Mol Wt

631.7190000000002

Cas Id

2752-64-9

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])[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

0.2580000000000038

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

XUHJBXVYNBQQBD-TUWOXVOMSA-N

Ob Score

8.699914818.6999158.7

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/mesaconitine.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

0.337

Num Hacceptors

Level1 Name En

wind-dampness dispelling medicinal

Level2 Name En

wind-dampness dispelling and cold dispersing medicinal

Isomeric Smiles

CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2C6N(C7)C)OC)COC)O)OC

Molecule Weight

631.79

Num H Acceptors

Canonical Smiles

CC(=O)OC12C3C(CC(C3OC(=O)C4=CC=CC=C4)(C(C1O)OC)O)C56C(CC(C7(C5C(C2C6N(C7)C)OC)COC)O)OC

Herb Alias Names

2752-64-9CHEBI:6773C08698CHEMBL3400310DTXSID90950202XUHJBXVYNBQQBD-TUWOXVOMSA-N[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoates3236AKOS025311469

Molecular Weight

631.300

Molecular Volume

426

Molecular Weight

632

Molecule Formula

C33H45NO11

Molecular Formula

C33H45NO11

Molecular Formula

C33H45NO11

Molecular Formula

C33H45NO11

Num Rotatable Bonds

Molecular Polar Surface Area

153

Fda Maximum Daily Dose (Fdamdd)

0.963

Quantitative Estimate Of Drug Likeness（Qed）

0.337