ITCMDBv1
IngredientID 24197

Lappaconitine

C32H44N2O8

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 8Ingredient: 1Target: 2Links: 10
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24197
Core Entity Id
30080
Source Entity Count
1
Preferred Name
Lappaconitine
Name En
Pubchem Id
134688676
Smiles Canonical
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5(C6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C
Molecular Formula
C32H44N2O8
Molecular Weight
584.7100
Inchikey
NWBWCXBPKTTZNQ-BAERZWJTSA-N
Inchi
InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/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@@]5([C@H]6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C
Cas Id
Ob Score
Mol Logp
2.2216
Num H Donors
3
Num H Acceptors
9
Num Rotatable Bonds
7
Drug Likeness
0.4140
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Lappaconitine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lappaconitine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lappaconitine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
lappaconitine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Lappaconitine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Lappaconitine
Role
alias
Source
itcmdb_public
Preferred
No
Name
32854-75-4
Role
alias
Source
HERB_v2
Preferred
No
Name
32854-75-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS026750621
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS026750621
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08694
Role
alias
Source
HERB_v2
Preferred
No
Name
C08694
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6378
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6378
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5308466
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5308466
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90954503
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90954503
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL408157
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL408157
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,3S,4S,5R,6S,8S,9S,13S,16S,17S)-11-Ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,3S,4S,5R,6S,8S,9S,13S,16S,17S)-11-Ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Lappaconitine32854-75-4AKOS026750621C08694CHEBI:6378CHEMBL5308466DTXSID90954503SCHEMBL408157[(1S,2S,3S,4S,5R,6S,8S,9S,13S,16S,17S)-11-Ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN032656
Tcmid
12505
Tcm Id
1079410795132021320316816168173068
Pub Chem
134688676441743
Tcmbank
TCMBANKIN024182
Etcm Ingredient
Lappaconitine
Itcmdb Generated
ITX-INGREDIENT-38A040E313A6

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22+,23-,24+,25+,26?,27+,29-,30+,31+,32+/m1/s1
Mol Wt
584.7100000000003
Smiles
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5(C6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C
Mol Log P
2.2216
In Ch Ikey
NWBWCXBPKTTZNQ-BAERZWJTSA-N
Num Hdonors
3
Drug Likeness
0.414
Num Hacceptors
9
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@@]5([C@H]6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C
Canonical Smiles
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5(C6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7NC(=O)C
Herb Alias Names
32854-75-4(+)-Lappaconitine[(1S,2S,3S,4S,5R,6S,8S,9S,13S,16S,17S)-11-Ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-acetamidobenzoateC08694SCHEMBL408157CHEBI:6378CHEMBL5308466DTXSID90954503AKOS026750621
Molecular Weight
584.310
Molecular Weight
584.7 g/mol
Molecular Formula
C32H44N2O8
Molecular Formula
C32H44N2O8
Molecular Formula
C32H44N2O8
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.930
Quantitative Estimate Of Drug Likeness（Qed）
0.414