ITCMDBv1
IngredientID 23242

Jesaconitine

C35H49NO12

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: 1Links: 8
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23242
Core Entity Id
29018
Source Entity Count
1
Preferred Name
Jesaconitine
Name En
Pubchem Id
118701203
Smiles Canonical
CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=C(C=C7)OC)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC
Molecular Formula
C35H49NO12
Molecular Weight
675.7720
Inchikey
MGTJNQWIXFSPLC-DMCHUPBKSA-N
Inchi
InChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)21(38)13-22(44-5)34-20-14-33(41)29(47-31(40)18-9-11-19(43-4)12-10-18)23(20)35(48-17(2)37,28(39)30(33)46-7)24(27(34)36)25(45-6)26(32)34/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/t20-,21-,22+,23-,24+,25+,26-,27-,28+,29-,30+,32+,33-,34+,35-/m1/s1
Isomeric Smiles
CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=C(C=C7)OC)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC
Cas Id
16298-90-1
Ob Score
33.4126
Mol Logp
0.6567
Num H Donors
3
Num H Acceptors
13
Num Rotatable Bonds
10
Drug Likeness
0.2970
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Jesaconitine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Jesaconitine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Jesaconitine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Jesaconitine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
jesaconitine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
16298-90-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
16298-90-1
Role
alias
Source
HERB_v2
Preferred
No
Name
8AR7G4VMN4
Role
alias
Source
itcmdb_public
Preferred
No
Name
8AR7G4VMN4
Role
alias
Source
HERB_v2
Preferred
No
Name
ACONITANE-3,8,13,14,15-PENTOL, 20-ETHYL-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)-, 8-ACETATE 14-(4-METHOXYBENZOATE), (1-.ALPHA.,3-.ALPHA.,6-.ALPHA.,14-.ALPHA.,15-.ALPHA.,16-.BETA.)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-(4-methoxybenzoate), (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0075405
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0075405
Role
alias
Source
HERB_v2
Preferred
No
Name
Diesaconitine
Role
alias
Source
HERB_v2
Preferred
No
Name
Diesaconitine
Role
alias
Source
itcmdb_public
Preferred
No
Name
JESACONITINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
JESACONITINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-8AR7G4VMN4
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8AR7G4VMN4
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

16298-90-18AR7G4VMN4ACONITANE-3,8,13,14,15-PENTOL, 20-ETHYL-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)-, 8-ACETATE 14-(4-METHOXYBENZOATE), (1-.ALPHA.,3-.ALPHA.,6-.ALPHA.,14-.ALPHA.,15-.ALPHA.,16-.BETA.)-Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-(4-methoxybenzoate), (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-BRN 0075405DiesaconitineJESACONITINE [MI]UNII-8AR7G4VMN4[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

Cross References

Trusted external identifiers retained for this final record.

Cas
16298-90-1
Herb
HBIN031519
Npass
NPC174515
Tcmid
11864
Tcmsp
MOL002423
Sym Map
SMIT04663
Tcm Id
16143
Pub Chem
118701203146157499441741448179076963334
Tcmbank
TCMBANKIN017600
Etcm Ingredient
Jesaconitine
Itcmdb Generated
ITX-INGREDIENT-C3B94F37827B

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C35H49NO12/c1-8-36-15-32(16-42-3)21(38)13-22(44-5)34-20-14-33(41)29(47-31(40)18-9-11-19(43-4)12-10-18)23(20)35(48-17(2)37,28(39)30(33)46-7)24(27(34)36)25(45-6)26(32)34/h9-12,20-30,38-39,41H,8,13-16H2,1-7H3/t20-,21-,22+,23-,24+,25+,26-,27-,28+,29-,30+,32+,33-,34+,35-/m1/s1
Mol Wt
675.7720000000003
Cas Id
16298-90-1
Smiles
CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=C(C=C7)OC)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC
Mol Log P
0.6567000000000027
Version
v1,v2
In Ch Ikey
MGTJNQWIXFSPLC-DMCHUPBKSA-N
Ob Score
33.41257933.4125791133.413
Suppress
0
Num Hdonors
3
Drug Likeness
0.297
Num Hacceptors
13
Isomeric Smiles
CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=C(C=C7)OC)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC
Molecule Weight
675.85
Canonical Smiles
CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=C(C=C7)OC)(C(C5O)OC)O)OC(=O)C)OC)OC)O)COC
Herb Alias Names
Diesaconitine16298-90-1UNII-8AR7G4VMN48AR7G4VMN4JESACONITINE [MI]BRN 0075405[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoateACONITANE-3,8,13,14,15-PENTOL, 20-ETHYL-1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)-, 8-ACETATE 14-(4-METHOXYBENZOATE), (1-.ALPHA.,3-.ALPHA.,6-.ALPHA.,14-.ALPHA.,15-.ALPHA.,16-.BETA.)-Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-(4-methoxybenzoate), (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-
Molecular Weight
675.330
Molecular Weight
675.76
Molecular Formula
C35H49NO12
Molecular Formula
C35H49NO12
Molecular Formula
C35H49NO12
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.967
Quantitative Estimate Of Drug Likeness（Qed）
0.297