ITCMDBv1
IngredientID 24775

Liwaconitine

C41H53NO11

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: 1Ingredient: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24775
Core Entity Id
30732
Source Entity Count
1
Preferred Name
Liwaconitine
Name En
Pubchem Id
42620642
Smiles Canonical
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C8=CC=C(C=C8)OC)OC)OC)COC
Molecular Formula
C41H53NO11
Molecular Weight
735.8710
Inchikey
RYCIRRXOFHVZHA-OAPFJYGKSA-N
Inchi
InChI=1S/C41H53NO11/c1-8-42-21-38(22-46-2)18-17-28(49-5)41-27-19-39(45)29(50-6)20-40(31(34(41)42)32(51-7)33(38)41,53-37(44)24-11-15-26(48-4)16-12-24)30(27)35(39)52-36(43)23-9-13-25(47-3)14-10-23/h9-16,27-35,45H,8,17-22H2,1-7H3/t27-,28?,29+,30-,31?,32?,33-,34?,35-,38+,39+,40?,41?/m1/s1
Isomeric Smiles
CCN1C[C@@]2(CCC(C34[C@@H]2C(C(C31)C5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C8=CC=C(C=C8)OC)OC)OC)COC
Cas Id
Ob Score
Mol Logp
4.0176
Num H Donors
1
Num H Acceptors
12
Num Rotatable Bonds
12
Drug Likeness
0.3160
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Liwaconitine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Liwaconitine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Liwaconitine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
丽江乌头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LI JIANG WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Likiang Monkshood*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
20-Ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-8,14-diyl bis(4-methoxybenzoate)
Role
alias
Source
HERB_v2
Preferred
No
Name
20-Ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-8,14-diyl bis(4-methoxybenzoate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-O-(4-Methoxybenzoyl-forestine
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-O-(4-Methoxybenzoyl-forestine
Role
alias
Source
HERB_v2
Preferred
No
Name
86408-15-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
86408-15-3
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801006811
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801006811
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4R,5S,6S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-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
Name
[(2R,3R,4R,5S,6S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-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
[(2R,3R,4R,5S,6S,13S,17R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-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
Name
[(2R,3R,4R,5S,6S,13S,17R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-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

Aliases

Additional names normalized into the restored final schema.

丽江乌头LI JIANG WU TOULikiang Monkshood*20-Ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-8,14-diyl bis(4-methoxybenzoate)8-O-(4-Methoxybenzoyl-forestine86408-15-3DTXSID801006811[(2R,3R,4R,5S,6S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate[(2R,3R,4R,5S,6S,13S,17R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-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.

Herb
HBIN033423
Tcmid
12929
Pub Chem
42620642
Tcmbank
TCMBANKIN047734

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C41H53NO11/c1-8-42-21-38(22-46-2)18-17-28(49-5)41-27-19-39(45)29(50-6)20-40(31(34(41)42)32(51-7)33(38)41,53-37(44)24-11-15-26(48-4)16-12-24)30(27)35(39)52-36(43)23-9-13-25(47-3)14-10-23/h9-16,27-35,45H,8,17-22H2,1-7H3/t27-,28?,29+,30-,31?,32?,33-,34?,35-,38+,39+,40?,41?/m1/s1
Mol Wt
735.8710000000001
Mol Log P
4.017600000000003
In Ch Ikey
RYCIRRXOFHVZHA-OAPFJYGKSA-N
Tcm Name
丽江乌头
Tcm Name2
LI JIANG WU TOU
Mol2 Path
/TCM_database/2007_3d_all/12935.mol2
Reference
660
Num Hdonors
1
Tcm Name En
Likiang Monkshood*
Drug Likeness
0.316
Num Hacceptors
12
Isomeric Smiles
CCN1C[C@@]2(CCC(C34[C@@H]2C(C(C31)C5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C8=CC=C(C=C8)OC)OC)OC)COC
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C8=CC=C(C=C8)OC)OC)OC)COC
Herb Alias Names
86408-15-3[(2R,3R,4R,5S,6S,13S,17R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate8-O-(4-Methoxybenzoyl-forestineDTXSID801006811[(2R,3R,4R,5S,6S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-8-(4-methoxybenzoyl)oxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate20-Ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-8,14-diyl bis(4-methoxybenzoate)
Molecular Formula
C41H53NO11
Num Rotatable Bonds
12