ITCMDBv1
IngredientID 25152

Lycaconitine

C36H48N2O10

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Relationship Network

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25152
Core Entity Id
31150
Source Entity Count
1
Preferred Name
Lycaconitine
Name En
Pubchem Id
441745
Smiles Canonical
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O
Molecular Formula
C36H48N2O10
Molecular Weight
668.7840
Inchikey
KFXVNXQXPRPLQA-CPIHIRBUSA-N
Inchi
InChI=1S/C36H48N2O10/c1-6-37-17-33(18-48-31(41)19-9-7-8-10-22(19)38-25(39)11-12-26(38)40)14-13-24(45-3)35-21-15-20-23(44-2)16-34(42,27(21)28(20)46-4)36(43,32(35)37)30(47-5)29(33)35/h7-10,20-21,23-24,27-30,32,42-43H,6,11-18H2,1-5H3/t20-,21-,23+,24+,27-,28+,29-,30+,32?,33+,34-,35+,36-/m1/s1
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O
Cas Id
25867-19-0
Ob Score
Mol Logp
1.7891
Num H Donors
2
Num H Acceptors
11
Num Rotatable Bonds
9
Drug Likeness
0.2940
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Lycaconitine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lycaconitine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lycaconitine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lycaconitine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
25867-19-0
Role
alias
Source
HERB_v2
Preferred
No
Name
25867-19-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08696
Role
alias
Source
HERB_v2
Preferred
No
Name
C08696
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:564014
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:564014
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6587
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6587
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL451640
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL451640
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00948756
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00948756
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094350
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094350
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107253
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107253
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

25867-19-0C08696CHEBI:564014CHEBI:6587CHEMBL451640DTXSID00948756NS00094350Q27107253[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate

Cross References

Trusted external identifiers retained for this final record.

Cas
25867-19-0
Herb
HBIN033899
Npass
NPC473781
Tcmid
13162
Tcm Id
2847
Pub Chem
441745
Tcmbank
TCMBANKIN030028
Etcm Ingredient
Lycaconitine
Itcmdb Generated
ITX-INGREDIENT-4FFCC45D3A54

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C36H48N2O10/c1-6-37-17-33(18-48-31(41)19-9-7-8-10-22(19)38-25(39)11-12-26(38)40)14-13-24(45-3)35-21-15-20-23(44-2)16-34(42,27(21)28(20)46-4)36(43,32(35)37)30(47-5)29(33)35/h7-10,20-21,23-24,27-30,32,42-43H,6,11-18H2,1-5H3/t20-,21-,23+,24+,27-,28+,29-,30+,32?,33+,34-,35+,36-/m1/s1
Mol Wt
668.7840000000001
Cas Id
25867-19-0
Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O
Mol Log P
1.789100000000001
In Ch Ikey
KFXVNXQXPRPLQA-CPIHIRBUSA-N
Num Hdonors
2
Drug Likeness
0.294
Num Hacceptors
11
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CCC8=O
Herb Alias Names
CHEBI:6587CHEMBL451640C08696[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate25867-19-0DTXSID00948756CHEBI:564014NS00094350Q27107253
Molecular Weight
668.330
Molecular Weight
668.77
Molecular Formula
C36H48N2O10
Molecular Formula
C36H48N2O10
Molecular Formula
C36H48N2O10
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.953
Quantitative Estimate Of Drug Likeness（Qed）
0.292