ITCMDBv1
IngredientID 26305

Methyllycaconitine

C37H50N2O10

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Herb: 5Ingredient: 1Target: 3Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26305
Core Entity Id
32429
Source Entity Count
1
Preferred Name
Methyllycaconitine
Name En
Pubchem Id
107640
Smiles Canonical
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C
Molecular Formula
C37H50N2O10
Molecular Weight
682.8110
Inchikey
XLTANAWLDBYGFU-VTLKBQQISA-N
Inchi
InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33-,34-,35+,36-,37+/m0/s1
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([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)C[C@@H](C8=O)C
Cas Id
Ob Score
Mol Logp
2.0351
Num H Donors
2
Num H Acceptors
11
Num Rotatable Bonds
9
Drug Likeness
0.2920
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Methyllycaconitine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyllycaconitine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyllycaconitine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyllycaconitine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyllycaconitine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo(7.7.2.1^(2,5).0^(1,10).0^(3,8).0^(13,17))nonadecan-13-yl)methyl 2-((3S)-3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3H)methyllycaconitine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2byr
Role
alias
Source
itcmdb_public
Preferred
No
Name
2byr
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4454983
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4454983
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyllycaconitin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyllycaconitin
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyllycaconitine
Role
alias
Source
TCMBank
Preferred
No
Name
NSC624746
Role
alias
Source
TCMBank
Preferred
No
Name
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,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-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[3H]methyllycaconitine
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo(7.7.2.1^(2,5).0^(1,10).0^(3,8).0^(13,17))nonadecan-13-yl)methyl 2-((3S)-3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate(3H)methyllycaconitine2byrCHEMBL4454983MethyllycaconitinNSC624746[(1S,2R,3R,4S,5R,6S,8R,9S,10S,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-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate[3H]methyllycaconitine

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN035307
Tcmid
14561
Sym Map
SMIT16669
Pub Chem
10764013840442213921593213929214644174844575473494471528881153112785459119546048626426938
Tcmbank
TCMBANKIN008803
Etcm Ingredient
Methyllycaconitine
Itcmdb Generated
ITX-INGREDIENT-ABE11BB45D34

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33-,34-,35+,36-,37+/m0/s1
Mol Wt
682.8110000000001
Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C
Mol Log P
2.035100000000001
Version
v1,v2
In Ch Ikey
XLTANAWLDBYGFU-VTLKBQQISA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.292
Num Hacceptors
11
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([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)C[C@@H](C8=O)C
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C
Herb Alias Names
[3H]methyllycaconitineCHEMBL4454983(3H)methyllycaconitine[(1S,2R,3R,4S,5R,6S,8R,9S,10S,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-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoateMethyllycaconitin2byr((1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo(7.7.2.1^(2,5).0^(1,10).0^(3,8).0^(13,17))nonadecan-13-yl)methyl 2-((3S)-3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate((1S,2R,3R,4S,5R,6S,8R,9S,10S,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-((3S)-3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
Molecular Weight
682.350
Molecular Weight
682.8 g/mol
Molecular Formula
C37H50N2O10
Molecular Formula
C37H50N2O10
Molecular Formula
C37H50N2O10
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.949
Quantitative Estimate Of Drug Likeness（Qed）
0.289