ITCMDBv1
IngredientID 10075

N-allomatrine

C15H24N2O

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Relationship Network

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

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Herb: 4Ingredient: 1Target: 7Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10075
Core Entity Id
14364
Source Entity Count
1
Preferred Name
N-allomatrine
Name En
Pubchem Id
11881817
Smiles Canonical
C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1
Molecular Formula
C15H24N2O
Molecular Weight
248.3700
Inchikey
ZSBXGIUJOOQZMP-RMRHIDDWSA-N
Inchi
InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15+/m0/s1
Isomeric Smiles
C1C[C@@H]2[C@@H]3CCCN4[C@@H]3[C@@H](CCC4)CN2C(=O)C1
Cas Id
641-39-4
Ob Score
24.3800
Mol Logp
1.8717
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.6530
Polar Surface Area
23.6000
Molecular Volume
Alogp

Names

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

Name
N-Allomatrine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Allomatrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-allomatrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-allomatrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-allomatrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-allomatrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Allomatrine; (+)-form
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Allomatrine; (+)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-Allomatrine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-allomatrine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-allomatrine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-allomatrine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-allomatrine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
allomatrine; (+)-form
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,9S,17R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,9S,17R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,9S,17R)-7,13-diazatetracyclo[7.7.1.0?,?.0??,??]heptadecan-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,9S,17R)-7,13-diazatetracyclo[7.7.1.0?,?.0??,??]heptadecan-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
641-39-4
Role
alias
Source
HERB_v2
Preferred
No
Name
641-39-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040759060
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040759060
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allomatrine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Allomatrine
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL383443
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL383443
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-70713
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-70713
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601118430
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601118430
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0050
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N0050
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-AllomatrineAllomatrine; (+)-form(1R,2R,9S,17R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one(1R,2R,9S,17R)-7,13-diazatetracyclo[7.7.1.0?,?.0??,??]heptadecan-6-one641-39-4AKOS040759060AllomatrineCHEMBL383443DA-70713DTXSID601118430HY-N0050

Cross References

Trusted external identifiers retained for this final record.

Cas
641-39-4
Herb
HBIN015233HBIN015234HBIN036290
Npass
NPC180401NPC186047
Tcmid
938
Tcmsp
MOL006564MOL006587
Sym Map
SMIT00643SMIT08182
Tcm Id
14371143727001
Pub Chem
118818177000681
Tcmbank
TCMBANKIN011426TCMBANKIN012099TCMBANKIN039932
Etcm Ingredient
(+)-allomatrineN-allomatrine
Itcmdb Generated
ITX-INGREDIENT-338579786C65ITX-INGREDIENT-9E95D04776ED

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15+/m0/s1InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12-,13+,15+/m0/s1
Mol Wt
248.3699999999999
Cas Id
641-39-4
Smiles
C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1
Mol Log P
1.8717
Version
v1,v2
In Ch Ikey
ZSBXGIUJOOQZMP-KYEXWDHISA-NZSBXGIUJOOQZMP-RMRHIDDWSA-N
Ob Score
24.3824.3803535924.38035458.87487558.8748752658.875
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/00938.mol2
Reference
660
Num Hdonors
0
Drug Likeness
0.653
Num Hacceptors
2
Isomeric Smiles
C1C[C@@H]2[C@@H]3CCCN4[C@@H]3[C@@H](CCC4)CN2C(=O)C1C1C[C@@H]2[C@H]3CCCN4[C@@H]3[C@@H](CCC4)CN2C(=O)C1
Molecule Weight
248.41
Canonical Smiles
C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1
Herb Alias Names
Allomatrine641-39-4(1R,2R,9S,17R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one(1R,2R,9S,17R)-7,13-diazatetracyclo[7.7.1.0?,?.0??,??]heptadecan-6-oneCHEMBL383443DTXSID601118430HY-N0050AKOS040759060DA-70713
Molecular Weight
248.190
Molecular Weight
248.36
Molecule Formula
C15H24N2O
Molecular Formula
C15H24N2O
Molecular Formula
C15H24N2O
Molecular Formula
C15H24N2O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.3360.377
Quantitative Estimate Of Drug Likeness（Qed）
0.653