ITCMDBv1
IngredientID 15214

Cornigerine

C21H21NO6

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Relationship Network

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Herb: 3Ingredient: 1Target: 12Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15214
Core Entity Id
20076
Source Entity Count
1
Preferred Name
Cornigerine
Name En
Pubchem Id
100188
Smiles Canonical
CC(=O)NC1CCC2=CC3=C(C(=C2C4=CC=C(C(=O)C=C14)OC)OC)OCO3
Molecular Formula
C21H21NO6
Molecular Weight
383.4000
Inchikey
DCYAJVOKJAFSES-UHFFFAOYSA-N
Inchi
InChI=1S/C21H21NO6/c1-11(23)22-15-6-4-12-8-18-20(28-10-27-18)21(26-3)19(12)13-5-7-17(25-2)16(24)9-14(13)15/h5,7-9,15H,4,6,10H2,1-3H3,(H,22,23)
Isomeric Smiles
CC(=O)NC1CCC2=CC3=C(C(=C2C4=CC=C(C(=O)C=C14)OC)OC)OCO3
Cas Id
Ob Score
Mol Logp
2.5831
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
3
Drug Likeness
0.8770
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Cornigerine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cornigerine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cornigerine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cornigerine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-(Methylenedioxy)-2,3-didemethoxycolchicine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-(Methylenedioxy)-2,3-didemethoxycolchicine
Role
alias
Source
HERB_v2
Preferred
No
Name
6877-25-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
6877-25-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetamide, N-(4,6,7,8-tetrahydro-3,13-dimethoxy-4-oxoheptaleno(1,2-f)(1,3)benzodioxol-6-yl)-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetamide, N-(4,6,7,8-tetrahydro-3,13-dimethoxy-4-oxoheptaleno(1,2-f)(1,3)benzodioxol-6-yl)-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Colchicine, 2,3-desdimethyl-2,3-methylenedioxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Colchicine, 2,3-desdimethyl-2,3-methylenedioxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70875308
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70875308
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-((9R)-5,19-Dimethoxy-6-oxo-15,17-dioxatetracyclo(10.7.0.0,.0,)nonadeca-1(19),2,4,7,12,14(18)-hexaen-9-yl)ethanimidate
Role
alias
Source
HERB_v2
Preferred
No
Name
N-((9R)-5,19-Dimethoxy-6-oxo-15,17-dioxatetracyclo(10.7.0.0,.0,)nonadeca-1(19),2,4,7,12,14(18)-hexaen-9-yl)ethanimidate
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-(5,19-dimethoxy-6-oxo-15,17-dioxatetracyclo(10.7.0.02,8.014,18)nonadeca-1(19),2,4,7,12,14(18)-hexaen-9-yl)acetamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-(5,19-dimethoxy-6-oxo-15,17-dioxatetracyclo[10.7.0.02,8.014,18]nonadeca-1(19),2,4,7,12,14(18)-hexaen-9-yl)acetamide
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 358825
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 358825
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cornigerine; (s)-form
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cornigerine; (s)-form
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

2,3-(Methylenedioxy)-2,3-didemethoxycolchicine6877-25-4Acetamide, N-(4,6,7,8-tetrahydro-3,13-dimethoxy-4-oxoheptaleno(1,2-f)(1,3)benzodioxol-6-yl)-, (S)-Colchicine, 2,3-desdimethyl-2,3-methylenedioxy-DTXSID70875308N-((9R)-5,19-Dimethoxy-6-oxo-15,17-dioxatetracyclo(10.7.0.0,.0,)nonadeca-1(19),2,4,7,12,14(18)-hexaen-9-yl)ethanimidateN-(5,19-dimethoxy-6-oxo-15,17-dioxatetracyclo(10.7.0.02,8.014,18)nonadeca-1(19),2,4,7,12,14(18)-hexaen-9-yl)acetamideN-(5,19-dimethoxy-6-oxo-15,17-dioxatetracyclo[10.7.0.02,8.014,18]nonadeca-1(19),2,4,7,12,14(18)-hexaen-9-yl)acetamideNSC 358825Cornigerine; (s)-form

Cross References

Trusted external identifiers retained for this final record.

Cas
6877-25-4
Herb
HBIN021480HBIN021481
Npass
NPC120215
Tcmid
4059
Tcm Id
5492
Pub Chem
100188
Tcmbank
TCMBANKIN003921TCMBANKIN023909
Etcm Ingredient
Cornigerine
Itcmdb Generated
ITX-INGREDIENT-44A5F081ACFD

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C21H21NO6/c1-11(23)22-15-6-4-12-8-18-20(28-10-27-18)21(26-3)19(12)13-5-7-17(25-2)16(24)9-14(13)15/h5,7-9,15H,4,6,10H2,1-3H3,(H,22,23)
Mol Wt
383.4000000000001
Smiles
CC(=O)NC1CCC2=CC3=C(C(=C2C4=CC=C(C(=O)C=C14)OC)OC)OCO3
Mol Log P
2.583100000000001
In Ch Ikey
DCYAJVOKJAFSES-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.877
Num Hacceptors
6
Isomeric Smiles
CC(=O)NC1CCC2=CC3=C(C(=C2C4=CC=C(C(=O)C=C14)OC)OC)OCO3
Canonical Smiles
CC(=O)NC1CCC2=CC3=C(C(=C2C4=CC=C(C(=O)C=C14)OC)OC)OCO3
Herb Alias Names
6877-25-4NSC 358825DTXSID70875308Acetamide, N-(4,6,7,8-tetrahydro-3,13-dimethoxy-4-oxoheptaleno(1,2-f)(1,3)benzodioxol-6-yl)-, (S)-N-(5,19-dimethoxy-6-oxo-15,17-dioxatetracyclo[10.7.0.02,8.014,18]nonadeca-1(19),2,4,7,12,14(18)-hexaen-9-yl)acetamide2,3-(Methylenedioxy)-2,3-didemethoxycolchicineColchicine, 2,3-desdimethyl-2,3-methylenedioxy-N-((9R)-5,19-Dimethoxy-6-oxo-15,17-dioxatetracyclo(10.7.0.0,.0,)nonadeca-1(19),2,4,7,12,14(18)-hexaen-9-yl)ethanimidateN-(5,19-dimethoxy-6-oxo-15,17-dioxatetracyclo(10.7.0.02,8.014,18)nonadeca-1(19),2,4,7,12,14(18)-hexaen-9-yl)acetamide
Molecular Weight
383.140
Molecular Weight
383.4 g/mol
Molecular Formula
C21H21NO6
Molecular Formula
C21H21NO6
Molecular Formula
C21H21NO6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.813
Quantitative Estimate Of Drug Likeness（Qed）
0.877