ITCMDBv1
IngredientID 33059

Senaetnine

C20H23NO7

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33059
Core Entity Id
39938
Source Entity Count
1
Preferred Name
Senaetnine
Name En
Pubchem Id
133562010
Smiles Canonical
CC=C1CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C
Molecular Formula
C20H23NO7
Molecular Weight
389.4040
Inchikey
NTGIQQBAUYBEBF-ZCXFZNNUSA-N
Inchi
InChI=1S/C20H23NO7/c1-5-13-8-11(2)20(4,28-12(3)22)19(25)26-10-14-6-7-21-16(23)9-15(17(14)21)27-18(13)24/h5-7,11,15H,8-10H2,1-4H3/b13-5-/t11-,15+,20-/m1/s1
Isomeric Smiles
C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@H](CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C
Cas Id
Ob Score
Mol Logp
2.4674
Num H Donors
0
Num H Acceptors
8
Num Rotatable Bonds
1
Drug Likeness
0.4130
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Senaetnine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Senaetnine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Senaetnine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
senaetnine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3Z,5R,6R,14aS)-6-(Acetyloxy)-3-ethylidene-3,4,5,6,14,14a-hexahydro-5,6-dimethyl[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7,13(9H)-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3Z,5R,6R,14aS)-6-(Acetyloxy)-3-ethylidene-3,4,5,6,14,14a-hexahydro-5,6-dimethyl[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7,13(9H)-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
64191-69-1
Role
alias
Source
HERB_v2
Preferred
No
Name
64191-69-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734602
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734602
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10386
Role
alias
Source
HERB_v2
Preferred
No
Name
C10386
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9105
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9105
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201100988
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201100988
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108270
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108270
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,4Z,6R,7R)-4-Ethylidene-6,7-dimethyl-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-dien-7-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,4Z,6R,7R)-4-Ethylidene-6,7-dimethyl-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-dien-7-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3Z,5R,6R,14aS)-6-(Acetyloxy)-3-ethylidene-3,4,5,6,14,14a-hexahydro-5,6-dimethyl[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7,13(9H)-trione64191-69-1AKOS040734602C10386CHEBI:9105DTXSID201100988Q27108270[(1S,4Z,6R,7R)-4-Ethylidene-6,7-dimethyl-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-dien-7-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN043680
Tcmid
19683
Pub Chem
1335620105281748
Tcmbank
TCMBANKIN037379
Etcm Ingredient
Senaetnine
Itcmdb Generated
ITX-INGREDIENT-B021A85292F5

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H23NO7/c1-5-13-8-11(2)20(4,28-12(3)22)19(25)26-10-14-6-7-21-16(23)9-15(17(14)21)27-18(13)24/h5-7,11,15H,8-10H2,1-4H3/b13-5-/t11-,15+,20-/m1/s1
Mol Wt
389.4040000000002
Smiles
CC=C1CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C
Mol Log P
2.4674
In Ch Ikey
NTGIQQBAUYBEBF-ZCXFZNNUSA-N
Mol2 Path
/TCM_database/2007_3d_all/19698.mol2
Reference
658, 1521
Num Hdonors
0
Drug Likeness
0.413
Num Hacceptors
8
Isomeric Smiles
C/C=C\1/C[C@H]([C@@](C(=O)OCC2=C3[C@H](CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C
Canonical Smiles
CC=C1CC(C(C(=O)OCC2=C3C(CC(=O)N3C=C2)OC1=O)(C)OC(=O)C)C
Herb Alias Names
64191-69-1C10386CHEBI:9105DTXSID201100988AKOS040734602Q27108270(3Z,5R,6R,14aS)-6-(Acetyloxy)-3-ethylidene-3,4,5,6,14,14a-hexahydro-5,6-dimethyl[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7,13(9H)-trione[(1S,4Z,6R,7R)-4-Ethylidene-6,7-dimethyl-3,8,15-trioxo-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadeca-11(17),12-dien-7-yl] acetate
Molecular Weight
389.150
Molecular Weight
389.4 g/mol
Molecular Formula
C20H23NO7
Molecular Formula
C20H23NO7
Molecular Formula
C20H23NO7
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.930
Quantitative Estimate Of Drug Likeness（Qed）
0.413