ITCMDBv1
IngredientID 33077

Senecivernine

C18H25NO5

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Relationship Network

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Herb: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33077
Core Entity Id
39958
Source Entity Count
1
Preferred Name
Senecivernine
Name En
Pubchem Id
102004937
Smiles Canonical
CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1=C)(C)O)C
Molecular Formula
C18H25NO5
Molecular Weight
335.4000
Inchikey
FLUOSFVUPTUYEX-QHOAOGIMSA-N
Inchi
InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+/m0/s1
Isomeric Smiles
C[C@@H]1[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1=C)(C)O)C
Cas Id
Ob Score
Mol Logp
1.0487
Num H Donors
1
Num H Acceptors
6
Num Rotatable Bonds
0
Drug Likeness
0.4050
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Senecivernine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Senecivernine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Senecivernine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
senecivernine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,5R,6R,7R,17R)-7-hydroxy-5,6,7-trimethyl-4-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,5R,6R,7R,17R)-7-hydroxy-5,6,7-trimethyl-4-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R,5R,6R,14AR,14BR)-3,4,5,6,9,11,13,14,14A,14B-DECAHYDRO-6-HYDROXY-4,5,6-TRIMETHYL-3-METHYLENE(1,6)DIOXACYCLODODECINO(2,3,4-GH)PYRROLIZINE-2,7-DIONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4R,5R,6R,14AR,14BR)-3,4,5,6,9,11,13,14,14A,14B-DECAHYDRO-6-HYDROXY-4,5,6-TRIMETHYL-3-METHYLENE(1,6)DIOXACYCLODODECINO(2,3,4-GH)PYRROLIZINE-2,7-DIONE
Role
alias
Source
HERB_v2
Preferred
No
Name
21-NORSENECIONAN-11,16-DIONE, 12-HYDROXY-14-METHYL-, (14.ALPHA.)-
Role
alias
Source
HERB_v2
Preferred
No
Name
21-NORSENECIONAN-11,16-DIONE, 12-HYDROXY-14-METHYL-, (14.ALPHA.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
21-Norsenecionan-11,16-dione, 12-hydroxy-14-methyl-, (12zeta,13zeta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
21-Norsenecionan-11,16-dione, 12-hydroxy-14-methyl-, (12zeta,13zeta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
72755-25-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
72755-25-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 4341
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 4341
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9109
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9109
Role
alias
Source
itcmdb_public
Preferred
No
Name
F02OSN86GE
Role
alias
Source
HERB_v2
Preferred
No
Name
F02OSN86GE
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-F02OSN86GE
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-F02OSN86GE
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,5R,6R,7R,17R)-7-hydroxy-5,6,7-trimethyl-4-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione(4R,5R,6R,14AR,14BR)-3,4,5,6,9,11,13,14,14A,14B-DECAHYDRO-6-HYDROXY-4,5,6-TRIMETHYL-3-METHYLENE(1,6)DIOXACYCLODODECINO(2,3,4-GH)PYRROLIZINE-2,7-DIONE21-NORSENECIONAN-11,16-DIONE, 12-HYDROXY-14-METHYL-, (14.ALPHA.)-21-Norsenecionan-11,16-dione, 12-hydroxy-14-methyl-, (12zeta,13zeta)-72755-25-0CCRIS 4341CHEBI:9109F02OSN86GEUNII-F02OSN86GE

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN043702
Tcmid
19699
Pub Chem
102004937442764
Tcmbank
TCMBANKIN036467
Etcm Ingredient
Senecivernine
Itcmdb Generated
ITX-INGREDIENT-E590566FEB4A

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C18H25NO5/c1-10-11(2)16(20)24-14-6-8-19-7-5-13(15(14)19)9-23-17(21)18(4,22)12(10)3/h5,10,12,14-15,22H,2,6-9H2,1,3-4H3/t10-,12+,14+,15+,18+/m0/s1
Mol Wt
335.4000000000001
Smiles
CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1=C)(C)O)C
Mol Log P
1.0487
In Ch Ikey
FLUOSFVUPTUYEX-QHOAOGIMSA-N
Num Hdonors
1
Drug Likeness
0.405
Num Hacceptors
6
Isomeric Smiles
C[C@@H]1[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1=C)(C)O)C
Canonical Smiles
CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1=C)(C)O)C
Herb Alias Names
72755-25-0UNII-F02OSN86GEF02OSN86GECCRIS 4341CHEBI:9109(1R,5R,6R,7R,17R)-7-hydroxy-5,6,7-trimethyl-4-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione21-Norsenecionan-11,16-dione, 12-hydroxy-14-methyl-, (12zeta,13zeta)-21-NORSENECIONAN-11,16-DIONE, 12-HYDROXY-14-METHYL-, (14.ALPHA.)-(4R,5R,6R,14AR,14BR)-3,4,5,6,9,11,13,14,14A,14B-DECAHYDRO-6-HYDROXY-4,5,6-TRIMETHYL-3-METHYLENE(1,6)DIOXACYCLODODECINO(2,3,4-GH)PYRROLIZINE-2,7-DIONE
Molecular Weight
335.170
Molecular Weight
335.4 g/mol
Molecular Formula
C18H25NO5
Molecular Formula
C18H25NO5
Molecular Formula
C18H25NO5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.888
Quantitative Estimate Of Drug Likeness（Qed）
0.405