ITCMDBv1
IngredientID 37787

1-[1-oxo-5(3,4-methylenedioxyphenyl)-2 e,4 e-pentadienyl]pyrrolidine

C16H17NO3

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
37787
Core Entity Id
59012
Source Entity Count
1
Preferred Name
1-[1-oxo-5(3,4-methylenedioxyphenyl)-2 e,4 e-pentadienyl]pyrrolidine
Name En
Pubchem Id
643727
Smiles Canonical
C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3
Molecular Formula
C16H17NO3
Molecular Weight
271.3160
Inchikey
GQIJYUMTOUBHSH-SOSXVSKCSA-N
Inchi
InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1-,6-2+
Isomeric Smiles
C1CCN(C1)C(=O)/C=C/C=C\C2=CC3=C(C=C2)OCO3
Cas Id
Ob Score
Mol Logp
2.6071
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
3
Drug Likeness
0.6260
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
1-[1-Oxo-5(3,4-Methylenedioxyphenyl)-2 E,4 E-Pentadienyl]Pyrrolidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-[1-Oxo-5(3,4-methylenedioxyphenyl)-2E,4E-pentadienyl]pyrrolidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-[1-Oxo-5(3,4-methylenedioxyphenyl)-2E,4E-pentadienyl]pyrrolidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-[1-oxo-5(3,4-methylenedioxyphenyl)-2 e,4 e-pentadienyl]pyrrolidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-[1-oxo-5(3,4-methylenedioxyphenyl)-2 e,4 e-pentadienyl]pyrrolidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Black Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-[(2E,4Z)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]pyrrolidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[(2E,4Z)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]pyrrolidine
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Benzo[1,3]dioxol-5-yl-1-pyrrolidin-1-yl-penta-2,4-dien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Benzo[1,3]dioxol-5-yl-1-pyrrolidin-1-yl-penta-2,4-dien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1-,6-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1-,6-2
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[10-(13,14-Methylenedioxyphenyl)-7(E),9(Z)-pentadienoyl]-pyrrolidine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[10-(13,14-Methylenedioxyphenyl)-7(E),9(Z)-pentadienoyl]-pyrrolidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
pyrrolidine, 1-[(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
pyrrolidine, 1-[(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1-[1-Oxo-5(3,4-methylenedioxyphenyl)-2E,4E-pentadienyl]pyrrolidine胡椒HU JIAOBlack Pepper1-[(2E,4Z)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]pyrrolidine5-Benzo[1,3]dioxol-5-yl-1-pyrrolidin-1-yl-penta-2,4-dien-1-oneInChI=1/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1-,6-2N-[10-(13,14-Methylenedioxyphenyl)-7(E),9(Z)-pentadienoyl]-pyrrolidinepyrrolidine, 1-[(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN000492
Tcmid
163761637716378
Sym Map
SMIT17044SMIT17045SMIT17046
Pub Chem
643727
Tcmbank
TCMBANKIN038077
Etcm Ingredient
1-[1-Oxo-5(3,4-methylenedioxyphenyl)-2E,4E-pentadienyl]pyrrolidine
Itcmdb Generated
ITX-INGREDIENT-0B9BC4E8B8EDITX-INGREDIENT-12C038DEB35E

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1-,6-2+
Mol Wt
271.316
Mol Log P
2.607100000000001
Version
v1,v2
In Ch Ikey
GQIJYUMTOUBHSH-SOSXVSKCSA-N
Suppress
0
Tcm Name
胡椒
Tcm Name2
HU JIAO
Mol2 Path
/TCM_database/2007_3d_all/16387.mol2
Reference
1521, 3240, 4753
Num Hdonors
0
Tcm Name En
Black Pepper
Drug Likeness
0.626
Num Hacceptors
3
Isomeric Smiles
C1CCN(C1)C(=O)/C=C/C=C\C2=CC3=C(C=C2)OCO3
Canonical Smiles
C1CCN(C1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3
Herb Alias Names
N-[10-(13,14-Methylenedioxyphenyl)-7(E),9(Z)-pentadienoyl]-pyrrolidine5-Benzo[1,3]dioxol-5-yl-1-pyrrolidin-1-yl-penta-2,4-dien-1-one1-[(2E,4Z)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]pyrrolidinepyrrolidine, 1-[(2E,4Z)-5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]-InChI=1/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1-,6-2
Molecular Weight
271.120
Molecular Formula
C16H17NO3
Molecular Formula
C16H17NO3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.617
Quantitative Estimate Of Drug Likeness（Qed）
0.626