ITCMDBv1
IngredientID 27426

Neopellitorine a

C15H19NO

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27426
Core Entity Id
33671
Source Entity Count
1
Preferred Name
Neopellitorine a
Name En
Pubchem Id
636555
Smiles Canonical
CC#CC#CCC=CC=CC(=O)NCC(C)C
Molecular Formula
C15H19NO
Molecular Weight
229.3230
Inchikey
LFYBJVLJNNOYNG-HULFFUFUSA-N
Inchi
InChI=1S/C15H19NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h9-12,14H,8,13H2,1-3H3,(H,16,17)/b10-9+,12-11+
Isomeric Smiles
CC#CC#CC/C=C/C=C/C(=O)NCC(C)C
Cas Id
Ob Score
Mol Logp
2.2878
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
5
Drug Likeness
0.4370
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Neopellitorine A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Neopellitorine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neopellitorine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
狭叶青蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIA YE QING HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tarragon
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-7,9-diynamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-7,9-diynamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,4E)-N-isobutylundeca-2,4-diene-7,9-diynamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E)-N-isobutylundeca-2,4-diene-7,9-diynamide
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Undecadiene-7,9-diynoic acid isobutylamide
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-Undecadiene-7,9-diynoic acid isobutylamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4-undecadiene-7,9-diynamide, N-(2-methylpropyl)-, (2E,4E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4-undecadiene-7,9-diynamide, N-(2-methylpropyl)-, (2E,4E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
402943-09-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
402943-09-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:193284
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:193284
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA08020192
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA08020192
Role
alias
Source
HERB_v2
Preferred
No
Name
Undeca-2,4-diene-7,9-diynoic acid isobutyl-amide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Undeca-2,4-diene-7,9-diynoic acid isobutyl-amide
Role
alias
Source
HERB_v2
Preferred
No
Name
Undeca-2E,4Z-dien-7,9-diynoic acid isobutylamide
Role
alias
Source
HERB_v2
Preferred
No
Name
Undeca-2E,4Z-dien-7,9-diynoic acid isobutylamide
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

狭叶青蒿XIA YE QING HAOTarragon(2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-7,9-diynamide(2E,4E)-N-isobutylundeca-2,4-diene-7,9-diynamide2,4-Undecadiene-7,9-diynoic acid isobutylamide2,4-undecadiene-7,9-diynamide, N-(2-methylpropyl)-, (2E,4E)-402943-09-3CHEBI:193284LMFA08020192Undeca-2,4-diene-7,9-diynoic acid isobutyl-amideUndeca-2E,4Z-dien-7,9-diynoic acid isobutylamide

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN036708
Npass
NPC60173
Tcmid
15436
Pub Chem
636555
Tcmbank
TCMBANKIN048330

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C15H19NO/c1-4-5-6-7-8-9-10-11-12-15(17)16-13-14(2)3/h9-12,14H,8,13H2,1-3H3,(H,16,17)/b10-9+,12-11+
Mol Wt
229.323
Mol Log P
2.287800000000001
In Ch Ikey
LFYBJVLJNNOYNG-HULFFUFUSA-N
Tcm Name
狭叶青蒿
Tcm Name2
XIA YE QING HAO
Mol2 Path
/TCM_database/2007_3d_all/15445.mol2
Reference
5218
Num Hdonors
1
Tcm Name En
Tarragon
Drug Likeness
0.437
Num Hacceptors
1
Isomeric Smiles
CC#CC#CC/C=C/C=C/C(=O)NCC(C)C
Canonical Smiles
CC#CC#CCC=CC=CC(=O)NCC(C)C
Herb Alias Names
(2E,4E)-N-(2-methylpropyl)undeca-2,4-dien-7,9-diynamideUndeca-2,4-diene-7,9-diynoic acid isobutyl-amideUndeca-2E,4Z-dien-7,9-diynoic acid isobutylamide(2E,4E)-N-isobutylundeca-2,4-diene-7,9-diynamide2,4-undecadiene-7,9-diynamide, N-(2-methylpropyl)-, (2E,4E)-CHEBI:193284402943-09-3LMFA080201922,4-Undecadiene-7,9-diynoic acid isobutylamide
Molecular Weight
229.32 g/mol
Molecular Formula
C15H19NO
Num Rotatable Bonds
5