ITCMDBv1
IngredientID 15

20(s)-hydroxy-25-melhoxydainmar-23-en-3-one

C13H9NO3S

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Herb: 1Ingredient: 1Target: 8Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15
Core Entity Id
156
Source Entity Count
1
Preferred Name
20(s)-hydroxy-25-melhoxydainmar-23-en-3-one
Name En
Pubchem Id
5377530
Smiles Canonical
C1=CSC(=C1)C=CC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
Molecular Formula
C13H9NO3S
Molecular Weight
259.2860
Inchikey
QZLINQZBUKTXIZ-BQYQJAHWSA-N
Inchi
InChI=1S/C13H9NO3S/c15-13(8-7-12-2-1-9-18-12)10-3-5-11(6-4-10)14(16)17/h1-9H/b8-7+
Isomeric Smiles
C1=CSC(=C1)/C=C/C(=O)C2=CC=C(C=C2)[N+](=O)[O-]
Cas Id
Ob Score
Mol Logp
3.5524
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
4
Drug Likeness
0.3650
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
20(S)-hydroxy-25-melhoxydainmar-23-en-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
20(s)-hydroxy-25-melhoxydainmar-23-en-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
20(s)-hydroxy-25-melhoxydainmar-23-en-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(E)-1-(4-nitrophenyl)-3-thiophen-2-ylprop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-(4-nitrophenyl)-3-thiophen-2-ylprop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(4-(Hydroxy(oxido)amino)phenyl)-3-(2-thienyl)-2-propen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(4-(Hydroxy(oxido)amino)phenyl)-3-(2-thienyl)-2-propen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(4-NITROPHENYL)-3-(2-THIENYL)-2-PROPEN-1-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(4-NITROPHENYL)-3-(2-THIENYL)-2-PROPEN-1-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(4-Nitrophenyl)-3-(2-thienyl)-prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(4-Nitrophenyl)-3-(2-thienyl)-prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(4-Nitrophenyl)-3-(thiophen-2-yl)prop-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(4-Nitrophenyl)-3-(thiophen-2-yl)prop-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2'-Thienylidene-4-nitroacetophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2'-Thienylidene-4-nitroacetophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-Nitro-3-(2-thienyl)acrylophenone
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-Nitro-3-(2-thienyl)acrylophenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6028-92-8
Role
alias
Source
HERB_v2
Preferred
No
Name
6028-92-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00022531
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00022531
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC657760
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC657760
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(E)-1-(4-nitrophenyl)-3-thiophen-2-ylprop-2-en-1-one1-(4-(Hydroxy(oxido)amino)phenyl)-3-(2-thienyl)-2-propen-1-one1-(4-NITROPHENYL)-3-(2-THIENYL)-2-PROPEN-1-ONE1-(4-Nitrophenyl)-3-(2-thienyl)-prop-2-en-1-one1-(4-Nitrophenyl)-3-(thiophen-2-yl)prop-2-en-1-one2'-Thienylidene-4-nitroacetophenone4'-Nitro-3-(2-thienyl)acrylophenone6028-92-8MFCD00022531NSC657760

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003508
Npass
NPC130655
Tcmid
34518
Pub Chem
5377530
Tcmbank
TCMBANKIN019056

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C13H9NO3S/c15-13(8-7-12-2-1-9-18-12)10-3-5-11(6-4-10)14(16)17/h1-9H/b8-7+
Mol Wt
259.286
Smiles
C1=CSC(=C1)C=CC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
Mol Log P
3.552400000000002
In Ch Ikey
QZLINQZBUKTXIZ-BQYQJAHWSA-N
Num Hdonors
0
Drug Likeness
0.365
Num Hacceptors
4
Isomeric Smiles
C1=CSC(=C1)/C=C/C(=O)C2=CC=C(C=C2)[N+](=O)[O-]
Canonical Smiles
C1=CSC(=C1)C=CC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
Herb Alias Names
6028-92-81-(4-Nitrophenyl)-3-(2-thienyl)-prop-2-en-1-one1-(4-Nitrophenyl)-3-(thiophen-2-yl)prop-2-en-1-one1-(4-NITROPHENYL)-3-(2-THIENYL)-2-PROPEN-1-ONENSC657760(E)-1-(4-nitrophenyl)-3-thiophen-2-ylprop-2-en-1-one2'-Thienylidene-4-nitroacetophenone4'-Nitro-3-(2-thienyl)acrylophenone1-(4-(Hydroxy(oxido)amino)phenyl)-3-(2-thienyl)-2-propen-1-oneMFCD00022531
Molecular Formula
C13H9NO3S
Molecular Formula
C13H9NO3S
Num Rotatable Bonds
4