ITCMDBv1
IngredientID 38712

1,5-bis(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-one

C19H18O5

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38712
Core Entity Id
67229
Source Entity Count
1
Preferred Name
1,5-bis(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-one
Name En
Pubchem Id
131752986
Smiles Canonical
COC1=C(C=CC(=C1)C=CC(=O)C=CC2=CC(=C(C=C2)O)OC)O
Molecular Formula
C19H18O5
Molecular Weight
326.3480
Inchikey
ISIMGBQRFXXNON-FCXRPNKRSA-N
Inchi
InChI=1S/C19H18O5/c1-23-18-11-13(5-9-16(18)21)3-7-15(20)8-4-14-6-10-17(22)19(12-14)24-2/h3-12,21-22H,1-2H3
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
Cas Id
Ob Score
4.2340
Mol Logp
3.4107
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
6
Drug Likeness
0.7960
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
1,5-Bis(4-Hydroxy-3-Methoxyphenyl)-1,4-Pen-Tadien-3-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,5-Bis(4-Hydroxy-3-Methoxyphenyl)-1,4-Pentadien-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,5-Bis(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,5-Bis(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,5-bis(4-hydroxy-3-methoxyphenyl)-1,4-pen-tadien-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,5-bis(4-hydroxy-3-methoxyphenyl)-1,4-pen-tadien-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1E,4E)-1,5-bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1E,4E)-1,5-bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1E,4E)-1,5-bis-(4-Hidroxy-3-methoxyphenyl)-1,4-pentadien-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,5-Bis(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-Bis(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-Bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-Bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-bis(4-hydroxy-3-methoxyphenyl)-1,4-pen-tadien-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
131359-25-6
Role
alias
Source
HERB_v2
Preferred
No
Name
131359-25-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50067028
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50067028
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL128729
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL128729
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001176618
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001176618
Role
alias
Source
itcmdb_public
Preferred
No
Name
Divanillalaceton
Role
alias
Source
HERB_v2
Preferred
No
Name
Divanillalaceton
Role
alias
Source
itcmdb_public
Preferred
No
Name
Go-Y022
Role
alias
Source
HERB_v2
Preferred
No
Name
Go-Y022
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISIMGBQRFXXNON-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
ISIMGBQRFXXNON-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1493282
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1493282
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,5-Bis(4-Hydroxy-3-Methoxyphenyl)-1,4-Pen-Tadien-3-One(1E,4E)-1,5-bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one(1E,4E)-1,5-bis-(4-Hidroxy-3-methoxyphenyl)-1,4-pentadien-3-one1,5-Bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-one131359-25-6BDBM50067028CHEMBL128729DTXSID001176618DivanillalacetonGo-Y022ISIMGBQRFXXNON-UHFFFAOYSA-NSCHEMBL1493282

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001646HBIN001647
Npass
NPC108109NPC224814
Tcmid
2467
Tcmsp
MOL004303
Sym Map
SMIT00962SMIT20135
Pub Chem
1317529864681336474893
Tcmbank
TCMBANKIN035009TCMBANKIN061569
Etcm Ingredient
1,5-Bis(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-one
Itcmdb Generated
ITX-INGREDIENT-3B822848CB51ITX-INGREDIENT-555AD8D7D295ITX-INGREDIENT-96EECA48C041

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C19H18O5/c1-23-18-11-13(5-9-16(18)21)3-7-15(20)8-4-14-6-10-17(22)19(12-14)24-2/h3-12,21-22H,1-2H3InChI=1S/C19H18O5/c1-23-18-11-13(5-9-16(18)21)3-7-15(20)8-4-14-6-10-17(22)19(12-14)24-2/h3-12,21-22H,1-2H3/b7-3+,8-4+
Mol Wt
326.348
Smiles
COC1=C(C=CC(=C1)C=CC(=O)C=CC2=CC(=C(C=C2)O)OC)O
Mol Log P
3.410700000000003
Version
v1,v2v2
In Ch Ikey
ISIMGBQRFXXNON-FCXRPNKRSA-NISIMGBQRFXXNON-UHFFFAOYSA-N
Ob Score
4.2344.2340114.234011176
Suppress
0
Tcm Name
姜黄
Tcm Name2
JIANG HUANG
Mol2 Path
/TCM_database/2007_3d_all/02467.mol2
Reference
4643
Num Hdonors
2
Tcm Name En
Common Turmeric
Drug Likeness
0.796
Num Hacceptors
5
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C(=O)/C=C/C2=CC(=C(C=C2)O)OC)OCOC1=C(C=CC(=C1)C=CC(=O)C=CC2=CC(=C(C=C2)O)OC)O
Molecule Weight
326.37
Canonical Smiles
COC1=C(C=CC(=C1)C=CC(=O)C=CC2=CC(=C(C=C2)O)OC)O
Herb Alias Names
Go-Y022(1E,4E)-1,5-bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-oneCHEMBL1287291,5-Bis(4-hydroxy-3-methoxyphenyl)-1,4-pentadien-3-one1,5-Bis(4-hydroxy-3-methoxyphenyl)penta-1,4-dien-3-oneSCHEMBL1493282DTXSID001176618BDBM50067028131359-25-61,5-Bis-(4-hydroxy-3-methoxy-phenyl)-penta-1,4-dien-3-one
Molecular Weight
326.120
Molecular Weight
326.3 g/mol
Molecule Formula
C19H18O5
Molecular Formula
C19H18O5
Molecular Formula
C19H18O5
Molecular Formula
C19H18O5
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.634
Quantitative Estimate Of Drug Likeness（Qed）
0.796