ITCMDBv1
IngredientID 39445

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

C18H16O4

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39445
Core Entity Id
73667
Source Entity Count
1
Preferred Name
(1e,4e)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one
Name En
Pubchem Id
10469828
Smiles Canonical
COC1=C(C=CC(=C1)C=CC(=O)C=CC2=CC=C(C=C2)O)O
Molecular Formula
C18H16O4
Molecular Weight
296.3220
Inchikey
QVRYUUYYIWAQHV-LUZURFALSA-N
Inchi
InChI=1S/C18H16O4/c1-22-18-12-14(6-11-17(18)21)5-10-16(20)9-4-13-2-7-15(19)8-3-13/h2-12,19,21H,1H3/b9-4+,10-5+
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C(=O)/C=C/C2=CC=C(C=C2)O)O
Cas Id
Ob Score
3.9550
Mol Logp
3.4021
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
5
Drug Likeness
0.8300
Polar Surface Area
66.7600
Molecular Volume
230.1500
Alogp
3.6590

Names

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

Name
(1E,4E)-1-(4-Hydroxy-3-Methoxyphenyl)-5-(4-Hydroxyphenyl)-1,4-Pentadien-3-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1E,4E)-1-(4-Hydroxy-3-Methoxyphenyl)-5-(4-Hydroxyphenyl)-1,4-Pentadien-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1E,4E)-1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1E,4E)-1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1e,4e)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1e,4e)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1e,4e)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxy phenyl-)-penta-1,4-dien-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1e,4e)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxy phenyl-)-penta-1,4-dien-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
148625-88-1
Role
alias
Source
HERB_v2
Preferred
No
Name
148625-88-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2398585
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2398585
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101138794
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101138794
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17019805
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17019805
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxy-phenyl)-1,4-pentadiene-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
姜黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIANG HUANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1e,4e)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxy phenyl-)-penta-1,4-dien-3-one148625-88-1CHEMBL2398585DTXSID101138794SCHEMBL170198051-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxy-phenyl)-1,4-pentadiene-3-one姜黄JIANG HUANG8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN002504
Tcmsp
MOL004332
Sym Map
SMIT06269
Pub Chem
10469828
Tcmbank
TCMBANKIN018623TCMBANKIN027889
Etcm Ingredient
(1E,4E)-1-(4-Hydroxy-3-methoxyphenyl)-5-(4-hydroxyphenyl)-1,4-pentadien-3-one1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxy-phenyl)-1,4-pentadiene-3-one
Itcmdb Generated
ITX-INGREDIENT-4D1AE25A2D3AITX-INGREDIENT-738F436FFE1AITX-INGREDIENT-DDB8B9863286

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.20898
Jx
1.98475
Jy
2.04708
Bic
0.64179
Cic
1.25044
Phi
5.3824
Sic
0.71959
Log D
3.655
Sc 0
22
Sc 1
23
Sc 2
30
Type
Other ingredients
Alog P
3.659
Chi 0
15.9494
Chi 1
10.5797
Chi 2
9.21046
In Ch I
InChI=1S/C18H16O4/c1-22-18-12-14(6-11-17(18)21)5-10-16(20)9-4-13-2-7-15(19)8-3-13/h2-12,19,21H,1H3/b9-4+,10-5+
Mol Wt
296.322
Pmi X
74.8419
Energy
26.87
Sc 3 C
6
Sc 3 P
35
Smiles
c1(OC([H])([H])[H])c([H])c(\C([H])=C([H])\C(\C([H])=C([H])\c2c([H])c([H])c(O[H])c([H])c2[H])=O)c([H])c([H])c1O[H]
Zagreb
106
37 Flag
37
Chi 3 C
1.38796
Chi 3 P
7.2663
Chi V 0
12.0618
Chi V 1
6.64447
Chi V 2
4.59185
C Count
18
Kappa 1
18.3403
Kappa 2
9.33333
Kappa 3
6.20408
Mol Log P
3.402100000000003
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
87.028
Chi 3 Ch
0
Dipole X
4.23454
Dipole Y
0.75451
Dipole Z
0.00042
Iac Mean
1.37796
In Ch Ikey
QVRYUUYYIWAQHV-LUZURFALSA-N
Is Chiral
0
Ob Score
3.9553.9550866263.955087
Suppress
0
Tcm Name
姜黄
Admet Bbb
-0.097
Chi V 3 C
0.4585
Chi V 3 P
2.97696
Es Sum D O
11.774
Es Sum T N
0
E Adj Equ
269.87
E Adj Mag
354.413
Hba Count
2
Hbd Count
2
Iac Total
52.3626
Jurs Rasa
0.70479
Jurs Rncg
0.20002
Jurs Rncs
10.5443
Jurs Rpcg
0.3575
Jurs Rpcs
2.67673
Jurs Rpsa
0.2952
Jurs Sasa
527.741
Jurs Tasa
371.95
Jurs Tpsa
155.791
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
88.6524
Shadow Xz
51.1699
Shadow Yz
20.4089
Shadow Nu
5.26291
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/姜黄/structure/1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxy-phenyl)-1,4-pentadiene-3-one.mol2
Chi V 3 Ch
0
Dipole Mag
4.30123
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
18.673
Es Sum Ss O
5.004
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.8513
Kappa 2 Am
7.47025
Kappa 3 Am
4.76776
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
11.384
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.17
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.192
Es Sum Dss C
-0.167
Es Sum S Ch3
1.466
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-344.664
Jurs Dpsa 3
69.3889
Jurs Fnsa 1
0.82654
Jurs Fnsa 2
-1.49146
Jurs Fnsa 3
-0.12024
Jurs Fpsa 1
0.17345
Jurs Fpsa 2
0.08645
Jurs Fpsa 3
0.01124
Jurs Pnsa 1
436.202
Jurs Pnsa 2
-787.099
Jurs Pnsa 3
-63.4544
Jurs Ppsa 1
91.5384
Jurs Ppsa 3
5.93455
Jurs Wnsa 1
230.202
Jurs Wnsa 2
-415.385
Jurs Wnsa 3
-33.4875
Jurs Wpsa 1
48.3086
Jurs Wpsa 3
3.1319
Num Pi Bonds
0
Tcm Name En
JIANG HUANG
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
Admet Psa 2 D
67.861
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
3.659
Admet Ext Ppb
-0.806296
Drug Likeness
0.83
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
1
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
12
Organic Count
22
Rad Of Gyration
4.44063
Shadow Xyfrac
0.649
Shadow Xzfrac
0.84074
Shadow Yzfrac
0.78632
Strain Energy
29.75
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
296.105
Molecular Sasa
513.298
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.8974
Shadow Ylength
7.63227
Shadow Zlength
3.40065
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/C(=O)/C=C/C2=CC=C(C=C2)O)O
Molecular Savol
457.113
Molecule Weight
296.34
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.63173
Admet Solubility
-3.561
Canonical Smiles
COC1=C(C=CC(=C1)C=CC(=O)C=CC2=CC=C(C=C2)O)O
Herb Alias Names
148625-88-1CHEMBL2398585SCHEMBL17019805DTXSID101138794(1e,4e)-1-(4-hydroxy-3-methoxyphenyl)-5-(4-hydroxy phenyl-)-penta-1,4-dien-3-one
Minimized Energy
-2.88
Molecular Weight
296.100
Molecular Volume
230.15
Molecular Weight
296.34
Num Macro Chains
0
Molecular Formula
C18H16O4
Molecular Formula
C18H16O4
Molecular Formula
C18H16O4
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.752
Admet Ext Hepatotoxic
-6.68243
Admet Unknown Alog P98
0
Molecular Surface Area
308.81
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.234
Admet Ext Ppb Applicability#Md
11.0127
Fda Maximum Daily Dose (Fdamdd)
0.698
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.0649
Admet Ext Ppb Applicability#Mdpvalue
0.480129
Molecular Fractional Polar Surface Area
0.216
Admet Ext Hepatotoxic Applicability#Md
9.46854
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002561
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.243506
Quantitative Estimate Of Drug Likeness（Qed）
0.830