ITCMDBv1
IngredientID 8114

7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-hept-4-en-3-one

C20H22O3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8114
Core Entity Id
12192
Source Entity Count
1
Preferred Name
7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-hept-4-en-3-one
Name En
Pubchem Id
5318278
Smiles Canonical
COC1=C(C=CC(=C1)CCC=CC(=O)CCC2=CC=CC=C2)O
Molecular Formula
C20H22O3
Molecular Weight
310.3930
Inchikey
NOHMOWQGVDSLNY-UXBLZVDNSA-N
Inchi
InChI=1S/C20H22O3/c1-23-20-15-17(12-14-19(20)22)9-5-6-10-18(21)13-11-16-7-3-2-4-8-16/h2-4,6-8,10,12,14-15,22H,5,9,11,13H2,1H3/b10-6+
Isomeric Smiles
COC1=C(C=CC(=C1)CC/C=C/C(=O)CCC2=CC=CC=C2)O
Cas Id
Ob Score
Mol Logp
4.0915
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
8
Drug Likeness
0.7470
Polar Surface Area
46.5300
Molecular Volume
257.5900
Alogp
4.8370

Names

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

Name
7-(4''-Hydroxy-3''-Methoxyphenyl)-1-Phenyl-Hept-4-En-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-(4''-Hydroxy-3''-methoxyphenyl)-1-phenyl-hept-4-en-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-hept-4-en-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-hept-4-en-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-hept-4-en-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4E)-7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4E)-7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-7-(4-hydroxy-3-methoxy-phenyl)-1-phenyl-hept-4-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-4E-heptene-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-4E-heptene-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(4-Hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-(4-Hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one (DPHB)
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one (DPHB)
Role
alias
Source
itcmdb_public
Preferred
No
Name
79559-60-7
Role
alias
Source
HERB_v2
Preferred
No
Name
79559-60-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 5760976
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 5760976
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66034
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66034
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL594765
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL594765
Role
alias
Source
itcmdb_public
Preferred
No
Name
高良姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Alpinia officinarum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1-phenyl-7-(4-hydroxy-3-methoxyphenyl)-4E-en-3-heptanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
GAO LIANG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lesser Galangal
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(4E)-7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one(E)-7-(4-hydroxy-3-methoxy-phenyl)-1-phenyl-hept-4-en-3-one(E)-7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-4E-heptene-3-one7-(4-Hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one (DPHB)79559-60-7BRN 5760976CHEBI:66034CHEMBL594765高良姜Alpinia officinarum17.温里药(11-13)interior-warming medicinal1-phenyl-7-(4-hydroxy-3-methoxyphenyl)-4E-en-3-heptanoneGAO LIANG JIANGLesser Galangal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN012938
Npass
NPC179777
Tcmid
10450
Sym Map
SMIT21955
Pub Chem
5318278
Tcmbank
TCMBANKIN015523TCMBANKIN054016TCMBANKIN025700TCMBANKIN007007TCMBANKIN050556TCMBANKIN051750
Etcm Ingredient
7-(4''-Hydroxy-3''-methoxyphenyl)-1-phenyl-hept-4-en-3-one(4E)-7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one
Itcmdb Generated
ITX-INGREDIENT-008A1ED6998AITX-INGREDIENT-A248B59DAF00ITX-INGREDIENT-EA9BC5F5AF9DITX-INGREDIENT-F98AE805FC55ITX-INGREDIENT-8AEDC44154F7ITX-INGREDIENT-ABB3BDF92E27ITX-INGREDIENT-D97CB97B8EBBITX-INGREDIENT-368286A69C1F

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.67531
Jx
1.71248
Jy
1.75576
Bic
0.73506
Cic
0.84825
Phi
6.72649
Sic
0.81248
Log D
4.836
Sc 0
23
Sc 1
24
Sc 2
30
Type
Other ingredients
Alog P
4.837
Chi 0
16.4934
Chi 1
11.1859
Chi 2
9.2957
In Ch I
InChI=1S/C20H22O3/c1-23-20-15-17(12-14-19(20)22)9-5-6-10-18(21)13-11-16-7-3-2-4-8-16/h2-4,6-8,10,12,14-15,22H,5,9,11,13H2,1H3/b10-6+
Mol Wt
310.393
Pmi X
68.6688
Energy
26.5
Sc 3 C
5
Sc 3 P
35
Smiles
COC1=C(C=CC(=C1)CCC=CC(=O)CCC2=CC=CC=C2)O
Zagreb
108
37 Flag
37
Chi 3 C
1.09929
Chi 3 P
7.3472
Chi V 0
13.3656
Chi V 1
7.77973
Chi V 2
5.39915
C Count
20
Kappa 1
19.3264
Kappa 2
10.78
Kappa 3
7.18367
Mol Log P
4.091500000000004
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
93.368
Chi 3 Ch
0
Dipole X
0.77818
Dipole Y
-4.11826
Dipole Z
-0.0001
Iac Mean
1.28516
In Ch Ikey
NOHMOWQGVDSLNY-UXBLZVDNSA-N
Is Chiral
0
Suppress
0
Tcm Name
高良姜
Admet Bbb
0.597
Chi V 3 C
0.44251
Chi V 3 P
3.65045
Es Sum D O
11.832
Es Sum T N
0
E Adj Equ
277.67
E Adj Mag
354.413
Hba Count
2
Hbd Count
1
Iac Total
57.8324
Jurs Rasa
0.82094
Jurs Rncg
0.21236
Jurs Rncs
10.0116
Jurs Rpcg
0.3713
Jurs Rpcs
2.6904
Jurs Rpsa
0.17905
Jurs Sasa
563.696
Jurs Tasa
462.764
Jurs Tpsa
100.932
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
95.5976
Shadow Xz
55.9451
Shadow Yz
20.4132
Shadow Nu
5.69997
Tcm Name2
GAO LIANG JIANG
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/17.温里药(11-13)/高良姜/structure/7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-hept-4-en-3-one.mol2
Reference
435
Chi V 3 Ch
0
Dipole Mag
4.19113
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
9.548
Es Sum Ss O
5.081
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.129
Kappa 2 Am
9.03199
Kappa 3 Am
5.81337
Num Hdonors
1
Num Chains
4
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
15.336
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.875
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.576
Es Sum Dss C
0.15
Es Sum S Ch3
1.531
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-354.051
Jurs Dpsa 3
55.9771
Jurs Fnsa 1
0.81404
Jurs Fnsa 2
-1.37307
Jurs Fnsa 3
-0.08936
Jurs Fpsa 1
0.18595
Jurs Fpsa 2
0.07773
Jurs Fpsa 3
0.00994
Jurs Pnsa 1
458.874
Jurs Pnsa 2
-773.992
Jurs Pnsa 3
-50.3693
Jurs Ppsa 1
104.822
Jurs Ppsa 3
5.6078
Jurs Wnsa 1
258.665
Jurs Wnsa 2
-436.296
Jurs Wnsa 3
-28.393
Jurs Wpsa 1
59.0879
Jurs Wpsa 3
3.16109
Num Pi Bonds
0
Tcm Name En
Alpinia officinarum
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
47.046
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.899
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
3
Num H Donors
1
Admet Alog P98
4.837
Admet Ext Ppb
1.89208
Drug Likeness
0.747
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
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
3
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
12
Organic Count
23
Rad Of Gyration
5.59234
Shadow Xyfrac
0.64604
Shadow Xzfrac
0.84879
Shadow Yzfrac
0.78632
Strain Energy
29.71
Es Count Ss Ch2
4
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
310.157
Molecular Sasa
559.683
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.3827
Shadow Ylength
7.63425
Shadow Zlength
3.40049
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
COC1=C(C=CC(=C1)CC/C=C/C(=O)CCC2=CC=CC=C2)O
Molecular Savol
491.29
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.332167
Admet Solubility
-4.533
Canonical Smiles
COC1=C(C=CC(=C1)CCC=CC(=O)CCC2=CC=CC=C2)O
Herb Alias Names
79559-60-7(E)-7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one(4E)-7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one7-(4-Hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-oneCHEMBL594765CHEBI:66034(E)-7-(4-hydroxy-3-methoxy-phenyl)-1-phenyl-hept-4-en-3-one7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-4E-heptene-3-one7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one (DPHB)BRN 5760976
Minimized Energy
-3.21
Molecular Weight
310.160
Molecular Volume
257.59
Molecular Weight
310.387
Num Macro Chains
0
Molecular Formula
C20H22O3
Molecular Formula
C20H22O3
Molecular Formula
C20H22O3
Num Rotatable Bonds
8
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
8
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.846
Admet Ext Hepatotoxic
-8.40893
Admet Unknown Alog P98
0
Molecular Surface Area
337.27
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.151
Admet Ext Ppb Applicability#Md
11.7139
Fda Maximum Daily Dose (Fdamdd)
0.142
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.3589
Admet Ext Ppb Applicability#Mdpvalue
0.170453
Molecular Fractional Polar Surface Area
0.137
Admet Ext Hepatotoxic Applicability#Md
11.8708
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000129
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000272
Quantitative Estimate Of Drug Likeness（Qed）
0.747