ITCMDBv1
IngredientID 6993

5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone

C20H24O4

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Herb: 2Ingredient: 1Target: 6Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6993
Core Entity Id
10954
Source Entity Count
1
Preferred Name
5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone
Name En
Pubchem Id
25721349
Smiles Canonical
COc1cc(CC[C@H](CC(=O)CCc2ccccc2)OC)ccc1O
Molecular Formula
C20H24O4
Molecular Weight
328.4080
Inchikey
JHJPDDBIHSFERA-SFHVURJKSA-N
Inchi
InChI=1S/C20H24O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,18,22-23H,7-8,10-11,14H2,1H3
Isomeric Smiles
COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC=CC=C2)O)O
Cas Id
79559-61-8
Ob Score
Mol Logp
3.2863
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
9
Drug Likeness
0.7410
Polar Surface Area
55.7600
Molecular Volume
282.9700
Alogp
3.7580

Names

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

Name
5-Hydroxy-7-(4''-Hydr Oxy-3''-Methoxy-Phenyl)-1-Phenyl-3-Heptanone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5-Hydroxy-7-(4''-Hydr Oxy-3''-Methoxy-Phenyl)-1-Phenyl-3-Heptanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-hydroxy-7-(4''-hydr oxy-3''-methoxy-phenyl)-1-phenyl-3-heptanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-hydroxy-7-(4''-hydroxy-3''- methoxyphenyl)-1-phenyl-3-heptanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
高良姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAO LIANG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Alpinia officinarum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Lesser Galangal; Alpinia officinarum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5-HPH
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-HPH
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-3-heptanone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-3-heptanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-7-(4'-hydroxy-3'-methoxyphenyl)-1-phenyl-3-heptanone (DHPA)
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-7-(4'-hydroxy-3'-methoxyphenyl)-1-phenyl-3-heptanone (DHPA)
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-3-heptanone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-7-(4-hydroxyl-3-methoxyphenyl)-1-phenyl-3-heptanone
Role
alias
Source
TCMBank
Preferred
No
Name
79559-61-8
Role
alias
Source
HERB_v2
Preferred
No
Name
79559-61-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1506910
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1506910
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4878772
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4878772
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001107
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001107
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000876942
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000876942
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL32090
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL32090
Role
alias
Source
itcmdb_public
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

Aliases

Additional names normalized into the restored final schema.

5-Hydroxy-7-(4''-Hydr Oxy-3''-Methoxy-Phenyl)-1-Phenyl-3-Heptanone5-hydroxy-7-(4''-hydroxy-3''- methoxyphenyl)-1-phenyl-3-heptanone高良姜GAO LIANG JIANGAlpinia officinarumLesser Galangal; Alpinia officinarum5-HPH5-Hydroxy-7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-3-heptanone5-Hydroxy-7-(4'-hydroxy-3'-methoxyphenyl)-1-phenyl-3-heptanone (DHPA)5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one5-hydroxy-7-(4-hydroxyl-3-methoxyphenyl)-1-phenyl-3-heptanone79559-61-8CHEMBL1506910CHEMBL4878772MEGxp0_001107MLS000876942SCHEMBL3209017.温里药(11-13)interior-warming medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
79559-61-8
Herb
HBIN011644HBIN011645
Npass
NPC244246
Tcmid
1019031203
Sym Map
SMIT21720
Tcm Id
7667
Pub Chem
257213495318228
Tcmbank
TCMBANKIN035940TCMBANKIN051749TCMBANKIN054001TCMBANKIN054010TCMBANKIN061632
Etcm Ingredient
5-hydroxy-7-(4''-hydroxy-3''- methoxyphenyl)-1-phenyl-3-heptanone
Itcmdb Generated
ITX-INGREDIENT-2F2C77721E3EITX-INGREDIENT-7872B463155CITX-INGREDIENT-78BC528E0ACAITX-INGREDIENT-93CA081C316BITX-INGREDIENT-9F9BE4F46547ITX-INGREDIENT-A7784CA5DC3B

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.772053.78346
Jx
1.699861.75193
Jy
1.754021.81703
Bic
0.750030.75441
Cic
0.81290.86039
Phi
7.122727.79463
Sic
0.814720.8227
Log D
3.7584.166
Sc 0
2425
Sc 1
2526
Sc 2
3233
Type
Other ingredients
Alog P
3.7584.167
Chi 0
17.363618.0707
Chi 1
11.579712.1177
Chi 2
10.09869.92947
In Ch I
InChI=1S/C20H24O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,18,22-23H,7-8,10-11,14H2,1H3InChI=1S/C20H24O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-13,18,22-23H,7-8,10-11,14H2,1H3/t18-/m0/s1
Mol Wt
328.408
Pmi X
103.673106.13578.782579.1247
Cas Id
79559-61-8
Energy
26.4226.6427.4831.62
Sc 3 C
6
Sc 3 P
3739
Smiles
C([H])([H])(c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C(=O)C([H])([H])[C@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])c2c([H])c([H])c(O[H])c(OC([H])([H])[H])c2[H]C([H])([H])(c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])c2c([H])c([H])c(O[H])c(OC([H])([H])[H])c2[H]COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC=CC=C2)O)Oc1([H])c(C([H])([H])C([H])([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])c2c([H])c(OC([H])([H])[H])c(O[H])c([H])c2[H])c([H])c([H])c([H])c1[H]c1([H])c([H])c(C([H])([H])C([H])([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])c2c([H])c([H])c(O[H])c(OC([H])([H])[H])c2[H])c([H])c([H])c1[H]
Zagreb
114118
37 Flag
37
Chi 3 C
1.303411.38796
Chi 3 P
7.660368.08412
Chi V 0
13.942614.9036
Chi V 1
8.177728.177738.56348
Chi V 2
5.927096.13098
C Count
2021
Kappa 1
20.313621.3018
Kappa 2
10.871111.6584
Kappa 3
7.424397.63708
Mol Log P
3.286300000000002
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
93.71498.466
Chi 3 Ch
0
Dipole X
-0.22279-1.49348-3.927430.46906
Dipole Y
-1.99479-3.68804-4.2096-4.36867
Dipole Z
0.468280.735530.780880.78282
Iac Mean
1.310651.32501
In Ch Ikey
JHJPDDBIHSFERA-SFHVURJKSA-NJHJPDDBIHSFERA-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
高良姜
Admet Bbb
-0.0660.248
Chi V 3 C
0.579090.59033
Chi V 3 P
4.0094.32313
Es Sum D O
11.9712.209
Es Sum T N
0
E Adj Equ
297.848311.939
E Adj Mag
384398.93
Hba Count
23
Hbd Count
12
Iac Total
63.600566.8436
Jurs Rasa
0.777230.777890.778480.83016
Jurs Rncg
0.194160.1989
Jurs Rncs
2.163656.649416.777286.8199
Jurs Rpcg
0.25690.27756
Jurs Rpcs
1.489161.810031.87707
Jurs Rpsa
0.169830.221510.22210.22276
Jurs Sasa
573.334573.657575.025587.985
Jurs Tasa
445.616446.582447.307488.124
Jurs Tpsa
127.075127.71899.8602
Num Atoms
2425
Num Bonds
2526
Num Rings
2
Shadow Xy
103.75298.077198.175798.3517
Shadow Xz
61.545162.202662.314863.1168
Shadow Yz
23.199123.212326.270426.9244
Shadow Nu
4.475724.476934.516784.5207
Tcm Name2
GAO LIANG JIANG
V Adj Equ
245.213258.347
V Adj Mag
282.193296.423
Mol2 Path
/TCM_database/17.温里药(11-13)/高良姜/structure/5-hydroxy-7-(4''-hydroxy-3''- methoxyphenyl)-1-phenyl-3-heptanone.mol2/TCM_database/17.温里药(11-13)/高良姜/structure/5-hydroxy-7-(4'-hydroxy-3'-methoxyphenyl)-1-phenyl-3-heptanone.mol2/TCM_database/17.温里药(11-13)/高良姜/structure/5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenyl-3-heptanone.mol2/TCM_database/2003_3d_all/4072.mol2
Reference
435, 5345
Chi V 3 Ch
0
Dipole Mag
4.046364.261454.443834.47366
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
19.6239.636
Es Sum Ss O
10.5955.064
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.330419.3165
Kappa 2 Am
10.0889.32577
Kappa 3 Am
6.198156.42217
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
14.99115.345
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.6072.824
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.0780.221
Es Sum S Ch3
1.4993.175
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-202.026-288.333-291.473-293.487
Jurs Dpsa 3
56.828766.085866.09466.172
Jurs Fnsa 1
0.671790.751450.753440.7558
Jurs Fnsa 2
-1.31809-1.48335-1.48728-1.49194
Jurs Fnsa 3
-0.0823-0.10325-0.10342-0.10351
Jurs Fpsa 1
0.244190.246550.248540.3282
Jurs Fpsa 2
0.119060.120210.121180.1729
Jurs Fpsa 3
0.011690.011830.011860.01435
Jurs Pnsa 1
395.005430.834433.249433.572
Jurs Pnsa 2
-775.012-850.455-855.222-855.86
Jurs Pnsa 3
-48.3899-59.2896-59.3676-59.3762
Jurs Ppsa 1
140.085141.776142.5192.979
Jurs Ppsa 3
6.709536.804426.804448.43881
Jurs Wnsa 1
232.257247.012248.722249.129
Jurs Wnsa 2
-455.695-487.595-490.971-491.774
Jurs Wnsa 3
-28.4525-33.9927-34.0616-34.1378
Jurs Wpsa 1
113.46980.360981.524681.7004
Jurs Wpsa 3
3.848973.90123.912724.96189
Num Pi Bonds
0
Tcm Name En
Alpinia officinarumLesser Galangal; Alpinia officinarum
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
55.97667.861
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
12
Es Count Ss O
12
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.4783.253
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.095-0.646
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
12
Admet Alog P98
3.7584.167
Admet Ext Ppb
1.756031.81204
Drug Likeness
0.741
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
0
Es Count Dss C
1
Es Count S Ch3
12
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
2426
Num Ring Bonds
12
Organic Count
2425
Rad Of Gyration
5.334245.504695.531655.53629
Shadow Xyfrac
0.591590.608120.66380.66621
Shadow Xzfrac
0.725410.728660.730510.7415
Shadow Yzfrac
0.703340.71280.71564
Strain Energy
30.0930.331.2231.24
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
328.167342.183
Molecular Sasa
571.371597.921
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.539419.549319.584219.6078
Shadow Ylength
7.555327.557848.473648.70105
Shadow Zlength
4.332114.34114.365644.36666
Level1 Name En
interior-warming medicinal
Admet Bbb Level
12
Isomeric Smiles
COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC=CC=C2)O)OCOC1=C(C=CC(=C1)CC[C@@H](CC(=O)CCC2=CC=CC=C2)O)O
Molecular Savol
498.845520.531
Num Atom Classes
2223
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.56495-2.31116
Admet Solubility
-3.216-3.929
Canonical Smiles
COC1=C(C=CC(=C1)CCC(CC(=O)CCC2=CC=CC=C2)O)O
Herb Alias Names
79559-61-85-Hydroxy-7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-3-heptanone5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylheptan-3-one5-Hydroxy-7-(4'-hydroxy-3'-methoxyphenyl)-1-phenyl-3-heptanone (DHPA)5-HPHSCHEMBL32090MLS000876942MEGxp0_001107CHEMBL1506910
Minimized Energy
-3.66-3.67-3.740.38
Molecular Weight
328.170
Molecular Volume
282.97283.31287.09294.97
Molecular Weight
328.402328.4g/mol342.429
Num Macro Chains
0
Molecular Formula
C20H24O4
Molecular Formula
C20H24O4C21H26O4
Molecular Formula
C20H24O4
Num Rotatable Bonds
9
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
2425
Num Explicit Bonds
2526
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
109
Molecular Polar Sasa
120.52491.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.871-5.531
Admet Ext Hepatotoxic
-8.70217-9.36413
Admet Unknown Alog P98
0
Molecular Surface Area
352.56376.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
12
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
55.7666.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.1520.21
Admet Ext Ppb Applicability#Md
11.02911.6004
Fda Maximum Daily Dose (Fdamdd)
0.916
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.899216.0718
Admet Ext Ppb Applicability#Mdpvalue
0.209470.471631
Molecular Fractional Polar Surface Area
0.1480.189
Admet Ext Hepatotoxic Applicability#Md
12.658713.3706
Admet Ext Cyp2 D6 Applicability#Mdpvalue
00.0000033e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
00.0000099e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.741