ITCMDBv1
IngredientID 44054

1-(4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4E-en-3-heptanone

C20H22O4

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
Ingredient: 1Target: 1Links: 2
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
44054
Core Entity Id
87065
Source Entity Count
1
Preferred Name
1-(4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4E-en-3-heptanone
Name En
Pubchem Id
637455
Smiles Canonical
COc1cc(CC/C=C/C(=O)CCc2ccc(O)cc2)ccc1O
Molecular Formula
C20H22O4
Molecular Weight
326.3860
Inchikey
KEOOCMNDBQQASK-HWKANZROSA-N
Inchi
InChI=1S/C20H22O4/c1-24-20-14-16(9-13-19(20)23)4-2-3-5-17(21)10-6-15-7-11-18(22)12-8-15/h3,5,7-9,11-14,22-23H,2,4,6,10H2,1H3/b5-3+
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
4.5950
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
8
Drug Likeness
Polar Surface Area
66.7600
Molecular Volume
263.4200
Alogp
4.5950

Names

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

Name
1-(4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4E-en-3-heptanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-(4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4E-en-3-heptanone
Role
preferred
Source
TCMBank
Preferred
Yes
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

Aliases

Additional names normalized into the restored final schema.

高良姜Alpinia officinarum17.温里药(11-13)interior-warming medicinal

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN013672
Etcm Ingredient
1-(4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4E-en-3-heptanone
Itcmdb Generated
ITX-INGREDIENT-A7F79EACEF5FITX-INGREDIENT-D774A3EB6B68

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.57393
Jx
1.71015
Jy
1.75982
Bic
0.70849
Cic
1.01102
Phi
6.87561
Sic
0.77949
Log D
4.593
Sc 0
24
Sc 1
25
Sc 2
32
Alog P
4.595
Chi 0
17.3636
Chi 1
11.5797
Chi 2
9.91756
Pmi X
74.0482
Energy
26.85
Sc 3 C
6
Sc 3 P
37
Smiles
c1([H])c([H])c(C([H])([H])C([H])([H])C(=O)\C([H])=C([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])c1O[H]
Zagreb
114
37 Flag
37
Chi 3 C
1.38796
Chi 3 P
7.75789
Chi V 0
13.7355
Chi V 1
7.91402
Chi V 2
5.58
C Count
20
Kappa 1
20.3136
Kappa 2
10.8711
Kappa 3
7.42439
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
95.062
Chi 3 Ch
0
Dipole X
-3.01142
Dipole Y
-3.08831
Dipole Z
0.00021
Iac Mean
1.33777
Is Chiral
0
Tcm Name
高良姜
Admet Bbb
0.192
Chi V 3 C
0.51704
Chi V 3 P
3.74397
Es Sum D O
11.85
Es Sum T N
0
E Adj Equ
297.848
E Adj Mag
384
Hba Count
2
Hbd Count
2
Iac Total
61.5378
Jurs Rasa
0.73584
Jurs Rncg
0.18801
Jurs Rncs
9.7905
Jurs Rpcg
0.31721
Jurs Rpcs
2.37511
Jurs Rpsa
0.26415
Jurs Sasa
584.904
Jurs Tasa
430.4
Jurs Tpsa
154.505
Num Atoms
24
Num Bonds
25
Num Rings
2
Shadow Xy
99.0895
Shadow Xz
59.1181
Shadow Yz
20.5296
Shadow Nu
6.03649
V Adj Equ
245.213
V Adj Mag
282.193
Mol2 Path
/TCM_database/17.温里药(11-13)/高良姜/structure/1-(4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-4E-en-3-heptanone.mol2
Chi V 3 Ch
0
Dipole Mag
4.31349
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
18.769
Es Sum Ss O
5.073
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.0742
Kappa 2 Am
9.12984
Kappa 3 Am
6.0448
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
12.159
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.898
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.496
Es Sum Dss C
0.089
Es Sum S Ch3
1.519
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-359.319
Jurs Dpsa 3
71.1585
Jurs Fnsa 1
0.80716
Jurs Fnsa 2
-1.54948
Jurs Fnsa 3
-0.11133
Jurs Fpsa 1
0.19283
Jurs Fpsa 2
0.09435
Jurs Fpsa 3
0.01032
Jurs Pnsa 1
472.112
Jurs Pnsa 2
-906.298
Jurs Pnsa 3
-65.1174
Jurs Ppsa 1
112.793
Jurs Ppsa 3
6.04105
Jurs Wnsa 1
276.14
Jurs Wnsa 2
-530.097
Jurs Wnsa 3
-38.0875
Jurs Wpsa 1
65.973
Jurs Wpsa 3
3.53343
Num Pi Bonds
0
Tcm Name En
Alpinia officinarum
Level1 Name
17.温里药(11-13)
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
2.642
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
4.595
Admet Ext Ppb
-2.85004
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
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 Fragments
1
Num Hydrogens
22
Num Ring Bonds
12
Organic Count
24
Rad Of Gyration
5.60893
Shadow Xyfrac
0.63592
Shadow Xzfrac
0.84681
Shadow Yzfrac
0.79532
Strain Energy
30.16
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
326.152
Molecular Sasa
569.318
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.5285
Shadow Ylength
7.59041
Shadow Zlength
3.40073
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Molecular Savol
500.422
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.70069
Admet Solubility
-4.04
Minimized Energy
-3.31
Molecular Weight
326.150
Molecular Volume
263.42
Molecular Weight
326.386
Num Macro Chains
0
Molecular Formula
C20H22O4
Molecular Formula
C20H22O4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
8
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.352
Admet Ext Hepatotoxic
-6.90201
Admet Unknown Alog P98
0
Molecular Surface Area
348.6
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.211
Admet Ext Ppb Applicability#Md
10.9993
Fda Maximum Daily Dose (Fdamdd)
0.272
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.8882
Admet Ext Ppb Applicability#Mdpvalue
0.487126
Molecular Fractional Polar Surface Area
0.191
Admet Ext Hepatotoxic Applicability#Md
10.852
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3.5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.009818
Quantitative Estimate Of Drug Likeness（Qed）
0.724