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Ingredient: 1Target: 2Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 49610
- Core Entity Id
- 92621
- Source Entity Count
- 1
- Preferred Name
- 1,7-diphenyl-5-methoxy-3-heptanone
- Name En
- Pubchem Id
- 26437441
- Smiles Canonical
- CO[C@H](CCc1ccccc1)CC(=O)CCc1ccccc1
- Molecular Formula
- C20H24O2
- Molecular Weight
- 296.4030
- Inchikey
- PVYORFBABSDDNC-HXUWFJFHSA-N
- Inchi
- InChI=1S/C20H24O2/c1-22-20(15-13-18-10-6-3-7-11-18)16-19(21)14-12-17-8-4-2-5-9-17/h2-11,20H,12-16H2,1H3/t20-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.4250
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 26.3000
- Molecular Volume
- 259.3000
- Alogp
- 4.4250
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,7-diphenyl-5-methoxy-3-heptanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,7-diphenyl-5-methoxy-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
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.
高良姜Alpinia officinarum17.温里药(11-13)interior-warming medicinalGAO LIANG JIANGLesser Galangal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN032112TCMBANKIN056519
Etcm Ingredient
1,7-diphenyl-5-methoxy-3-heptanone
Itcmdb Generated
ITX-INGREDIENT-E5F08D5E13E9ITX-INGREDIENT-FA5BB76A404DITX-INGREDIENT-FBF8AF89CD9D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08376
Jx
1.70203
Jy
1.74253
Bic
0.62845
Cic
1.37566
Phi
6.84671
Sic
0.69151
Log D
4.425
Sc 0
22
Sc 1
23
Sc 2
28
Alog P
4.425
Chi 0
15.6231
Chi 1
10.7752
Chi 2
8.77792
Pmi X
81.5289
Energy
31.29
Sc 3 C
4
Sc 3 P
32
Smiles
c1(C([H])([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([H])c([H])c2[H])c([H])c([H])c([H])c([H])c1[H]
Zagreb
102
37 Flag
37
Chi 3 C
0.90104
Chi 3 P
6.81341
Chi V 0
13.2029
Chi V 1
7.90015
Chi V 2
5.61038
C Count
20
Kappa 1
18.3403
Kappa 2
10.7143
Kappa 3
7.42187
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
90.308
Chi 3 Ch
0
Dipole X
0.68023
Dipole Y
-1.10567
Dipole Z
-0.12433
Iac Mean
1.20883
Is Chiral
0
Tcm Name
高良姜
Admet Bbb
0.799
Chi V 3 C
0.45561
Chi V 3 P
3.92182
Es Sum D O
12.116
Es Sum T N
0
E Adj Equ
257.782
E Adj Mag
325.212
Hba Count
2
Hbd Count
0
Iac Total
55.6062
Jurs Rasa
0.93551
Jurs Rncg
0.26215
Jurs Rncs
3.25836
Jurs Rpcg
0.48645
Jurs Rpcs
2.23236
Jurs Rpsa
0.06448
Jurs Sasa
541.652
Jurs Tasa
506.722
Jurs Tpsa
34.9296
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
90.684
Shadow Xz
61.9837
Shadow Yz
27.1127
Shadow Nu
3.94981
Tcm Name2
GAO LIANG JIANG
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/17.温里药(11-13)/高良姜/structure/1,7-diphenyl-5-methoxy-3-heptanone.mol2
Reference
1403
Chi V 3 Ch
0
Dipole Mag
1.30409
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
0
Es Sum Ss O
5.473
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4407
Kappa 2 Am
9.16188
Kappa 3 Am
6.16428
Num Chains
3
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
20.486
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.509
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.281
Es Sum S Ch3
1.694
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-311.236
Jurs Dpsa 3
37.0695
Jurs Fnsa 1
0.7873
Jurs Fnsa 2
-1.14409
Jurs Fnsa 3
-0.06072
Jurs Fpsa 1
0.21269
Jurs Fpsa 2
0.05917
Jurs Fpsa 3
0.00771
Jurs Pnsa 1
426.444
Jurs Pnsa 2
-619.697
Jurs Pnsa 3
-32.8883
Jurs Ppsa 1
115.208
Jurs Ppsa 3
4.18116
Jurs Wnsa 1
230.984
Jurs Wnsa 2
-335.66
Jurs Wnsa 3
-17.814
Jurs Wpsa 1
62.4026
Jurs Wpsa 3
2.26473
Num Pi Bonds
0
Tcm Name En
Alpinia officinarum
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
26.23
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
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.753
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.017
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
4.425
Admet Ext Ppb
4.90161
Es Count Aa Ch
10
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
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
24
Num Ring Bonds
12
Organic Count
22
Rad Of Gyration
4.80821
Shadow Xyfrac
0.57355
Shadow Xzfrac
0.72327
Shadow Yzfrac
0.67732
Strain Energy
30.52
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
296.178
Molecular Sasa
552.1
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.3981
Shadow Ylength
8.59366
Shadow Zlength
4.65797
Level1 Name En
interior-warming medicinal
Admet Bbb Level
0
Molecular Savol
480.58
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.900487
Admet Solubility
-4.572
Minimized Energy
0.77
Molecular Weight
296.180
Molecular Volume
259.3
Molecular Weight
296.403
Num Macro Chains
0
Molecular Formula
C20H24O2
Molecular Formula
C20H24O2
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
9
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.01
Admet Ext Hepatotoxic
-7.4026
Admet Unknown Alog P98
0
Molecular Surface Area
329.96
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.089
Admet Ext Ppb Applicability#Md
9.65145
Fda Maximum Daily Dose (Fdamdd)
0.921
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.0333
Admet Ext Ppb Applicability#Mdpvalue
0.963442
Molecular Fractional Polar Surface Area
0.079
Admet Ext Hepatotoxic Applicability#Md
11.1191
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000281
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.004215
Quantitative Estimate Of Drug Likeness（Qed）
0.692