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Herb: 1Ingredient: 1Target: 5Links: 11
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 48177
- Core Entity Id
- 91188
- Source Entity Count
- 1
- Preferred Name
- (5R)-5-hydroxy-1,7-diphenylheptan-3-one
- Name En
- Pubchem Id
- 46213118
- Smiles Canonical
- O=C(CCc1ccccc1)C[C@H](O)CCc1ccccc1
- Molecular Formula
- C19H22O2
- Molecular Weight
- 282.3770
- Inchikey
- CCNKTMMNRPJQHV-GOSISDBHSA-N
- Inchi
- InChI=1S/C19H22O2/c20-18(13-11-16-7-3-1-4-8-16)15-19(21)14-12-17-9-5-2-6-10-17/h1-10,18,20H,11-15H2/t18-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.0170
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 8
- Drug Likeness
- Polar Surface Area
- 37.2900
- Molecular Volume
- 241.1200
- Alogp
- 4.0170
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(5R)-5-hydroxy-1,7-diphenylheptan-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(5R)-5-hydroxy-1,7-diphenylheptan-3-one
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
5-hydroxy-1,7-diphenyl-3-heptanone
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
高良姜Alpinia officinarum17.温里药(11-13)interior-warming medicinal5-hydroxy-1,7-diphenyl-3-heptanone
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN027553TCMBANKIN053977
Etcm Ingredient
(5R)-5-hydroxy-1,7-diphenylheptan-3-one
Itcmdb Generated
ITX-INGREDIENT-AA3864412726ITX-INGREDIENT-C56E8ACF4927ITX-INGREDIENT-FECAFE217DB0
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.95114
Jx
1.65119
Jy
1.67971
Bic
0.60748
Cic
1.44117
Phi
6.16693
Sic
0.67188
Log D
4.017
Sc 0
21
Sc 1
22
Sc 2
27
Alog P
4.017
Chi 0
14.916
Chi 1
10.2372
Chi 2
8.60881
Pmi X
56.3047
Energy
25.87
Sc 3 C
4
Sc 3 P
30
Smiles
c1(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([H])c([H])c2[H])c([H])c([H])c([H])c([H])c1[H]
Zagreb
98
37 Flag
37
Chi 3 C
0.98559
Chi 3 P
6.38965
Chi V 0
12.2418
Chi V 1
7.5144
Chi V 2
5.40649
C Count
19
Kappa 1
17.3554
Kappa 2
9.90397
Kappa 3
7.19999
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
85.557
Chi 3 Ch
0
Dipole X
-0.17213
Dipole Y
-1.18089
Dipole Z
-0.51959
Iac Mean
1.22119
Is Chiral
0
Tcm Name
高良姜
Admet Bbb
0.484
Chi V 3 C
0.46686
Chi V 3 P
3.60769
Es Sum D O
11.878
Es Sum T N
0
E Adj Equ
244.243
E Adj Mag
310.764
Hba Count
1
Hbd Count
1
Iac Total
52.5113
Jurs Rasa
0.87822
Jurs Rncg
0.26799
Jurs Rncs
9.18855
Jurs Rpcg
0.56631
Jurs Rpcs
3.69303
Jurs Rpsa
0.12177
Jurs Sasa
520.881
Jurs Tasa
457.451
Jurs Tpsa
63.4305
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
86.0828
Shadow Xz
58.4532
Shadow Yz
21.6511
Shadow Nu
4.24667
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/17.温里药(11-13)/高良姜/structure/(5R)-5-hydroxy-1,7-diphenylheptan-3-one.mol2
Chi V 3 Ch
0
Dipole Mag
1.30156
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
9.957
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.4587
Kappa 2 Am
8.37754
Kappa 3 Am
5.92249
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
20.041
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.373
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.138
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-394.321
Jurs Dpsa 3
46.2254
Jurs Fnsa 1
0.87851
Jurs Fnsa 2
-1.28713
Jurs Fnsa 3
-0.08393
Jurs Fpsa 1
0.12148
Jurs Fpsa 2
0.02903
Jurs Fpsa 3
0.00481
Jurs Pnsa 1
457.601
Jurs Pnsa 2
-670.44
Jurs Pnsa 3
-43.7159
Jurs Ppsa 1
63.2799
Jurs Ppsa 3
2.50946
Jurs Wnsa 1
238.356
Jurs Wnsa 2
-349.22
Jurs Wnsa 3
-22.7708
Jurs Wpsa 1
32.9613
Jurs Wpsa 3
1.30713
Num Pi Bonds
0
Tcm Name En
Alpinia officinarum
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
38.116
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.978
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.534
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
4.017
Admet Ext Ppb
5.61143
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
0
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
21
Rad Of Gyration
4.84835
Shadow Xyfrac
0.66908
Shadow Xzfrac
0.73666
Shadow Yzfrac
0.71464
Strain Energy
28.93
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
282.162
Molecular Sasa
525.55
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.3567
Shadow Ylength
7.00877
Shadow Zlength
4.32261
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Molecular Savol
458.894
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.215925
Admet Solubility
-3.678
Minimized Energy
-3.06
Molecular Weight
282.160
Molecular Volume
241.12
Molecular Weight
282.377
Num Macro Chains
0
Molecular Formula
C19H22O2
Molecular Formula
C19H22O2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
8
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-5.344
Admet Ext Hepatotoxic
-8.05857
Admet Unknown Alog P98
0
Molecular Surface Area
305.87
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.15
Admet Ext Ppb Applicability#Md
8.70532
Fda Maximum Daily Dose (Fdamdd)
0.900
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.6585
Admet Ext Ppb Applicability#Mdpvalue
0.999189
Molecular Fractional Polar Surface Area
0.121
Admet Ext Hepatotoxic Applicability#Md
9.83876
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.040874
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.125705
Quantitative Estimate Of Drug Likeness（Qed）
0.803