IngredientID 44040
(5R)-5-hydroxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone
C20H24O6
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Herb: 1Ingredient: 1Target: 4Links: 9
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44040
- Core Entity Id
- 87051
- Source Entity Count
- 1
- Preferred Name
- (5R)-5-hydroxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone
- Name En
- Pubchem Id
- 129851377
- Smiles Canonical
- COc1cc(CC[C@@H](O)CC(=O)CCc2ccc(O)c(O)c2)ccc1O
- Molecular Formula
- C20H24O6
- Molecular Weight
- 360.4010
- Inchikey
- ZKZSLTBRRQHKHZ-MRXNPFEDSA-N
- Inchi
- InChI=1S/C20H24O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h4-5,8-11,16,22-25H,2-3,6-7,12H2,1H3/t16-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.2740
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 107.2200
- Molecular Volume
- 299.0900
- Alogp
- 3.2740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(5R)-5-hydroxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5R)-5-hydroxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone
Role
preferred
Source
ETCM_v2
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
TCMBANKIN013635
Etcm Ingredient
(5R)-5-hydroxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone
Itcmdb Generated
ITX-INGREDIENT-53B898C4AA64ITX-INGREDIENT-BEB235934470
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.69026
Jx
1.71655
Jy
1.78372
Bic
0.72536
Cic
1.01017
Phi
7.43983
Sic
0.78508
Log D
3.273
Sc 0
26
Sc 1
27
Sc 2
36
Alog P
3.274
Chi 0
19.1041
Chi 1
12.3842
Chi 2
11.0591
Pmi X
137.675
Energy
27.47
Sc 3 C
8
Sc 3 P
42
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(O[H])c(OC([H])([H])[H])c2[H])c([H])c(O[H])c(O[H])c([H])c1[H]
Zagreb
126
37 Flag
37
Chi 3 C
1.85937
Chi 3 P
8.64239
Chi V 0
14.6823
Chi V 1
8.45229
Chi V 2
6.26456
C Count
20
Kappa 1
22.2908
Kappa 2
11.1111
Kappa 3
7.5102
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
97.103
Chi 3 Ch
0
Dipole X
-0.30283
Dipole Y
0.67658
Dipole Z
-0.83443
Iac Mean
1.4041
Is Chiral
0
Tcm Name
高良姜
Chi V 3 C
0.71943
Chi V 3 P
4.206
Es Sum D O
12.01
Es Sum T N
0
E Adj Equ
339.036
E Adj Mag
444.235
Hba Count
2
Hbd Count
4
Iac Total
70.2054
Jurs Rasa
0.62871
Jurs Rncg
0.15738
Jurs Rncs
5.29515
Jurs Rpcg
0.19604
Jurs Rpcs
1.27843
Jurs Rpsa
0.37128
Jurs Sasa
603.132
Jurs Tasa
379.196
Jurs Tpsa
223.935
Num Atoms
26
Num Bonds
27
Num Rings
2
Shadow Xy
105.548
Shadow Xz
64.3926
Shadow Yz
27.1488
Shadow Nu
4.75839
V Adj Equ
271.591
V Adj Mag
310.764
Mol2 Path
/TCM_database/17.温里药(11-13)/高良姜/structure/(5R)-5-hydroxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-heptanone.mol2
Chi V 3 Ch
0
Dipole Mag
1.11612
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
38.346
Es Sum Ss O
5.046
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.2247
Kappa 2 Am
9.56432
Kappa 3 Am
6.30195
Num Chains
7
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
9.465
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.697
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.062
Es Sum S Ch3
1.472
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-293.495
Jurs Dpsa 3
95.4509
Jurs Fnsa 1
0.7433
Jurs Fnsa 2
-1.85435
Jurs Fnsa 3
-0.1448
Jurs Fpsa 1
0.25669
Jurs Fpsa 2
0.17719
Jurs Fpsa 3
0.01346
Jurs Pnsa 1
448.313
Jurs Pnsa 2
-1118.41
Jurs Pnsa 3
-87.3295
Jurs Ppsa 1
154.818
Jurs Ppsa 3
8.12138
Jurs Wnsa 1
270.392
Jurs Wnsa 2
-674.551
Jurs Wnsa 3
-52.6712
Jurs Wpsa 1
93.3758
Jurs Wpsa 3
4.89826
Num Pi Bonds
0
Tcm Name En
Alpinia officinarum
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
109.492
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
4
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.762
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.741
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
3.274
Admet Ext Ppb
-2.57131
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
26
Rad Of Gyration
5.20659
Shadow Xyfrac
0.58238
Shadow Xzfrac
0.71984
Shadow Yzfrac
0.7128
Strain Energy
31.43
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
360.157
Molecular Sasa
590.641
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.6314
Shadow Ylength
8.78432
Shadow Zlength
4.33579
Level1 Name En
interior-warming medicinal
Admet Bbb Level
4
Molecular Savol
517.11
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.11808
Admet Solubility
-2.721
Minimized Energy
-3.96
Molecular Weight
360.160
Molecular Volume
299.09
Molecular Weight
360.401
Num Macro Chains
0
Molecular Formula
C20H24O6
Molecular Formula
C20H24O6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
9
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.782
Admet Ext Hepatotoxic
-5.48988
Admet Unknown Alog P98
0
Molecular Surface Area
375.18
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.324
Admet Ext Ppb Applicability#Md
10.72
Fda Maximum Daily Dose (Fdamdd)
0.933
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.1331
Admet Ext Ppb Applicability#Mdpvalue
0.63152
Molecular Fractional Polar Surface Area
0.285
Admet Ext Hepatotoxic Applicability#Md
11.7701
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000405
Quantitative Estimate Of Drug Likeness（Qed）
0.512