IngredientID 49858
(5R)-5-hydroxy-1-(4-hydroxyphenyl)- 7-(4-hydroxy-3-methoxyphenyl)-3-heptanone
C20H24O5
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Herb: 1Ingredient: 1Target: 4Links: 9
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 49858
- Core Entity Id
- 92869
- Source Entity Count
- 1
- Preferred Name
- (5R)-5-hydroxy-1-(4-hydroxyphenyl)- 7-(4-hydroxy-3-methoxyphenyl)-3-heptanone
- Name En
- Pubchem Id
- 637003
- Smiles Canonical
- COc1cc(CC[C@@H](O)CC(=O)CCc2ccc(O)cc2)ccc1O
- Molecular Formula
- C20H24O5
- Molecular Weight
- 344.4020
- Inchikey
- WAHUIEHYVBLIER-GOSISDBHSA-N
- Inchi
- InChI=1S/C20H24O5/c1-25-20-12-15(6-11-19(20)24)5-10-18(23)13-17(22)9-4-14-2-7-16(21)8-3-14/h2-3,6-8,11-12,18,21,23-24H,4-5,9-10,13H2,1H3/t18-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.5160
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 9
- Drug Likeness
- Polar Surface Area
- 86.9900
- Molecular Volume
- 294.2900
- Alogp
- 3.5160
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(5R)-5-hydroxy-1-(4-hydroxyphenyl)- 7-(4-hydroxy-3-methoxyphenyl)-3-heptanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5R)-5-hydroxy-1-(4-hydroxyphenyl)- 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
Name
5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-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-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN032943TCMBANKIN008875
Etcm Ingredient
(5R)-5-hydroxy-1-(4-hydroxyphenyl)- 7-(4-hydroxy-3-methoxyphenyl)-3-heptanone
Itcmdb Generated
ITX-INGREDIENT-21E51081113FITX-INGREDIENT-9B26EEEC2520ITX-INGREDIENT-6E00CE6A365B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.67327
Jx
1.69809
Jy
1.75797
Bic
0.72818
Cic
0.97058
Phi
7.27715
Sic
0.79099
Log D
3.515
Sc 0
25
Sc 1
26
Sc 2
34
Alog P
3.516
Chi 0
18.2338
Chi 1
11.9736
Chi 2
10.5513
Pmi X
85.0128
Energy
27.02
Sc 3 C
7
Sc 3 P
39
Smiles
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])c1O[H]
Zagreb
120
37 Flag
37
Chi 3 C
1.67664
Chi 3 P
8.07104
Chi V 0
14.3125
Chi V 1
8.31202
Chi V 2
6.10794
C Count
20
Kappa 1
21.3018
Kappa 2
10.9827
Kappa 3
7.63708
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
95.409
Chi 3 Ch
0
Dipole X
-3.73015
Dipole Y
-2.31965
Dipole Z
0.80306
Iac Mean
1.36803
Is Chiral
0
Tcm Name
高良姜
Admet Bbb
-0.47
Chi V 3 C
0.66487
Chi V 3 P
4.10251
Es Sum D O
11.987
Es Sum T N
0
E Adj Equ
318.307
E Adj Mag
413.947
Hba Count
2
Hbd Count
3
Iac Total
67.0335
Jurs Rasa
0.6977
Jurs Rncg
0.17791
Jurs Rncs
5.94754
Jurs Rpcg
0.24215
Jurs Rpcs
1.63766
Jurs Rpsa
0.30229
Jurs Sasa
593.339
Jurs Tasa
413.976
Jurs Tpsa
179.363
Num Atoms
25
Num Bonds
26
Num Rings
2
Shadow Xy
101.504
Shadow Xz
65.2584
Shadow Yz
23.2553
Shadow Nu
4.74065
V Adj Equ
258.347
V Adj Mag
296.423
Mol2 Path
/TCM_database/17.温里药(11-13)/高良姜/structure/(5R)-5-hydroxy-1-(4-hydroxyphenyl)- 7-(4-hydroxy-3-methoxyphenyl)-3-heptanone.mol2
Chi V 3 Ch
0
Dipole Mag
4.46538
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
28.86
Es Sum Ss O
5.056
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.277
Kappa 2 Am
9.43758
Kappa 3 Am
6.39869
Num Chains
6
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
11.838
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.603
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.017
Es Sum S Ch3
1.486
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-292.88
Jurs Dpsa 3
80.6585
Jurs Fnsa 1
0.7468
Jurs Fnsa 2
-1.64815
Jurs Fnsa 3
-0.12357
Jurs Fpsa 1
0.25319
Jurs Fpsa 2
0.14149
Jurs Fpsa 3
0.01237
Jurs Pnsa 1
443.109
Jurs Pnsa 2
-977.907
Jurs Pnsa 3
-73.3151
Jurs Ppsa 1
150.229
Jurs Ppsa 3
7.34342
Jurs Wnsa 1
262.914
Jurs Wnsa 2
-580.23
Jurs Wnsa 3
-43.5007
Jurs Wpsa 1
89.1368
Jurs Wpsa 3
4.35713
Num Pi Bonds
0
Tcm Name En
Alpinia officinarum
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
88.677
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
3
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.171
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.688
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
3.516
Admet Ext Ppb
-2.67735
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
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
25
Rad Of Gyration
5.54871
Shadow Xyfrac
0.65308
Shadow Xzfrac
0.72202
Shadow Yzfrac
0.70933
Strain Energy
30.77
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
344.162
Molecular Sasa
581.006
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.6995
Shadow Ylength
7.50848
Shadow Zlength
4.36638
Level1 Name En
interior-warming medicinal
Admet Bbb Level
2
Molecular Savol
507.977
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.2611
Admet Solubility
-2.886
Minimized Energy
-3.75
Molecular Weight
344.160
Molecular Volume
294.29
Molecular Weight
344.402
Num Macro Chains
0
Molecular Formula
C20H24O5
Molecular Formula
C20H24O5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
9
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.372
Admet Ext Hepatotoxic
-8.3524
Admet Unknown Alog P98
0
Molecular Surface Area
363.89
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.268
Admet Ext Ppb Applicability#Md
10.4343
Fda Maximum Daily Dose (Fdamdd)
0.930
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.8946
Admet Ext Ppb Applicability#Mdpvalue
0.763481
Molecular Fractional Polar Surface Area
0.239
Admet Ext Hepatotoxic Applicability#Md
11.7267
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000479
Quantitative Estimate Of Drug Likeness（Qed）
0.651