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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 48188
- Core Entity Id
- 91199
- Source Entity Count
- 1
- Preferred Name
- 1-(3,4-dimethoxyphenyl)-5-hydroxy-decan-3-one
- Name En
- Pubchem Id
- 162825713
- Smiles Canonical
- CCCCCC[C@H](O)CC(=O)CCc1ccc(OC)c(OC)c1
- Molecular Formula
- C19H30O4
- Molecular Weight
- 322.4390
- Inchikey
- AGDUZYZCUABRSP-INIZCTEOSA-N
- Inchi
- InChI=1S/C19H30O4/c1-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22-2)19(13-15)23-3/h10,12-13,16,20H,4-9,11,14H2,1-3H3/t16-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.3200
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 12
- Drug Likeness
- Polar Surface Area
- 55.7600
- Molecular Volume
- 300.8100
- Alogp
- 4.3200
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-(3,4-dimethoxyphenyl)-5-hydroxy-decan-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(3,4-dimethoxyphenyl)-5-hydroxy-decan-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
生姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zingiber officinale
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
生姜Zingiber officinale1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN027608
Etcm Ingredient
1-(3,4-dimethoxyphenyl)-5-hydroxy-decan-3-one
Itcmdb Generated
ITX-INGREDIENT-48FCB310768AITX-INGREDIENT-A927B5EE01C1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.76226
Jx
2.27919
Jy
2.37283
Bic
0.79124
Cic
0.76129
Phi
9.75977
Sic
0.8317
Log D
4.32
Sc 0
23
Sc 1
23
Sc 2
28
Alog P
4.32
Chi 0
17.0791
Chi 1
11.1001
Chi 2
8.88846
Pmi X
63.8694
Energy
18.94
Sc 3 C
5
Sc 3 P
32
Smiles
c1(OC([H])([H])[H])c(OC([H])([H])[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])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c([H])c1[H]
Zagreb
102
37 Flag
37
Chi 3 C
1.1148
Chi 3 P
6.72013
Chi V 0
14.6382
Chi V 1
8.50936
Chi V 2
5.93529
C Count
19
Kappa 1
21.0435
Kappa 2
12.375
Kappa 3
8.59375
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
92.192
Chi 3 Ch
0
Dipole X
7.6384
Dipole Y
-2.49892
Dipole Z
-0.70935
Iac Mean
1.27664
Is Chiral
0
Tcm Name
生姜
Admet Bbb
0.296
Chi V 3 C
0.46686
Chi V 3 P
3.99466
Es Sum D O
11.977
Es Sum T N
0
E Adj Equ
257.782
E Adj Mag
325.212
Hba Count
3
Hbd Count
1
Iac Total
67.6624
Jurs Rasa
0.84173
Jurs Rncg
0.21023
Jurs Rncs
7.20814
Jurs Rpcg
0.25385
Jurs Rpcs
1.90068
Jurs Rpsa
0.15826
Jurs Sasa
587.649
Jurs Tasa
494.646
Jurs Tpsa
93.0029
Num Atoms
23
Num Bonds
23
Num Rings
1
Shadow Xy
99.9971
Shadow Xz
69.42
Shadow Yz
23.5258
Shadow Nu
5.25095
V Adj Equ
225.475
V Adj Mag
254.084
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/生姜/structure/1-(3,4-dimethoxyphenyl)-5-hydroxy-decan-3-one.mol2
Chi V 3 Ch
0
Dipole Mag
8.06802
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
9.909
Es Sum Ss O
10.461
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.8159
Kappa 2 Am
11.328
Kappa 3 Am
7.72876
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.684
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.395
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.113
Es Sum S Ch3
5.359
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-188.647
Jurs Dpsa 3
55.9107
Jurs Fnsa 1
0.66051
Jurs Fnsa 2
-1.23365
Jurs Fnsa 3
-0.07923
Jurs Fpsa 1
0.33948
Jurs Fpsa 2
0.18097
Jurs Fpsa 3
0.01591
Jurs Pnsa 1
388.148
Jurs Pnsa 2
-724.949
Jurs Pnsa 3
-46.5587
Jurs Ppsa 1
199.501
Jurs Ppsa 3
9.35203
Jurs Wnsa 1
228.095
Jurs Wnsa 2
-426.015
Jurs Wnsa 3
-27.3602
Jurs Wpsa 1
117.236
Jurs Wpsa 3
5.4957
Num Pi Bonds
0
Tcm Name En
Zingiber officinale
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
55.976
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
6.593
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.496
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
4.32
Admet Ext Ppb
4.11116
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
3
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
30
Num Ring Bonds
6
Organic Count
23
Rad Of Gyration
4.38404
Shadow Xyfrac
0.57031
Shadow Xzfrac
0.72767
Shadow Yzfrac
0.70454
Strain Energy
17.37
Es Count Ss Ch2
8
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
322.214
Molecular Sasa
593.138
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
22.3816
Shadow Ylength
7.83398
Shadow Zlength
4.26239
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Molecular Savol
509.811
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.782296
Admet Solubility
-3.652
Minimized Energy
1.57
Molecular Weight
322.210
Molecular Volume
300.81
Molecular Weight
322.439
Num Macro Chains
0
Molecular Formula
C19H30O4
Molecular Formula
C19H30O4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
12
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.24
Admet Ext Hepatotoxic
-9.70032
Admet Unknown Alog P98
0
Molecular Surface Area
376.69
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
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.153
Admet Ext Ppb Applicability#Md
10.2418
Fda Maximum Daily Dose (Fdamdd)
0.751
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.7116
Admet Ext Ppb Applicability#Mdpvalue
0.835919
Molecular Fractional Polar Surface Area
0.148
Admet Ext Hepatotoxic Applicability#Md
10.5059
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.026432
Quantitative Estimate Of Drug Likeness（Qed）
0.592