Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44411
- Core Entity Id
- 87422
- Source Entity Count
- 1
- Preferred Name
- (E)-2-Decenal
- Name En
- Pubchem Id
- 5283345
- Smiles Canonical
- CCCCCCC/C=C/C=O
- Molecular Formula
- C10H18O
- Molecular Weight
- 154.2490
- Inchikey
- MMFCJPPRCYDLLZ-CMDGGOBGSA-N
- Inchi
- InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,2-7H2,1H3/b9-8+
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.6540
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 17.0700
- Molecular Volume
- 147.8300
- Alogp
- 3.6540
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(E)-2-Decenal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(E)-2-Decenal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E)-2-decenal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(E)-2-decenal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
陈皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Pericarpium Citri Reticulatae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
陈皮Pericarpium Citri Reticulatae5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Sym Map
SMIT19962
Tcmbank
TCMBANKIN014910
Etcm Ingredient
(E)-2-decenal
Itcmdb Generated
ITX-INGREDIENT-1B9F51340FD7ITX-INGREDIENT-B8ED1C6112B2ITX-INGREDIENT-C272C3F44538
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.73215
Jx
2.87011
Jy
2.90716
Bic
0.76211
Cic
0.72727
Phi
8.90528
Sic
0.78977
Log D
3.654
Sc 0
11
Sc 1
10
Sc 2
9
Type
Other ingredients
Alog P
3.654
Chi 0
8.36396
Chi 1
5.41421
Chi 2
3.47487
Pmi X
3.91738
Energy
0.37
Sc 3 C
0
Sc 3 P
8
Smiles
C([H])(=O)\C([H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Zagreb
38
37 Flag
37
Chi 3 C
0
Chi 3 P
2.2071
Chi V 0
7.38293
Chi V 1
4.51772
Chi V 2
2.76712
C Count
10
Kappa 1
11
Kappa 2
10
Kappa 3
10
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
49.72
Chi 3 Ch
0
Dipole X
-3.27022
Dipole Y
-2.53835
Dipole Z
-0.00093
Iac Mean
1.12425
Is Chiral
0
Suppress
0
Tcm Name
陈皮
Admet Bbb
0.702
Chi V 3 C
0
Chi V 3 P
1.68899
Es Sum D O
9.853
Es Sum T N
0
E Adj Equ
68.0077
E Adj Mag
75.0586
Hba Count
1
Hbd Count
0
Iac Total
32.6035
Jurs Rasa
0.85712
Jurs Rncg
0.38673
Jurs Rncs
20.5526
Jurs Rpcg
1
Jurs Rpcs
34.5382
Jurs Rpsa
0.14287
Jurs Sasa
371.959
Jurs Tasa
318.815
Jurs Tpsa
53.1445
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
52.2509
Shadow Xz
43.961
Shadow Yz
11.02
Shadow Nu
4.56249
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/5.理气药(22-22)/陈皮/structure/(E)-2-decenal.mol2
Chi V 3 Ch
0
Dipole Mag
4.13974
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.41
Kappa 2 Am
9.40999
Kappa 3 Am
9.40999
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.365
Es Sum Dss C
0
Es Sum S Ch3
2.214
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-302.883
Jurs Dpsa 3
36.1389
Jurs Fnsa 1
0.90714
Jurs Fnsa 2
-0.70028
Jurs Fnsa 3
-0.08398
Jurs Fpsa 1
0.09285
Jurs Fpsa 2
0.01318
Jurs Fpsa 3
0.01318
Jurs Pnsa 1
337.421
Jurs Pnsa 2
-260.476
Jurs Pnsa 3
-31.2335
Jurs Ppsa 1
34.5382
Jurs Ppsa 3
4.90548
Jurs Wnsa 1
125.507
Jurs Wnsa 2
-96.8862
Jurs Wnsa 3
-11.6176
Jurs Wpsa 1
12.8468
Jurs Wpsa 3
1.82463
Num Pi Bonds
0
Tcm Name En
Pericarpium Citri Reticulatae
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
17.3
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
7.566
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
3.654
Admet Ext Ppb
-0.421333
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
0
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
18
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
3.07658
Shadow Xyfrac
0.75808
Shadow Xzfrac
0.83333
Shadow Yzfrac
0.72946
Strain Energy
1.09
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
154.136
Molecular Sasa
387.932
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.514
Shadow Ylength
4.44275
Shadow Zlength
3.40034
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Molecular Savol
334.82
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.203399
Admet Solubility
-3.178
Minimized Energy
-0.72
Molecular Weight
154.140
Molecular Volume
147.83
Molecular Weight
154.249
Num Macro Chains
0
Molecular Formula
C10H18O
Molecular Formula
C10H18O
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
7
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.777
Admet Ext Hepatotoxic
-12.9259
Admet Unknown Alog P98
0
Molecular Surface Area
200.39
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.112
Admet Ext Ppb Applicability#Md
9.24532
Fda Maximum Daily Dose (Fdamdd)
0.610
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.3972
Admet Ext Ppb Applicability#Mdpvalue
0.991036
Molecular Fractional Polar Surface Area
0.085
Admet Ext Hepatotoxic Applicability#Md
9.95954
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001228
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.098154
Quantitative Estimate Of Drug Likeness（Qed）
0.313