Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 43250
- Core Entity Id
- 86261
- Source Entity Count
- 1
- Preferred Name
- (-)-guaial(10),11-dien-15-al
- Name En
- Pubchem Id
- Smiles Canonical
- C=C(C)[C@@H]1CCCC(C=O)=C2CC[C@H](C)[C@@H]2C1
- Molecular Formula
- C16H24O
- Molecular Weight
- 232.3610
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.6150
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 17.0700
- Molecular Volume
- 216.0800
- Alogp
- 4.6150
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-guaial(10),11-dien-15-al
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-guaial(10),11-dien-15-al
Role
preferred
Source
TCMBank
Preferred
Yes
Name
沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Aquilaria agallocha
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHEN XIANG
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.
沉香Aquilaria agallochaCHEN XIANG5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN010825
Etcm Ingredient
(-)-guaial(10),11-dien-15-al
Itcmdb Generated
ITX-INGREDIENT-2179FD651182ITX-INGREDIENT-A44BDA95AE95
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73452
Jx
2.26366
Jy
2.28037
Bic
0.85023
Cic
0.35294
Phi
3.85577
Sic
0.91365
Log D
4.615
Sc 0
17
Sc 1
18
Sc 2
25
Alog P
4.615
Chi 0
12.4138
Chi 1
8.13022
Chi 2
7.22137
Pmi X
119.496
Energy
37.87
Sc 3 C
6
Sc 3 P
33
Smiles
C1(=C(C([H])=O)C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])=C([H])[H])C2([H])[H])[C@]2([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H]
Zagreb
86
37 Flag
37
Chi 3 C
1.17453
Chi 3 P
6.03361
Chi V 0
11.1674
Chi V 1
6.95606
Chi V 2
5.96198
C Count
16
Kappa 1
13.4321
Kappa 2
5.76
Kappa 3
2.8797
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
72.652
Chi 3 Ch
0
Dipole X
-2.72268
Dipole Y
-2.09151
Dipole Z
0.17835
Iac Mean
1.11269
Is Chiral
0
Tcm Name
沉香
Admet Bbb
0.999
Chi V 3 C
0.90613
Chi V 3 P
4.79227
Es Sum D O
11.214
Es Sum T N
0
E Adj Equ
201.058
E Adj Mag
282.193
Hba Count
1
Hbd Count
0
Iac Total
45.6205
Jurs Rasa
0.88518
Jurs Rncg
0.31034
Jurs Rncs
14.5647
Jurs Rpcg
1
Jurs Rpcs
24.8772
Jurs Rpsa
0.11481
Jurs Sasa
408.736
Jurs Tasa
361.806
Jurs Tpsa
46.93
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
64.8378
Shadow Xz
40.151
Shadow Yz
34.6367
Shadow Nu
1.85589
Tcm Name2
Aquilaria agallocha
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/5.理气药(22-22)/沉香/Aquilaria agallocha/Structure/(-)-guaial(10),11-dien-15-al.mol2
Chi V 3 Ch
0
Dipole Mag
3.4379
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
12.6029
Kappa 2 Am
5.20105
Kappa 3 Am
2.53455
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
1
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
4.143
Es Sum Dds N
0
Es Sum Ds Ch
1.126
Es Sum Dss C
3.94
Es Sum S Ch3
4.507
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-358.982
Jurs Dpsa 3
35.2775
Jurs Fnsa 1
0.93913
Jurs Fnsa 2
-0.90245
Jurs Fnsa 3
-0.07746
Jurs Fpsa 1
0.06086
Jurs Fpsa 2
0.00885
Jurs Fpsa 3
0.00885
Jurs Pnsa 1
383.859
Jurs Pnsa 2
-368.861
Jurs Pnsa 3
-31.6579
Jurs Ppsa 1
24.8772
Jurs Ppsa 3
3.61958
Jurs Wnsa 1
156.897
Jurs Wnsa 2
-150.767
Jurs Wnsa 3
-12.9398
Jurs Wpsa 1
10.1682
Jurs Wpsa 3
1.47945
Num Pi Bonds
0
Tcm Name En
CHEN XIANG
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
6.997
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.069
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
4.615
Admet Ext Ppb
2.78549
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
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
Es Count S Ch3
2
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
17
Rad Of Gyration
2.17876
Shadow Xyfrac
0.72045
Shadow Xzfrac
0.64559
Shadow Yzfrac
0.71428
Strain Energy
7.36
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
232.183
Molecular Sasa
449.283
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7435
Shadow Ylength
8.37671
Shadow Zlength
5.78883
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Molecular Savol
385.263
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.328439
Admet Solubility
-5.444
Minimized Energy
30.51
Molecular Weight
232.180
Molecular Volume
216.08
Molecular Weight
232.361
Num Macro Chains
0
Molecular Formula
C16H24O
Molecular Formula
C16H24O
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.989
Admet Ext Hepatotoxic
-9.81324
Admet Unknown Alog P98
0
Molecular Surface Area
263.86
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.096
Admet Ext Ppb Applicability#Md
8.2537
Fda Maximum Daily Dose (Fdamdd)
0.917
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.68121
Admet Ext Ppb Applicability#Mdpvalue
0.999935
Molecular Fractional Polar Surface Area
0.064
Admet Ext Hepatotoxic Applicability#Md
8.73524
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.18142
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.591581
Quantitative Estimate Of Drug Likeness（Qed）
0.512