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: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 43284
- Core Entity Id
- 86295
- Source Entity Count
- 1
- Preferred Name
- (-)-Guaia-1(11),11-Dien-15-Al
- Name En
- Pubchem Id
- 162872442
- Smiles Canonical
- C=C(C)[C@H]1CCC(CO)=C2CC[C@@H](C)[C@H]2C1
- Molecular Formula
- C15H24O
- Molecular Weight
- 220.3500
- Inchikey
- XDJJQGUABGVLLV-TYNCELHUSA-N
- Inchi
- InChI=1S/C15H24O/c1-10(2)12-5-6-13(9-16)14-7-4-11(3)15(14)8-12/h11-12,15-16H,1,4-9H2,2-3H3/t11-,12+,15-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.9020
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 20.2300
- Molecular Volume
- 208.8800
- Alogp
- 3.9020
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Guaia-1(11),11-Dien-15-Al
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-Guaia-1(11),11-dien-15-al
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-Guaia-1(11),11-dien-15-al
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028455
Tcmbank
TCMBANKIN010966TCMBANKIN060564
Etcm Ingredient
(-)-Guaia-1(11),11-dien-15-al
Itcmdb Generated
ITX-INGREDIENT-63AE80DEAD29ITX-INGREDIENT-AF3B596F5F64
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.75
Jx
2.22584
Jy
2.24235
Bic
0.88278
Cic
0.25
Phi
3.53434
Sic
0.9375
Log D
3.902
Sc 0
16
Sc 1
17
Sc 2
24
Type
Other ingredients
Alog P
3.902
Chi 0
11.7067
Chi 1
7.63022
Chi 2
6.86781
Pmi X
113.486
Energy
20.42
Sc 3 C
6
Sc 3 P
32
Smiles
C1(=C(C([H])([H])O[H])C([H])([H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C2([H])[H])[C@@]2([H])[C@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H]CC1CCC2=C(CCC(CC12)C(=C)C)CO
Zagreb
82
Chi 3 C
1.17453
Chi 3 P
5.79203
Chi V 0
10.629
Chi V 1
6.60146
Chi V 2
5.72701
Kappa 1
12.4567
Kappa 2
5.10416
Kappa 3
2.48828
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
69.033
Chi 3 Ch
0
Dipole X
-1.04088
Dipole Y
-0.89471
Dipole Z
-0.05276
Iac Mean
1.10586
Is Chiral
0
Suppress
0
Admet Bbb
0.723
Chi V 3 C
0.92907
Chi V 3 P
4.67842
Es Sum D O
0
Es Sum T N
0
E Adj Equ
187.469
E Adj Mag
268.078
Hba Count
0
Hbd Count
1
Iac Total
44.2347
Jurs Rasa
0.88278
Jurs Rncg
0.37369
Jurs Rncs
17.3773
Jurs Rpcg
1
Jurs Rpcs
29.7077
Jurs Rpsa
0.11721
Jurs Sasa
396.714
Jurs Tasa
350.213
Jurs Tpsa
46.5014
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
62.0705
Shadow Xz
37.124
Shadow Yz
33.373
Shadow Nu
1.86538
Tcm Name2
CHEN XIANG
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/3582.mol2
Reference
13
Chi V 3 Ch
0
Dipole Mag
1.37356
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
9.493
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.9118
Kappa 2 Am
4.74734
Kappa 3 Am
2.27328
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
1
Num Rings8
0
Es Count D O
0
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
4.129
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
4.272
Es Sum S Ch3
4.529
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-337.299
Jurs Dpsa 3
37.0667
Jurs Fnsa 1
0.92511
Jurs Fnsa 2
-0.97032
Jurs Fnsa 3
-0.08861
Jurs Fpsa 1
0.07488
Jurs Fpsa 2
0.00482
Jurs Fpsa 3
0.00482
Jurs Pnsa 1
367.007
Jurs Pnsa 2
-384.94
Jurs Pnsa 3
-35.152
Jurs Ppsa 1
29.7077
Jurs Ppsa 3
1.91476
Jurs Wnsa 1
145.597
Jurs Wnsa 2
-152.711
Jurs Wnsa 3
-13.9453
Jurs Wpsa 1
11.7855
Jurs Wpsa 3
0.75961
Num Pi Bonds
0
Tcm Name En
EagIewood
Admet Psa 2 D
20.815
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
6.373
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.201
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
3.902
Admet Ext Ppb
1.04397
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
0
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
11
Organic Count
16
Rad Of Gyration
2.08426
Shadow Xyfrac
0.66806
Shadow Xzfrac
0.65865
Shadow Yzfrac
0.67003
Strain Energy
4.71
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
220.183
Molecular Sasa
431.293
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.2538
Shadow Ylength
9.06121
Shadow Zlength
5.49685
Admet Bbb Level
0
Molecular Savol
367.517
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.059846
Admet Solubility
-4.104
Minimized Energy
15.71
Molecular Weight
220.180
Molecular Volume
208.88
Molecular Weight
220.35
Num Macro Chains
0
Molecular Formula
C15H24O
Molecular Formula
C15H24O
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.148
Admet Ext Hepatotoxic
-6.78836
Admet Unknown Alog P98
0
Molecular Surface Area
252.29
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.12
Admet Ext Ppb Applicability#Md
10.9958
Fda Maximum Daily Dose (Fdamdd)
0.752
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.6902
Admet Ext Ppb Applicability#Mdpvalue
0.488965
Molecular Fractional Polar Surface Area
0.08
Admet Ext Hepatotoxic Applicability#Md
10.7122
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005681
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.01486
Quantitative Estimate Of Drug Likeness（Qed）
0.704