Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 11Ingredient: 1Target: 14Links: 35
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20759
- Core Entity Id
- 26256
- Source Entity Count
- 1
- Preferred Name
- Guaia-1(10),11-dien-15-al
- Name En
- Pubchem Id
- 14779593
- Smiles Canonical
- C=C(C)[C@@H]1CCC(C=O)=C2CC[C@H](C)[C@@H]2CC1
- Molecular Formula
- C15H22O
- Molecular Weight
- 218.3400
- Inchikey
- BEDIGDJDGGJUFI-ZOWXZIJZSA-N
- Inchi
- InChI=1S/C15H22O/c1-10(2)12-5-6-13(9-16)14-7-4-11(3)15(14)8-12/h9,11-12,15H,1,4-8H2,2-3H3/t11-,12+,15-/m0/s1
- Isomeric Smiles
- C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)C=O
- Cas Id
- Ob Score
- 29.7130
- Mol Logp
- 3.9042
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5070
- Polar Surface Area
- 17.0700
- Molecular Volume
- 215.7400
- Alogp
- 4.6150
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(?)-Guaia-1(10),11-Dien-15-Al
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-Guaia-1(10),11-dien-15-al
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-guaia-1(10),11-dien-15-al
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-guaia-1(10),11-dien-15-al
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-guaia-1(10),11-dien-15-al
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Guaia-1(10),11-Dien-15-Al
Role
preferred
Source
SymMap_v2
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_name2
Source
TCMBank
Preferred
No
Name
CHEN XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Eaglewood
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.
(?)-Guaia-1(10),11-Dien-15-Al(-)-Guaia-1(10),11-dien-15-al沉香Aquilaria agallochaCHEN XIANGEaglewood5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028447HBIN028448HBIN028449
Tcmid
256279028
Tcmsp
MOL003839MOL010521
Sym Map
SMIT01042SMIT11557SMIT15685SMIT19921
Pub Chem
14779593
Tcmbank
TCMBANKIN007803TCMBANKIN011534TCMBANKIN012983TCMBANKIN042656TCMBANKIN060563
Etcm Ingredient
(-)-Guaia-1(10),11-dien-15-alguaia-1(10),11-dien-15-al
Itcmdb Generated
ITX-INGREDIENT-04EF1D0972F0ITX-INGREDIENT-4C38E48DF8D2ITX-INGREDIENT-50E89FE3FF43ITX-INGREDIENT-AD7B5CCFBB8AITX-INGREDIENT-CBD0C793AFBB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.38158
Jx
2.21956
Jy
2.23671
Bic
0.76988
Cic
0.70588
Phi
3.85577
Sic
0.8273
Log D
4.615
Sc 0
17
Sc 1
18
Sc 2
25
Type
Other ingredients
Alog P
4.615
Chi 0
12.4138
Chi 1
8.13022
Chi 2
7.20946
In Ch I
InChI=1S/C15H22O/c1-10(2)12-5-6-13(9-16)14-7-4-11(3)15(14)8-12/h9,11-12,15H,1,4-8H2,2-3H3/t11-,12+,15-/m0/s1
Mol Wt
218.34
Pmi X
112.333
Energy
43.33
Sc 3 C
6
Sc 3 P
33
Smiles
C1(=C(C([H])=O)C([H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])=C([H])[H])C([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)C=O
Zagreb
86
37 Flag
37
Chi 3 C
1.17453
Chi 3 P
6.08791
Chi V 0
11.1674
Chi V 1
6.95606
Chi V 2
5.95008
C Count
16
Kappa 1
13.4321
Kappa 2
5.76
Kappa 3
2.8797
Mol Log P
3.904200000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
72.652
Chi 3 Ch
0
Dipole X
-2.07292
Dipole Y
-2.26626
Dipole Z
0.2567
Iac Mean
1.11269
In Ch Ikey
BEDIGDJDGGJUFI-ZOWXZIJZSA-N
Is Chiral
0
Ob Score
29.71329.7132392631.79531.7950857131.795086
Suppress
0
Tcm Name
沉香
Admet Bbb
0.999
Chi V 3 C
0.90613
Chi V 3 P
4.84339
Es Sum D O
11.27
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
0.88684
Jurs Rncg
0.31033
Jurs Rncs
14.4312
Jurs Rpcg
1
Jurs Rpcs
26.0848
Jurs Rpsa
0.11315
Jurs Sasa
410.964
Jurs Tasa
364.463
Jurs Tpsa
46.5014
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
65.8052
Shadow Xz
41.0609
Shadow Yz
33.4816
Shadow Nu
2.07336
Tcm Name2
Aquilaria agallochaCHEN XIANG
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2007_3d_all/09029.mol2/TCM_database/5.理气药(22-22)/沉香/Aquilaria agallocha/Structure/(-)-guaia-1(10),11-dien-15-al.mol2
Reference
13
Chi V 3 Ch
0
Dipole Mag
3.08201
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 Hdonors
0
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
4.102
Es Sum Dds N
0
Es Sum Ds Ch
1.126
Es Sum Dss C
3.905
Es Sum S Ch3
4.479
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-358.795
Jurs Dpsa 3
35.1473
Jurs Fnsa 1
0.93652
Jurs Fnsa 2
-0.89997
Jurs Fnsa 3
-0.07629
Jurs Fpsa 1
0.06347
Jurs Fpsa 2
0.00923
Jurs Fpsa 3
0.00923
Jurs Pnsa 1
384.88
Jurs Pnsa 2
-369.853
Jurs Pnsa 3
-31.352
Jurs Ppsa 1
26.0848
Jurs Ppsa 3
3.7953
Jurs Wnsa 1
158.172
Jurs Wnsa 2
-151.997
Jurs Wnsa 3
-12.8846
Jurs Wpsa 1
10.7199
Jurs Wpsa 3
1.55973
Num Pi Bonds
0
Tcm Name En
CHEN XIANGEaglewood
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
7.047
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
2.79146
Drug Likeness
0.507
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 Hacceptors
1
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
12
Organic Count
17
Rad Of Gyration
2.29787
Shadow Xyfrac
0.63882
Shadow Xzfrac
0.67355
Shadow Yzfrac
0.67391
Strain Energy
11.95
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
11.2426
Shadow Ylength
9.16248
Shadow Zlength
5.42236
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Isomeric Smiles
C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)C=O
Molecular Savol
385.263
Molecule Weight
218.37
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.097711
Admet Solubility
-5.441
Canonical Smiles
CC1CCC2=C(CCC(CC12)C(=C)C)C=O
Minimized Energy
31.38
Molecular Weight
218.170
Molecular Volume
215.74
Molecular Weight
218.33 g/mol218.37232.361
Molecule Formula
C15H22O
Num Macro Chains
0
Molecular Formula
C15H22O
Molecular Formula
C15H22OC16H24O
Molecular Formula
C15H22O
Num Rotatable Bonds
2
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
-3.998
Admet Ext Hepatotoxic
-8.79196
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
0
Molecular Fractional Polar Sasa
0.096
Admet Ext Ppb Applicability#Md
8.2537
Fda Maximum Daily Dose (Fdamdd)
0.7340.817
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
8.98638
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.18142
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.463876
Quantitative Estimate Of Drug Likeness（Qed）
0.507