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
- 49338
- Core Entity Id
- 92349
- Source Entity Count
- 1
- Preferred Name
- (-)-guaia-l(10),11-dien-15-ol
- Name En
- Pubchem Id
- Smiles Canonical
- C=C(C)[C@@H]1CCCC(CO)=C2CC[C@H](C)[C@@H]2C1
- Molecular Formula
- C16H26O
- Molecular Weight
- 234.3770
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.3590
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 20.2300
- Molecular Volume
- 224.6600
- Alogp
- 4.3590
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-guaia-l(10),11-dien-15-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-guaia-l(10),11-dien-15-ol
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
TCMBANKIN031302
Etcm Ingredient
(-)-guaia-l(10),11-dien-15-ol
Itcmdb Generated
ITX-INGREDIENT-8E59B75D2269ITX-INGREDIENT-A425AD5BCABB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.85216
Jx
2.23457
Jy
2.25022
Bic
0.8913
Cic
0.23529
Phi
4.08539
Sic
0.94243
Log D
4.359
Sc 0
17
Sc 1
18
Sc 2
25
Alog P
4.359
Chi 0
12.4138
Chi 1
8.13022
Chi 2
7.22137
Pmi X
124.154
Energy
37.52
Sc 3 C
6
Sc 3 P
33
Smiles
C1(=C(C([H])([H])O[H])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
11.3361
Chi V 1
7.10146
Chi V 2
6.08056
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
73.634
Chi 3 Ch
0
Dipole X
-1.11308
Dipole Y
-1.00644
Dipole Z
0.0917
Iac Mean
1.09576
Is Chiral
0
Tcm Name
沉香
Admet Bbb
0.864
Chi V 3 C
0.92907
Chi V 3 P
4.91498
Es Sum D O
0
Es Sum T N
0
E Adj Equ
201.058
E Adj Mag
282.193
Hba Count
0
Hbd Count
1
Iac Total
47.118
Jurs Rasa
0.88717
Jurs Rncg
0.35562
Jurs Rncs
16.5369
Jurs Rpcg
1
Jurs Rpcs
28.5001
Jurs Rpsa
0.11282
Jurs Sasa
412.172
Jurs Tasa
365.671
Jurs Tpsa
46.5014
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
65.3814
Shadow Xz
40.0627
Shadow Yz
35.3271
Shadow Nu
1.85138
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/(-)-guaia-l(10),11-dien-15-ol.mol2
Chi V 3 Ch
0
Dipole Mag
1.50341
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
9.54
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.8856
Kappa 2 Am
5.38988
Kappa 3 Am
2.65023
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
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
4.164
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
4.32
Es Sum S Ch3
4.561
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-355.172
Jurs Dpsa 3
38.0181
Jurs Fnsa 1
0.93085
Jurs Fnsa 2
-1.02596
Jurs Fnsa 3
-0.08779
Jurs Fpsa 1
0.06914
Jurs Fpsa 2
0.00445
Jurs Fpsa 3
0.00445
Jurs Pnsa 1
383.672
Jurs Pnsa 2
-422.87
Jurs Pnsa 3
-36.1812
Jurs Ppsa 1
28.5001
Jurs Ppsa 3
1.83691
Jurs Wnsa 1
158.139
Jurs Wnsa 2
-174.295
Jurs Wnsa 3
-14.9129
Jurs Wpsa 1
11.7469
Jurs Wpsa 3
0.75712
Num Pi Bonds
0
Tcm Name En
CHEN XIANG
Level1 Name
5.理气药(22-22)
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
7.689
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.223
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
4.358
Admet Ext Ppb
0.876568
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
26
Num Ring Bonds
12
Organic Count
17
Rad Of Gyration
2.13945
Shadow Xyfrac
0.70664
Shadow Xzfrac
0.64367
Shadow Yzfrac
0.70689
Strain Energy
7.15
Es Count Ss Ch2
7
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
234.198
Molecular Sasa
456.072
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.7346
Shadow Ylength
8.61917
Shadow Zlength
5.79811
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Molecular Savol
388.029
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.393168
Admet Solubility
-4.552
Minimized Energy
30.37
Molecular Weight
234.200
Molecular Volume
224.66
Molecular Weight
234.377
Num Macro Chains
0
Molecular Formula
C16H26O
Molecular Formula
C16H26O
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
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.653
Admet Ext Hepatotoxic
-7.58266
Admet Unknown Alog P98
0
Molecular Surface Area
269.7
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
0.114
Admet Ext Ppb Applicability#Md
10.9715
Fda Maximum Daily Dose (Fdamdd)
0.621
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.0052
Admet Ext Ppb Applicability#Mdpvalue
0.501653
Molecular Fractional Polar Surface Area
0.075
Admet Ext Hepatotoxic Applicability#Md
10.9849
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002915
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.006501
Quantitative Estimate Of Drug Likeness（Qed）
0.714