Relationship Network
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 47574
- Core Entity Id
- 90585
- Source Entity Count
- 1
- Preferred Name
- (-)-guaia-l(10),11-dien-15,2-olide
- Name En
- Pubchem Id
- 162826068
- Smiles Canonical
- C=C(C)[C@@H]1CCCC2=C3[C@@H](C1)[C@@H](C)C[C@H]3OC2=O
- Molecular Formula
- C16H22O2
- Molecular Weight
- 246.3450
- Inchikey
- CARIPAAQQKWUCB-UZGDPCLZSA-N
- Inchi
- InChI=1S/C16H22O2/c1-9(2)11-5-4-6-12-15-13(8-11)10(3)7-14(15)18-16(12)17/h10-11,13-14H,1,4-8H2,2-3H3/t10-,11+,13-,14+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.0740
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 26.3000
- Molecular Volume
- 222.2600
- Alogp
- 4.0740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-guaia-l(10),11-dien-15,2-olide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-guaia-l(10),11-dien-15,2-olide
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
TCMBANKIN025607
Etcm Ingredient
(-)-guaia-l(10),11-dien-15,2-olide
Itcmdb Generated
ITX-INGREDIENT-18E6A1237DAFITX-INGREDIENT-96452FA7E959
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.83659
Jx
1.92716
Jy
1.96995
Bic
0.84813
Cic
0.33333
Phi
2.93215
Sic
0.92006
Log D
4.074
Sc 0
18
Sc 1
20
Sc 2
30
Alog P
4.074
Chi 0
12.8614
Chi 1
8.57538
Chi 2
8.26181
Pmi X
122.933
Energy
63.46
Sc 3 C
8
Sc 3 P
42
Smiles
C([C@]([H])(OC1=O)C([H])([H])[C@]2([H])C([H])([H])[H])(=C1C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])=C([H])[H])C3([H])[H])[C@]23[H]
Zagreb
100
37 Flag
37
Chi 3 C
1.52134
Chi 3 P
6.97407
Chi V 0
11.3685
Chi V 1
7.169
Chi V 2
6.31853
C Count
16
Kappa 1
13.005
Kappa 2
4.83555
Kappa 3
2.17687
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
71.6
Chi 3 Ch
0
Dipole X
3.70888
Dipole Y
-3.61996
Dipole Z
0.55626
Iac Mean
1.21924
Is Chiral
0
Tcm Name
沉香
Admet Bbb
0.69
Chi V 3 C
0.99873
Chi V 3 P
5.07799
Es Sum D O
11.887
Es Sum T N
0
E Adj Equ
243.936
E Adj Mag
354.413
Hba Count
2
Hbd Count
0
Iac Total
48.7696
Jurs Rasa
0.8042
Jurs Rncg
0.27168
Jurs Rncs
6.40413
Jurs Rpcg
0.71277
Jurs Rpcs
6.54183
Jurs Rpsa
0.19579
Jurs Sasa
406.948
Jurs Tasa
327.268
Jurs Tpsa
79.6802
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
66.6172
Shadow Xz
38.7933
Shadow Yz
37.9358
Shadow Nu
1.92587
Tcm Name2
Aquilaria agallocha
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/5.理气药(22-22)/沉香/Aquilaria agallocha/Structure/(-)-guaia-l(10),11-dien-15,2-olide.mol2
Chi V 3 Ch
0
Dipole Mag
5.21242
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
5.54
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.1596
Kappa 2 Am
4.3405
Kappa 3 Am
1.90616
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
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
4.144
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
3.661
Es Sum S Ch3
4.451
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-355.262
Jurs Dpsa 3
39.0363
Jurs Fnsa 1
0.93649
Jurs Fnsa 2
-1.04957
Jurs Fnsa 3
-0.08648
Jurs Fpsa 1
0.0635
Jurs Fpsa 2
0.02576
Jurs Fpsa 3
0.00945
Jurs Pnsa 1
381.105
Jurs Pnsa 2
-427.12
Jurs Pnsa 3
-35.1894
Jurs Ppsa 1
25.8433
Jurs Ppsa 3
3.84683
Jurs Wnsa 1
155.09
Jurs Wnsa 2
-173.816
Jurs Wnsa 3
-14.3203
Jurs Wpsa 1
10.5169
Jurs Wpsa 3
1.56546
Num Pi Bonds
0
Tcm Name En
CHEN XIANG
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
26.23
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.379
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.933
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
4.074
Admet Ext Ppb
4.18266
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
4
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
22
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.00164
Shadow Xyfrac
0.65493
Shadow Xzfrac
0.62507
Shadow Yzfrac
0.71826
Strain Energy
10.71
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
246.162
Molecular Sasa
434.638
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9326
Shadow Ylength
9.30389
Shadow Zlength
5.67672
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Molecular Savol
373.472
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.622405
Admet Solubility
-5.354
Minimized Energy
52.75
Molecular Weight
246.160
Molecular Volume
222.26
Molecular Weight
246.345
Num Macro Chains
0
Molecular Formula
C16H22O2
Molecular Formula
C16H22O2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.083
Admet Ext Hepatotoxic
-8.6564
Admet Unknown Alog P98
0
Molecular Surface Area
255.2
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
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.113
Admet Ext Ppb Applicability#Md
11.6789
Fda Maximum Daily Dose (Fdamdd)
0.886
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.67046
Admet Ext Ppb Applicability#Mdpvalue
0.181922
Molecular Fractional Polar Surface Area
0.103
Admet Ext Hepatotoxic Applicability#Md
12.487
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.518869
Admet Ext Hepatotoxic Applicability#Mdpvalue
2e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.754