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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11926
- Core Entity Id
- 16422
- Source Entity Count
- 1
- Preferred Name
- Azulol
- Name En
- Pubchem Id
- 3515
- Smiles Canonical
- CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C
- Molecular Formula
- C15H18
- Molecular Weight
- 198.3090
- Inchikey
- FWKQNCXZGNBPFD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
- Isomeric Smiles
- CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C
- Cas Id
- 489-84-9
- Ob Score
- 15.1489
- Mol Logp
- 4.5316
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6310
- Polar Surface Area
- 0.0000
- Molecular Volume
- 190.3600
- Alogp
- 4.9050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Azulol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Azulol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Azulol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,4-Dimethyl-7-isopropylazulene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Dimethyl-7-isopropylazulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
489-84-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
489-84-9
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Isopropyl-1,4-dimethylazulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Isopropyl-1,4-dimethylazulene
Role
alias
Source
HERB_v2
Preferred
No
Name
Azulon
Role
alias
Source
HERB_v2
Preferred
No
Name
Azulon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azunol
Role
alias
Source
HERB_v2
Preferred
No
Name
Azunol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kessazulen
Role
alias
Source
HERB_v2
Preferred
No
Name
Kessazulen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Purazulen
Role
alias
Source
HERB_v2
Preferred
No
Name
Purazulen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Silazulon
Role
alias
Source
HERB_v2
Preferred
No
Name
Silazulon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vetivazulen
Role
alias
Source
HERB_v2
Preferred
No
Name
Vetivazulen
Role
alias
Source
itcmdb_public
Preferred
No
Name
guaiazulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
guaiazulene
Role
alias
Source
HERB_v2
Preferred
No
Name
Guaiazulene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
母菊;愈疮木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU JU ;YU CHUANG MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mayweed;Lignum-vitae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,4-Dimethyl-7-isopropylazulene489-84-97-Isopropyl-1,4-dimethylazuleneAzulonAzunolKessazulenPurazulenSilazulonVetivazulenguaiazulene母菊;愈疮木MU JU ;YU CHUANG MUMayweed;Lignum-vitae
Cross References
Trusted external identifiers retained for this final record.
Cas
489-84-9
Herb
HBIN017475HBIN017476HBIN028473HBIN043862
Npass
NPC297358
Tcmid
365849037
Tcmsp
MOL006312
Sym Map
SMIT01434SMIT07955
Tcm Id
100038911302913030130311303218250182512281722818
Pub Chem
3515
Tcmbank
TCMBANKIN051299TCMBANKIN059811
Drug Bank
DB13329
Etcm Ingredient
Guaiazulene
Itcmdb Generated
ITX-INGREDIENT-265B0C5A8FDAITX-INGREDIENT-79E5C6F42D33
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84022
Jx
2.71201
Jy
2.71201
Bic
0.64663
Cic
1.06666
Phi
2.51685
Sic
0.72697
Log D
4.905
Sc 0
15
Sc 1
16
Sc 2
23
Type
Other ingredients
Alog P
4.905
Chi 0
10.9996
Chi 1
7.09222
Chi 2
6.67677
In Ch I
InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
Mol Wt
198.309
Pmi X
82.0365
Cas Id
489-84-9
Energy
50.45
Sc 3 C
6
Sc 3 P
30
Smiles
c1(C([H])([H])[H])c([H])c([H])c(C([H])(C([H])([H])[H])C([H])([H])[H])c([H])c(c(C([H])([H])[H])c([H])c2[H])c12
Zagreb
78
Chi 3 C
1.24357
Chi 3 P
5.47761
Chi V 0
9.9641
Chi V 1
5.59209
Chi V 2
4.65908
Kappa 1
11.4844
Kappa 2
4.47258
Kappa 3
2.24
Mol Log P
4.531640000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
66.781
Chi 3 Ch
0
Dipole X
0
Dipole Y
-1e-05
Dipole Z
-1e-05
Iac Mean
0.99403
In Ch Ikey
FWKQNCXZGNBPFD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
15.1488616715.149
Suppress
0
Tcm Name
母菊;愈疮木
Admet Bbb
1.362
Chi V 3 C
0.81791
Chi V 3 P
3.1433
Es Sum D O
0
Es Sum T N
0
E Adj Equ
173.925
E Adj Mag
254.084
Hba Count
0
Hbd Count
0
Iac Total
32.803
Jurs Rasa
1
Jurs Rncg
0.08919
Jurs Rncs
4.78274
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
380.645
Jurs Tasa
380.645
Jurs Tpsa
0
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
63.0112
Shadow Xz
31.5095
Shadow Yz
28.9596
Shadow Nu
2.65298
Tcm Name2
MU JU ;YU CHUANG MU
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/3586.mol2
Reference
658, 5398
Chi V 3 Ch
0
Dipole Mag
0
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
10.2257
Kappa 2 Am
3.69195
Kappa 3 Am
1.76525
Num Hdonors
0
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
11.254
Es Sum Aa Nh
0
Es Sum Aaa C
2.792
Es Sum Aas C
4.165
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
8.862
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-380.645
Jurs Dpsa 3
18.6982
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.65784
Jurs Fnsa 3
-0.04913
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
380.645
Jurs Pnsa 2
-250.402
Jurs Pnsa 3
-18.6982
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
144.891
Jurs Wnsa 2
-95.3144
Jurs Wnsa 3
-7.11739
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Mayweed;Lignum-vitae
Admet Psa 2 D
0
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
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.591
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.904
Admet Ext Ppb
2.07647
Drug Likeness
0.631
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
4
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
0
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
2.13568
Shadow Xyfrac
0.62264
Shadow Xzfrac
0.75849
Shadow Yzfrac
0.75918
Strain Energy
23.93
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
198.141
Molecular Sasa
401.636
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.4981
Shadow Ylength
9.63977
Shadow Zlength
3.95711
Admet Bbb Level
0
Isomeric Smiles
CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C
Molecular Savol
349.251
Molecule Weight
198.33
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.374327
Admet Solubility
-5.683
Canonical Smiles
CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C
Herb Alias Names
guaiazulene489-84-91,4-Dimethyl-7-isopropylazuleneAzulon7-Isopropyl-1,4-dimethylazuleneVetivazulenAzunolKessazulenPurazulenSilazulon
Minimized Energy
26.52
Molecular Weight
198.140
Molecular Volume
190.36
Molecular Weight
198.303
Molecule Formula
C15H18
Num Macro Chains
0
Molecular Formula
C15H18
Molecular Formula
C15H18
Molecular Formula
C15H18
Num Rotatable Bonds
1
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-5.628
Admet Ext Hepatotoxic
0.967134
Admet Unknown Alog P98
0
Molecular Surface Area
235.01
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
9.70171
Fda Maximum Daily Dose (Fdamdd)
0.262
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.7645
Admet Ext Ppb Applicability#Mdpvalue
0.957448
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.34579
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000529
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.293584
Quantitative Estimate Of Drug Likeness（Qed）
0.631