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Herb: 12Ingredient: 1Target: 4Links: 16
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17271
- Core Entity Id
- 22366
- Source Entity Count
- 1
- Preferred Name
- Dimethulen
- Name En
- Pubchem Id
- 10719
- Smiles Canonical
- CCC1=CC2=C(C=CC2=C(C=C1)C)C
- Molecular Formula
- C14H16
- Molecular Weight
- 184.2820
- Inchikey
- GXGJIOMUZAGVEH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3
- Isomeric Smiles
- CCC1=CC2=C(C=CC2=C(C=C1)C)C
- Cas Id
- 529-05-5
- Ob Score
- 25.3507
- Mol Logp
- 3.9706
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6290
- Polar Surface Area
- 0.0000
- Molecular Volume
- 166.3500
- Alogp
- 4.6530
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dimethulen
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dimethulen
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dimethulen
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,4-Dimethyl-7-ethylazulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Dimethyl-7-ethylazulene
Role
alias
Source
HERB_v2
Preferred
No
Name
529-05-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
529-05-5
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Ethyl-1,4-dimethylazulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Ethyl-1,4-dimethylazulene
Role
alias
Source
HERB_v2
Preferred
No
Name
Azulene, 7-ethyl-1,4-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azulene, 7-ethyl-1,4-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
BA 2784
Role
alias
Source
HERB_v2
Preferred
No
Name
BA 2784
Role
alias
Source
itcmdb_public
Preferred
No
Name
Camazulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Camazulene
Role
alias
Source
HERB_v2
Preferred
No
Name
Chamazulen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chamazulen
Role
alias
Source
HERB_v2
Preferred
No
Name
Chamazulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chamazulene
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethulene
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
乌药
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU YAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Combined Spicebush
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,4-dimethyl-7-ethylazulene
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
1,4-Dimethyl-7-ethylazulene529-05-57-Ethyl-1,4-dimethylazuleneAzulene, 7-ethyl-1,4-dimethyl-BA 2784CamazuleneChamazulenChamazuleneDimethulene乌药WU YAOCombined Spicebush
Cross References
Trusted external identifiers retained for this final record.
Cas
529-05-5
Herb
HBIN024044HBIN001441HBIN020207
Npass
NPC22760
Tcmid
3464
Tcmsp
MOL010904
Sym Map
SMIT01330SMIT11872
Tcm Id
58019525153391557215573155741794921995219962199721998219992200022001220022200322004
Pub Chem
10719
Tcmbank
TCMBANKIN053384TCMBANKIN060738
Etcm Ingredient
Chamazulene
Itcmdb Generated
ITX-INGREDIENT-3F3CDA153991ITX-INGREDIENT-BB5CD3303BD7
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.80735
Jx
2.73242
Jy
2.73242
Bic
0.64956
Cic
0.99999
Phi
2.28363
Sic
0.73735
Log D
4.653
Sc 0
14
Sc 1
15
Sc 2
21
Type
Other ingredients
Alog P
4.653
Chi 0
10.1294
Chi 1
6.71954
Chi 2
5.94695
In Ch I
InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3
Mol Wt
184.282
Pmi X
70.1894
Cas Id
529-05-5
Energy
49.82
Sc 3 C
5
Sc 3 P
28
Smiles
c12c(c([H])c([H])c1C([H])([H])[H])c(C([H])([H])[H])c([H])c([H])c(C([H])([H])C([H])([H])[H])c2[H]
Zagreb
72
Chi 3 C
0.94769
Chi 3 P
5.18019
Chi V 0
9.09385
Chi V 1
5.20937
Chi V 2
3.93284
Kappa 1
10.5155
Kappa 2
4.24489
Kappa 3
2.0204
Mol Log P
3.970640000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
62.232
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
-0.00001
Iac Mean
0.99679
In Ch Ikey
GXGJIOMUZAGVEH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
25.3507025825.351
Suppress
0
Tcm Name
乌药
Admet Bbb
1.284
Chi V 3 C
0.55086
Chi V 3 P
2.92524
Es Sum D O
0
Es Sum T N
0
E Adj Equ
156.25
E Adj Mag
226.477
Hba Count
0
Hbd Count
0
Iac Total
29.9037
Jurs Rasa
1
Jurs Rncg
0.09981
Jurs Rncs
6.14754
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
363.497
Jurs Tasa
363.497
Jurs Tpsa
0
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
58.9837
Shadow Xz
29.6435
Shadow Yz
26.4879
Shadow Nu
3.14164
Tcm Name2
WU YAO
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/1319.mol2
Reference
1, 6
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
9.26263
Kappa 2 Am
3.4516
Kappa 3 Am
1.55781
Num Hdonors
0
Num Chains
3
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
11.197
Es Sum Aa Nh
0
Es Sum Aaa C
2.797
Es Sum Aas C
4.166
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
6.566
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-363.497
Jurs Dpsa 3
17.2415
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.61404
Jurs Fnsa 3
-0.04744
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
363.497
Jurs Pnsa 2
-223.202
Jurs Pnsa 3
-17.2415
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
132.13
Jurs Wnsa 2
-81.1331
Jurs Wnsa 3
-6.26724
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Combined Spicebush
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
1.104
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
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
4.653
Admet Ext Ppb
2.44193
Drug Likeness
0.629
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
3
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
16
Num Ring Bonds
11
Organic Count
14
Rad Of Gyration
2.05504
Shadow Xyfrac
0.57754
Shadow Xzfrac
0.81584
Shadow Yzfrac
0.81481
Strain Energy
23.21
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
184.125
Molecular Sasa
386.549
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.6842
Shadow Ylength
9.55883
Shadow Zlength
3.40081
Admet Bbb Level
0
Isomeric Smiles
CCC1=CC2=C(C=CC2=C(C=C1)C)C
Molecular Savol
337.202
Molecule Weight
184.3
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.841932
Admet Solubility
-5.357
Canonical Smiles
CCC1=CC2=C(C=CC2=C(C=C1)C)C
Herb Alias Names
ChamazuleneChamazulen529-05-57-Ethyl-1,4-dimethylazuleneCamazuleneDimethulene1,4-Dimethyl-7-ethylazuleneAzulene, 7-ethyl-1,4-dimethyl-BA 2784
Minimized Energy
26.61
Molecular Weight
184.130
Molecular Volume
166.35
Molecular Weight
184.277
Molecule Formula
C14H16
Num Macro Chains
0
Molecular Formula
C14H16
Molecular Formula
C14H16
Molecular Formula
C14H16
Num Rotatable Bonds
1
Num Aromatic Bonds
11
Num Aromatic Rings
2
Num Explicit Atoms
14
Num Explicit Bonds
15
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
-5.353
Admet Ext Hepatotoxic
-0.88641
Admet Unknown Alog P98
0
Molecular Surface Area
215.79
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
10.6069
Fda Maximum Daily Dose (Fdamdd)
0.132
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.0725
Admet Ext Ppb Applicability#Mdpvalue
0.686623
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.83499
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000256
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.126647
Quantitative Estimate Of Drug Likeness（Qed）
0.629