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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3593
- Core Entity Id
- 7180
- Source Entity Count
- 1
- Preferred Name
- 3,5-dimethylbutylbenzene
- Name En
- Pubchem Id
- 528693
- Smiles Canonical
- CCCCC1=CC(=CC(=C1)C)C
- Molecular Formula
- C12H18
- Molecular Weight
- 162.2760
- Inchikey
- GINMJHHVPMUMGK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H18/c1-4-5-6-12-8-10(2)7-11(3)9-12/h7-9H,4-6H2,1-3H3
- Isomeric Smiles
- CCCCC1=CC(=CC(=C1)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.6460
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6360
- Polar Surface Area
- 0.0000
- Molecular Volume
- 157.7700
- Alogp
- 4.6570
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,5-Dimethylbutylbenzene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,5-Dimethylbutylbenzene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,5-dimethylbutylbenzene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,5-dimethylbutylbenzene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,5-dimethylbutylbenzene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3-Dimethyl-5-butyl-benzen
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dimethyl-5-butyl-benzen
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Dimethyl-5-n-Butylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Dimethyl-5-n-Butylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-butyl-3,5-dimethylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-butyl-3,5-dimethylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1601-74-7
Role
alias
Source
HERB_v2
Preferred
No
Name
1601-74-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene, 1-butyl-3,5-dimethyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene, 1-butyl-3,5-dimethyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-312043
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-312043
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401037096
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401037096
Role
alias
Source
itcmdb_public
Preferred
No
Name
GINMJHHVPMUMGK-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
GINMJHHVPMUMGK-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
benzene-1,3-dimethyl-5-butyl
Role
alias
Source
HERB_v2
Preferred
No
Name
benzene-1,3-dimethyl-5-butyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
starbld0006167
Role
alias
Source
HERB_v2
Preferred
No
Name
starbld0006167
Role
alias
Source
itcmdb_public
Preferred
No
Name
山楂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN ZHA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Hawthorn
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3-Dimethyl-5-butyl-benzen1,3-Dimethyl-5-n-Butylbenzene1-butyl-3,5-dimethylbenzene1601-74-7Benzene, 1-butyl-3,5-dimethylDB-312043DTXSID401037096GINMJHHVPMUMGK-UHFFFAOYSA-Nbenzene-1,3-dimethyl-5-butylstarbld0006167山楂SHAN ZHAChinese Hawthorn
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007664
Npass
NPC122901
Tcmid
6328
Sym Map
SMIT21036
Pub Chem
528693
Tcmbank
TCMBANKIN006659TCMBANKIN055775
Etcm Ingredient
3,5-Dimethylbutylbenzene
Itcmdb Generated
ITX-INGREDIENT-7471C4E9AB6FITX-INGREDIENT-7C52268B00F8ITX-INGREDIENT-461C48854B17
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.85538
Jx
2.71561
Jy
2.71561
Bic
0.73085
Cic
0.72957
Phi
3.33304
Sic
0.79649
Log D
4.657
Sc 0
12
Sc 1
12
Sc 2
15
Type
Other ingredients
Alog P
4.657
Chi 0
8.97469
Chi 1
5.71954
Chi 2
4.9257
In Ch I
InChI=1S/C12H18/c1-4-5-6-12-8-10(2)7-11(3)9-12/h7-9H,4-6H2,1-3H3
Mol Wt
162.276
Pmi X
38.1915
Energy
11.94
Sc 3 C
3
Sc 3 P
16
Smiles
CCCCC1=CC(=CC(=C1)C)C
Zagreb
54
Chi 3 C
0.78147
Chi 3 P
3.24206
Chi V 0
8.35337
Chi V 1
4.79271
Chi V 2
3.59951
Kappa 1
10.0833
Kappa 2
4.88888
Kappa 3
3.51562
Mol Log P
3.646040000000003
Sc 3 Ch
0
Version
v2
Alog P Mr
54.984
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
-0.00001
Iac Mean
0.97095
In Ch Ikey
GINMJHHVPMUMGK-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
山楂
Admet Bbb
1.285
Chi V 3 C
0.45118
Chi V 3 P
2.10047
Es Sum D O
0
Es Sum T N
0
E Adj Equ
106.313
E Adj Mag
147.207
Hba Count
0
Hbd Count
0
Iac Total
29.1285
Jurs Rasa
1
Jurs Rncg
0.10987
Jurs Rncs
7.58962
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
359.874
Jurs Tasa
359.874
Jurs Tpsa
0
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
54.8094
Shadow Xz
33.2329
Shadow Yz
21.5839
Shadow Nu
3.49596
Tcm Name2
SHAN ZHA
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/2509.mol2
Reference
2
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
9.30912
Kappa 2 Am
4.29648
Kappa 3 Am
3.0165
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
6.82
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.274
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
6.576
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-359.874
Jurs Dpsa 3
17.6981
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.59487
Jurs Fnsa 3
-0.04918
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
359.874
Jurs Pnsa 2
-214.077
Jurs Pnsa 3
-17.6981
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
129.509
Jurs Wnsa 2
-77.0408
Jurs Wnsa 3
-6.36909
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Chinese Hawthorn
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
3.828
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
4.657
Admet Ext Ppb
2.2337
Drug Likeness
0.636
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
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
18
Num Ring Bonds
6
Organic Count
12
Rad Of Gyration
1.91185
Shadow Xyfrac
0.57479
Shadow Xzfrac
0.82222
Shadow Yzfrac
0.79132
Strain Energy
13.66
Es Count Ss Ch2
3
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
162.141
Molecular Sasa
380.477
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.887
Shadow Ylength
8.02171
Shadow Zlength
3.4002
Admet Bbb Level
0
Isomeric Smiles
CCCCC1=CC(=CC(=C1)C)C
Molecular Savol
327.662
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.7643
Admet Solubility
-4.797
Canonical Smiles
CCCCC1=CC(=CC(=C1)C)C
Herb Alias Names
1-butyl-3,5-dimethylbenzene1601-74-7starbld00061671,3-Dimethyl-5-butyl-benzenbenzene-1,3-dimethyl-5-butyl1,3-Dimethyl-5-n-ButylbenzeneBenzene, 1-butyl-3,5-dimethylGINMJHHVPMUMGK-UHFFFAOYSA-NDTXSID401037096DB-312043
Minimized Energy
-1.72
Molecular Weight
162.140
Molecular Volume
157.77
Molecular Weight
162.271
Num Macro Chains
0
Molecular Formula
C12H18
Molecular Formula
C12H18
Molecular Formula
C12H18
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.483
Admet Ext Hepatotoxic
-4.31378
Admet Unknown Alog P98
0
Molecular Surface Area
208.26
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
11.1163
Fda Maximum Daily Dose (Fdamdd)
0.091
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.7329
Admet Ext Ppb Applicability#Mdpvalue
0.426599
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.85016
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.035895
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.53327
Quantitative Estimate Of Drug Likeness（Qed）
0.636