Relationship Network
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Ingredient: 1Target: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30542
- Core Entity Id
- 37134
- Source Entity Count
- 1
- Preferred Name
- Pq-1
- Name En
- Pubchem Id
- 24758392
- Smiles Canonical
- CC1=C2C(=C(C=C(C2=NC=C1)NCCCN)OC)OC3=CC=CC(=C3)C(F)(F)F.C(CC(=O)O)C(=O)O
- Molecular Formula
- C13H18O2
- Molecular Weight
- 206.2850
- Inchikey
- WKFUDLTXRQQGHB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H18O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7,14-15H,6H2,1-4H3
- Isomeric Smiles
- CC1=C(C=C(C(=C1C)O)CC=C(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.2233
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5760
- Polar Surface Area
- 49.6900
- Molecular Volume
- 287.0900
- Alogp
- 4.3300
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
PQ-1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pq-1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pq-1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pq-1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-dimethyl-5-(3-methyl-2-butenyl)hydroquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-dimethyl-5-(3-methyl-2-butenyl)hydroquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-dimethyl-5-(3-methylbut-2-en-1-yl)benzene-1,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-dimethyl-5-(3-methylbut-2-en-1-yl)benzene-1,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-dimethyl-5-(3-methylbut-2-enyl)-benzene-1,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-dimethyl-5-(3-methylbut-2-enyl)benzene-1,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-dimethyl-6-prenylquinol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-dimethyl-6-prenylquinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(3-methyl-2-butenyl)-2,3-dimethylhydroquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(3-methyl-2-butenyl)-2,3-dimethylhydroquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:16323
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:16323
Role
alias
Source
itcmdb_public
Preferred
No
Name
Plastoquinol-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Plastoquinol-1
Role
alias
Source
HERB_v2
Preferred
No
Name
plastoquinols
Role
alias
Source
HERB_v2
Preferred
No
Name
plastoquinols
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,3-dimethyl-5-(3-methyl-2-butenyl)hydroquinone2,3-dimethyl-5-(3-methylbut-2-en-1-yl)benzene-1,4-diol2,3-dimethyl-5-(3-methylbut-2-enyl)-benzene-1,4-diol2,3-dimethyl-5-(3-methylbut-2-enyl)benzene-1,4-diol2,3-dimethyl-6-prenylquinol5-(3-methyl-2-butenyl)-2,3-dimethylhydroquinoneCHEBI:16323Plastoquinol-1plastoquinols
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040629
Tcmid
31834
Pub Chem
2475839224892729
Tcmbank
TCMBANKIN037037
Etcm Ingredient
PQ-1
Itcmdb Generated
ITX-INGREDIENT-FC1AB40924A4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72565
Jx
3.92945
Jy
4.06303
Bic
0.80227
Cic
0.66666
Phi
12.8881
Sic
0.84821
Log D
4.33
Sc 0
21
Sc 1
20
Sc 2
22
Alog P
4.33
Chi 0
15.9244
Chi 1
10.1506
Chi 2
7.49993
In Ch I
InChI=1S/C13H18O2/c1-8(2)5-6-11-7-12(14)9(3)10(4)13(11)15/h5,7,14-15H,6H2,1-4H3
Mol Wt
206.285
Pmi X
72.9325
Energy
55.05
Sc 3 C
3
Sc 3 P
23
Smiles
CC1=C2C(=C(C=C(C2=NC=C1)NCCCN)OC)OC3=CC=CC(=C3)C(F)(F)F.C(CC(=O)O)C(=O)O
Zagreb
84
Chi 3 C
0.69104
Chi 3 P
5.56089
Chi V 0
13.2689
Chi V 1
7.65109
Chi V 2
5.00016
Kappa 1
21
Kappa 2
14.9174
Kappa 3
12.2495
Mol Log P
3.223340000000003
Sc 3 Ch
0
Alog P Mr
87.929
Chi 3 Ch
0
Dipole X
-3.84789
Dipole Y
1.25958
Dipole Z
0.63751
Iac Mean
1.2388
In Ch Ikey
WKFUDLTXRQQGHB-UHFFFAOYSA-N
Is Chiral
0
Admet Bbb
0.384
Chi V 3 C
0.27616
Chi V 3 P
3.2295
Es Sum D O
0
Es Sum T N
0
E Adj Equ
199.966
E Adj Mag
240.215
Hba Count
1
Hbd Count
2
Iac Total
60.7013
Jurs Rasa
0.84308
Jurs Rncg
0.2141
Jurs Rncs
8.1208
Jurs Rpcg
0.34877
Jurs Rpcs
4.63305
Jurs Rpsa
0.15691
Jurs Sasa
639.134
Jurs Tasa
538.845
Jurs Tpsa
100.289
Num Atoms
21
Num Bonds
20
Num Rings
0
Shadow Xy
101.364
Shadow Xz
79.0409
Shadow Yz
25.8993
Shadow Nu
6.0704
V Adj Equ
193.516
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/6997.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
4.09868
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
19.147
Es Sum Ss O
5.324
Es Sum T Ch
0
Es Sum Ts C
10.435
Kappa 1 Am
19.74
Kappa 2 Am
13.7107
Kappa 3 Am
11.1112
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
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
3.411
Es Sum Dds N
0
Es Sum Ds Ch
1.336
Es Sum Dss C
0
Es Sum S Ch3
3.81
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-398.091
Jurs Dpsa 3
68.9522
Jurs Fnsa 1
0.81142
Jurs Fnsa 2
-1.4757
Jurs Fnsa 3
-0.09725
Jurs Fpsa 1
0.18857
Jurs Fpsa 2
0.07228
Jurs Fpsa 3
0.01064
Jurs Pnsa 1
518.612
Jurs Pnsa 2
-943.164
Jurs Pnsa 3
-62.1501
Jurs Ppsa 1
120.522
Jurs Ppsa 3
6.80208
Jurs Wnsa 1
331.463
Jurs Wnsa 2
-602.808
Jurs Wnsa 3
-39.7223
Jurs Wpsa 1
77.0294
Jurs Wpsa 3
4.34744
Num Pi Bonds
0
Admet Psa 2 D
50.561
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
4
Es Sum Ss Ch2
7.152
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.62
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
2
Admet Alog P98
4.33
Admet Ext Ppb
2.46527
Drug Likeness
0.576
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
1
Es Count Dss C
0
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 Hacceptors
2
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
0
Organic Count
21
Rad Of Gyration
6.74161
Shadow Xyfrac
0.48318
Shadow Xzfrac
0.76266
Shadow Yzfrac
0.74943
Strain Energy
11.97
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
292.204
Molecular Sasa
573.761
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
25.0824
Shadow Ylength
8.3638
Shadow Zlength
4.13191
Admet Bbb Level
1
Isomeric Smiles
CC1=C(C=C(C(=C1C)O)CC=C(C)C)O
Molecular Savol
491.777
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.738114
Admet Solubility
-2.717
Canonical Smiles
CC1=C(C=C(C(=C1C)O)CC=C(C)C)O
Herb Alias Names
Plastoquinol-1CHEBI:163232,3-dimethyl-5-(3-methylbut-2-enyl)-benzene-1,4-diol2,3-dimethyl-5-(3-methylbut-2-en-1-yl)benzene-1,4-diol2,3-dimethyl-5-(3-methyl-2-butenyl)hydroquinone5-(3-methyl-2-butenyl)-2,3-dimethylhydroquinone2,3-dimethyl-5-(3-methylbut-2-enyl)benzene-1,4-diolplastoquinols2,3-dimethyl-6-prenylquinol
Minimized Energy
43.08
Molecular Weight
523.190
Molecular Volume
287.09
Molecular Weight
523.5 g/mol
Num Macro Chains
0
Molecular Formula
C25H28F3N3O6
Molecular Formula
C25H28F3N3O6
Molecular Formula
C13H18O2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
21
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
13
Molecular Polar Sasa
93.6851
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.241
Admet Ext Hepatotoxic
-6.86265
Admet Unknown Alog P98
0
Molecular Surface Area
357.36
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
49.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.163
Admet Ext Ppb Applicability#Md
11.1071
Fda Maximum Daily Dose (Fdamdd)
0.927
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.7063
Admet Ext Ppb Applicability#Mdpvalue
0.431301
Molecular Fractional Polar Surface Area
0.139
Admet Ext Hepatotoxic Applicability#Md
10.6068
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.020053
Quantitative Estimate Of Drug Likeness（Qed）
0.534