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Herb: 4Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30620
- Core Entity Id
- 37218
- Source Entity Count
- 1
- Preferred Name
- Primin
- Name En
- Pubchem Id
- 84800
- Smiles Canonical
- CCCCCC1=CC(=O)C=C(C1=O)OC
- Molecular Formula
- C12H16O3
- Molecular Weight
- 208.2570
- Inchikey
- WLWIMKWZMGJRBS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3
- Isomeric Smiles
- CCCCCC1=CC(=O)C=C(C1=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.1752
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5130
- Polar Surface Area
- 43.3700
- Molecular Volume
- 176.9800
- Alogp
- 2.6470
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Primin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Primin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
primin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
15121-94-5
Role
alias
Source
HERB_v2
Preferred
No
Name
15121-94-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Cyclohexadiene-1,4-dione, 2-methoxy-6-pentyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Cyclohexadiene-1,4-dione, 2-methoxy-6-pentyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methoxy-6-n-pentyl-p-benzoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methoxy-6-n-pentyl-p-benzoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methoxy-6-pentyl-1,4-benzoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methoxy-6-pentyl-1,4-benzoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methoxy-6-n-pentyl-1,4-benzoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methoxy-6-n-pentyl-1,4-benzoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methoxy-6-pentylcyclohexa-2,5-diene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methoxy-6-pentylcyclohexa-2,5-diene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
580KA9SG8W
Role
alias
Source
itcmdb_public
Preferred
No
Name
580KA9SG8W
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8413
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8413
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-580KA9SG8W
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-580KA9SG8W
Role
alias
Source
itcmdb_public
Preferred
No
Name
鄂报春;高报春
Role
TCM_name
Source
TCMBank
Preferred
No
Name
E BAO CHUN;GAO BAO CHUN;Miconia sp.
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Top Primrose ;Oxlip
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
15121-94-52,5-Cyclohexadiene-1,4-dione, 2-methoxy-6-pentyl-2-Methoxy-6-n-pentyl-p-benzoquinone2-Methoxy-6-pentyl-1,4-benzoquinone2-methoxy-6-n-pentyl-1,4-benzoquinone2-methoxy-6-pentylcyclohexa-2,5-diene-1,4-dione580KA9SG8WCHEBI:8413UNII-580KA9SG8W鄂报春;高报春E BAO CHUN;GAO BAO CHUN;Miconia sp.Top Primrose ;Oxlip
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040725
Npass
NPC57463
Tcmid
17843
Pub Chem
84800
Tcmbank
TCMBANKIN012133TCMBANKIN057003
Itcmdb Generated
ITX-INGREDIENT-72BF41CF36EA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.24022
Jx
2.56511
Jy
2.67375
Bic
0.76277
Cic
0.66666
Phi
4.4328
Sic
0.82936
Log D
2.647
Sc 0
15
Sc 1
15
Sc 2
19
Alog P
2.647
Chi 0
11.2591
Chi 1
7.18507
Chi 2
5.85988
In Ch I
InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3
Mol Wt
208.257
Pmi X
66.073
Energy
4.05
Sc 3 C
4
Sc 3 P
23
Smiles
CCCCCC1=CC(=O)C=C(C1=O)OC
Zagreb
68
Chi 3 C
0.81445
Chi 3 P
4.60022
Chi V 0
9.20787
Chi V 1
5.23598
Chi V 2
3.57088
Kappa 1
13.0667
Kappa 2
6.55401
Kappa 3
3.81096
Mol Log P
2.1752
Sc 3 Ch
0
Alog P Mr
60.389
Chi 3 Ch
0
Dipole X
0.166
Dipole Y
-4.55051
Dipole Z
0.0005
Iac Mean
1.34856
In Ch Ikey
WLWIMKWZMGJRBS-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
鄂报春;高报春
Admet Bbb
-0.025
Chi V 3 C
0.28006
Chi V 3 P
2.37486
Es Sum D O
22.918
Es Sum T N
0
E Adj Equ
147.41
E Adj Mag
199.421
Hba Count
3
Hbd Count
0
Iac Total
41.8056
Jurs Rasa
0.74148
Jurs Rncg
0.29335
Jurs Rncs
5.4062
Jurs Rpcg
0.36037
Jurs Rpcs
2.52418
Jurs Rpsa
0.25851
Jurs Sasa
402.605
Jurs Tasa
298.526
Jurs Tpsa
104.079
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
64.2396
Shadow Xz
38.3742
Shadow Yz
21.3587
Shadow Nu
3.9789
Tcm Name2
E BAO CHUN;GAO BAO CHUN;Miconia sp.
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/7022.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.55352
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
4.86
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.8526
Kappa 2 Am
5.60993
Kappa 3 Am
3.13077
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
0
Es Sum Dds N
0
Es Sum Ds Ch
2.658
Es Sum Dss C
0.438
Es Sum S Ch3
3.508
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-184.748
Jurs Dpsa 3
45.2064
Jurs Fnsa 1
0.72944
Jurs Fnsa 2
-0.8583
Jurs Fnsa 3
-0.09545
Jurs Fpsa 1
0.27055
Jurs Fpsa 2
0.15889
Jurs Fpsa 3
0.01683
Jurs Pnsa 1
293.677
Jurs Pnsa 2
-345.553
Jurs Pnsa 3
-38.4274
Jurs Ppsa 1
108.928
Jurs Ppsa 3
6.77905
Jurs Wnsa 1
118.236
Jurs Wnsa 2
-139.121
Jurs Wnsa 3
-15.4711
Jurs Wpsa 1
43.8551
Jurs Wpsa 3
2.72928
Num Pi Bonds
0
Tcm Name En
Top Primrose ;Oxlip
Admet Psa 2 D
43.531
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
3.782
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
3
Num H Donors
0
Admet Alog P98
2.647
Admet Ext Ppb
-2.4243
Drug Likeness
0.513
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
0
Es Count Dds N
0
Es Count Ds Ch
2
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 Hacceptors
3
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.442
Shadow Xyfrac
0.59632
Shadow Xzfrac
0.83415
Shadow Yzfrac
0.78888
Strain Energy
3.26
Es Count Ss Ch2
4
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
208.11
Molecular Sasa
411.601
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.5294
Shadow Ylength
7.96236
Shadow Zlength
3.40029
Admet Bbb Level
2
Isomeric Smiles
CCCCCC1=CC(=O)C=C(C1=O)OC
Molecular Savol
358.76
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.887217
Admet Solubility
-3.079
Canonical Smiles
CCCCCC1=CC(=O)C=C(C1=O)OC
Herb Alias Names
15121-94-52-Methoxy-6-n-pentyl-p-benzoquinone2-methoxy-6-pentylcyclohexa-2,5-diene-1,4-dioneCHEBI:84132-methoxy-6-n-pentyl-1,4-benzoquinone2-Methoxy-6-pentyl-1,4-benzoquinone2,5-Cyclohexadiene-1,4-dione, 2-methoxy-6-pentyl-UNII-580KA9SG8W580KA9SG8W
Minimized Energy
0.79
Molecular Volume
176.98
Molecular Weight
208.25 g/mol
Num Macro Chains
0
Molecular Formula
C12H16O3
Molecular Formula
C12H16O3
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
76.3604
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.923
Admet Ext Hepatotoxic
-5.96498
Admet Unknown Alog P98
0
Molecular Surface Area
236.83
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
43.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.185
Admet Ext Ppb Applicability#Md
10.931
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.83547
Admet Ext Ppb Applicability#Mdpvalue
0.522847
Molecular Fractional Polar Surface Area
0.183
Admet Ext Hepatotoxic Applicability#Md
11.8146
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.147573
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00034