Relationship Network
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Trial: 2Herb: 2Ingredient: 1Meta-analysis: 1Reference: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36550
- Core Entity Id
- 43820
- Source Entity Count
- 1
- Preferred Name
- Vitamin k3
- Name En
- Pubchem Id
- 4055
- Smiles Canonical
- CC1=CC(=O)C2=CC=CC=C2C1=O
- Molecular Formula
- C11H8O2
- Molecular Weight
- 172.1830
- Inchikey
- MJVAVZPDRWSRRC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
- Isomeric Smiles
- CC1=CC(=O)C2=CC=CC=C2C1=O
- Cas Id
- Ob Score
- Mol Logp
- 2.0119
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5990
- Polar Surface Area
- 34.1400
- Molecular Volume
- 131.7100
- Alogp
- 2.2040
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methyl-1,4-naphthoquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Methyl-1,4-naphthoquinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-methyl-1,4-naphthoquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methyl-1,4-naphthoquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vitamin k(3)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vitamin k(3)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
vitamin k(3)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
胡桃仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU TAO REN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
EngIish WaInut Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-Methyl-1,4-naphthoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyl-1,4-naphthoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methylnaphthoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylnaphthoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methylnaphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methylnaphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
58-27-5
Role
alias
Source
HERB_v2
Preferred
No
Name
58-27-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kappaxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Kappaxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kayquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
Kayquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Menaphthone
Role
alias
Source
HERB_v2
Preferred
No
Name
Menaphthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thyloquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thyloquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
Vitamin K3
Role
alias
Source
HERB_v2
Preferred
No
Name
Vitamin K3
Role
alias
Source
itcmdb_public
Preferred
No
Name
menadione
Role
alias
Source
itcmdb_public
Preferred
No
Name
menadione
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Methyl-1,4-naphthoquinoneVitamin k(3)胡桃仁HU TAO RENEngIish WaInut Seed2-Methylnaphthoquinone2-methylnaphthalene-1,4-dione58-27-5KappaxinKayquinoneMenaphthoneThyloquinonemenadione
Cross References
Trusted external identifiers retained for this final record.
Hit
C0211
Herb
HBIN005945HBIN034731HBIN048070HBIN048071
Npass
NPC284475NPC43945
Tcmid
1460423270
Tcm Id
13732137331496914970
Pub Chem
4055
Tcmbank
TCMBANKIN005742TCMBANKIN056622TCMBANKIN059880
Drug Bank
DB00170
Etcm Ingredient
2-Methyl-1,4-naphthoquinone
Itcmdb Generated
ITX-INGREDIENT-2E93BB4C6BDFITX-INGREDIENT-EE6D664E2ED1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08505
Jx
2.64544
Jy
2.70504
Bic
0.71381
Cic
0.61538
Phi
1.62143
Sic
0.83369
Log D
2.204
Sc 0
13
Sc 1
14
Sc 2
20
Alog P
2.204
Chi 0
9.42228
Chi 1
6.19837
Chi 2
5.66155
In Ch I
InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
Mol Wt
172.183
Pmi X
59.3331
Energy
13.52
Sc 3 C
5
Sc 3 P
27
Smiles
CC1=CC(=O)C2=CC=CC=C2C1=Oc1([H])c([H])c(C(=O)C(C([H])([H])[H])=C([H])C2=O)c2c([H])c1[H]
Zagreb
68
Chi 3 C
0.93602
Chi 3 P
4.92224
Chi V 0
7.20324
Chi V 1
4.06294
Chi V 2
3.0663
Kappa 1
9.55102
Kappa 2
3.63
Kappa 3
1.64609
Mol Log P
2.0119
Sc 3 Ch
0
Alog P Mr
50.615
Chi 3 Ch
0
Dipole X
-1.34617
Dipole Y
-0.64097
Dipole Z
0.0003
Iac Mean
1.34213
In Ch Ikey
MJVAVZPDRWSRRC-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
胡桃仁
Admet Bbb
-0.02
Chi V 3 C
0.39863
Chi V 3 P
2.1429
Es Sum D O
22.954
Es Sum T N
0
E Adj Equ
143.083
E Adj Mag
212.877
Hba Count
2
Hbd Count
0
Iac Total
28.1849
Jurs Rasa
0.7496
Jurs Rncg
0.34243
Jurs Rncs
14.8229
Jurs Rpcg
0.42711
Jurs Rpcs
3.40429
Jurs Rpsa
0.25039
Jurs Sasa
323.495
Jurs Tasa
242.492
Jurs Tpsa
81.0025
Num Atoms
13
Num Bonds
14
Num Rings
2
Shadow Xy
50.9437
Shadow Xz
27.7803
Shadow Yz
21.5119
Shadow Nu
2.93844
Tcm Name2
HU TAO REN
V Adj Equ
109.466
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/5776.mol2
Reference
1423
Chi V 3 Ch
0
Dipole Mag
1.49097
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
7.92396
Kappa 2 Am
2.66011
Kappa 3 Am
1.10854
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
6.894
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.033
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.393
Es Sum Dss C
0.395
Es Sum S Ch3
1.662
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-260.215
Jurs Dpsa 3
36.0011
Jurs Fnsa 1
0.90219
Jurs Fnsa 2
-0.762
Jurs Fnsa 3
-0.10119
Jurs Fpsa 1
0.0978
Jurs Fpsa 2
0.0433
Jurs Fpsa 3
0.0101
Jurs Pnsa 1
291.855
Jurs Pnsa 2
-246.501
Jurs Pnsa 3
-32.7326
Jurs Ppsa 1
31.6399
Jurs Ppsa 3
3.2685
Jurs Wnsa 1
94.4135
Jurs Wnsa 2
-79.7418
Jurs Wnsa 3
-10.5888
Jurs Wpsa 1
10.2354
Jurs Wpsa 3
1.05734
Num Pi Bonds
0
Tcm Name En
EngIish WaInut Seed
Admet Psa 2 D
34.601
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
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
2.204
Admet Ext Ppb
1.69605
Drug Likeness
0.599
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
Es Count S Ch3
1
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
8
Num Ring Bonds
11
Organic Count
13
Rad Of Gyration
2.04656
Shadow Xyfrac
0.62682
Shadow Xzfrac
0.81777
Shadow Yzfrac
0.77777
Strain Energy
15.46
Es Count Ss Ch2
0
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
172.052
Molecular Sasa
334.066
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.99101
Shadow Ylength
8.13451
Shadow Zlength
3.4001
Admet Bbb Level
2
Isomeric Smiles
CC1=CC(=O)C2=CC=CC=C2C1=O
Molecular Savol
298.204
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.89439
Admet Solubility
-3.252
Canonical Smiles
CC1=CC(=O)C2=CC=CC=C2C1=O
Herb Alias Names
menadione58-27-5Vitamin K32-methylnaphthalene-1,4-dioneMenaphthoneKayquinone2-MethylnaphthoquinoneThyloquinoneKappaxin
Minimized Energy
-1.94
Molecular Weight
172.050
Molecular Volume
131.71
Molecular Weight
0172.18172.18 g/mol
Num Macro Chains
0
Molecular Formula
C11H8O2
Molecular Formula
C11H8O2
Molecular Formula
C11H8O2
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
70.3297
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.395
Admet Ext Hepatotoxic
-8.58463
Admet Unknown Alog P98
0
Molecular Surface Area
174.3
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
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
34.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.21
Admet Ext Ppb Applicability#Md
9.1825
Fda Maximum Daily Dose (Fdamdd)
0.908
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.09949
Admet Ext Ppb Applicability#Mdpvalue
0.992998
Molecular Fractional Polar Surface Area
0.195
Admet Ext Hepatotoxic Applicability#Md
8.44126
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.738569
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.730952
Quantitative Estimate Of Drug Likeness（Qed）
0.599