Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Reference: 1Target: 13Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27120
- Core Entity Id
- 33330
- Source Entity Count
- 1
- Preferred Name
- Dhnq
- Name En
- Pubchem Id
- 10141
- Smiles Canonical
- C1=CC(=C2C(=O)C=CC(=O)C2=C1O)O
- Molecular Formula
- C10H6O4
- Molecular Weight
- 190.1540
- Inchikey
- RQNVIKXOOKXAJQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H
- Isomeric Smiles
- C1=CC(=C2C(=O)C=CC(=O)C2=C1O)O
- Cas Id
- 475-38-7
- Ob Score
- 41.4286
- Mol Logp
- 1.0330
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5990
- Polar Surface Area
- 74.5900
- Molecular Volume
- 133.0800
- Alogp
- 1.2730
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dhnq
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dhnq
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dhnq
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dhnq
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Naphthazarin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Naphthazarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Naphthazarin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Naphthazarin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
naphthazarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
东北核桃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DONG BEI HU TAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Northeast Walnut*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,4-Naphthalenedione, 2,3-dihydro-5,8-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Naphthalenedione, 5,8-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Naphthalenedione, 5,8-dihydroxy- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Naphthoquinone, 5,8-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
2.3-Dihydro-naphthazarin
Role
alias
Source
TCMBank
Preferred
No
Name
37790_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
388513_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
475-38-7
Role
alias
Source
HERB_v2
Preferred
No
Name
475-38-7
Role
alias
Source
TCMBank
Preferred
No
Name
475-38-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
4988-51-6
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-Dihydroxy-1,4-naphthalenedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8-Dihydroxy-1,4-naphthalenedione
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-Dihydroxy-1,4-naphthalenedione
Role
alias
Source
HERB_v2
Preferred
No
Name
5,8-Dihydroxy-1,4-naphthoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,8-Dihydroxy-1,4-naphthoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-Dihydroxy-1,4-naphthoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8-Dihydroxy-1,4-naphthosemiquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,8-Dihydroxy-1,4-naphthosemiquinone
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-Dihydroxy-1,4-naphthosemiquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8-Dihydroxy-1,4-tetralindione
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-Dihydroxynaphthaquinone
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-Dihydroxynaphthoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-Dihydroxynaphthoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,8-Dihydroxynaphthoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8-bis(oxidanyl)-2,3-dihydronaphthalene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-dihydroxy-2,3-dihydronaphthalene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-dihydroxynaphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8-dihydroxynaphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
5,8-dihydroxynaphthalene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
5,8-dihydroxytetralin-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
A827266
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-005214
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-69959
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS022505654
Role
alias
Source
TCMBank
Preferred
No
Name
C01938
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 6670
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1D0318
Role
alias
Source
TCMBank
Preferred
No
Name
DHNQ
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID40450045
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydroxynaphthoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-495-4
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-8216200508
Role
alias
Source
TCMBank
Preferred
No
Name
NAPHTHAZALIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
NAPHTHAZALIN
Role
alias
Source
HERB_v2
Preferred
No
Name
NAPTHAZARIN NPHZ
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_002143
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 26647
Role
alias
Source
TCMBank
Preferred
No
Name
NSC344555
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthazarin
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthazarin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthazarine
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthazarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthazarine
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthazarone
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthazarone
Role
alias
Source
TCMBank
Preferred
No
Name
Naphthazarone
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13568681
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00901191
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC17111188
Role
alias
Source
TCMBank
Preferred
No
Name
naphthazarin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Naphthazarin东北核桃DONG BEI HU TAONortheast Walnut*1,4-Naphthalenedione, 2,3-dihydro-5,8-dihydroxy-1,4-Naphthalenedione, 5,8-dihydroxy-1,4-Naphthalenedione, 5,8-dihydroxy- (9CI)1,4-Naphthoquinone, 5,8-dihydroxy-2.3-Dihydro-naphthazarin37790_FLUKA388513_ALDRICH475-38-74988-51-65,8-Dihydroxy-1,4-naphthalenedione5,8-Dihydroxy-1,4-naphthoquinone5,8-Dihydroxy-1,4-naphthosemiquinone5,8-Dihydroxy-1,4-tetralindione5,8-Dihydroxynaphthaquinone5,8-Dihydroxynaphthoquinone5,8-bis(oxidanyl)-2,3-dihydronaphthalene-1,4-dione5,8-dihydroxy-2,3-dihydronaphthalene-1,4-dione5,8-dihydroxynaphthalene-1,4-dione5,8-dihydroxytetralin-1,4-dioneA827266AIDS-005214AJ-69959AKOS022505654C01938CCRIS 6670CTK1D0318DTXSID40450045DihydroxynaphthoquinoneEINECS 207-495-4InChI=1/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12MCULE-8216200508NAPHTHAZALINNAPTHAZARIN NPHZNCI60_002143NSC 26647NSC344555NaphthazarineNaphthazaroneSCHEMBL13568681ZINC00901191ZINC17111188
Cross References
Trusted external identifiers retained for this final record.
Cas
475-38-7
Herb
HBIN023537HBIN036323
Npass
NPC232178NPC270665
Tcmid
15245
Tcmsp
MOL012145
Sym Map
SMIT12943SMIT16803
Tcm Id
1087413239132401324116887
Pub Chem
10141286701
Tcmbank
TCMBANKIN051421TCMBANKIN058180
Etcm Ingredient
Naphthazarin
Itcmdb Generated
ITX-INGREDIENT-0A866C02C92FITX-INGREDIENT-6423573438AFITX-INGREDIENT-EEC4279F2230
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.80735
Jx
2.74317
Jy
2.85185
Bic
0.63915
Cic
0.99999
Phi
1.80218
Sic
0.73735
Log D
1.273
Sc 0
14
Sc 1
15
Sc 2
22
Type
Other ingredients
Alog P
1.273
Chi 0
10.2925
Chi 1
6.60906
Chi 2
6.21853
In Ch I
InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H
Mol Wt
190.154
Pmi X
81.1137
Cas Id
475-38-7
Energy
15.17
Sc 3 C
6
Sc 3 P
30
Smiles
C1=CC(=C2C(=O)C=CC(=O)C2=C1O)Oc1([H])c(O[H])c(C(=O)C([H])=C([H])C2=O)c2c(O[H])c1[H]
Zagreb
74
Chi 3 C
1.16503
Chi 3 P
5.2274
Chi V 0
7.02032
Chi V 1
3.92682
Chi V 2
2.91564
Kappa 1
10.5155
Kappa 2
3.86776
Kappa 3
1.75999
Mol Log P
1.033
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
49.721
Chi 3 Ch
0
Dipole X
-2.24404
Dipole Y
-1.29527
Dipole Z
0.00053
Iac Mean
1.48547
In Ch Ikey
RQNVIKXOOKXAJQ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
41.42857541.4285754541.429
Suppress
0
Tcm Name
东北核桃
Admet Bbb
-0.967
Chi V 3 C
0.37195
Chi V 3 P
2.04023
Es Sum D O
22.587
Es Sum T N
0
E Adj Equ
160.414
E Adj Mag
240.215
Hba Count
2
Hbd Count
2
Iac Total
29.7095
Jurs Rasa
0.52416
Jurs Rncg
0.26175
Jurs Rncs
10.3211
Jurs Rpcg
0.27956
Jurs Rpcs
2.2282
Jurs Rpsa
0.47583
Jurs Sasa
318.399
Jurs Tasa
166.895
Jurs Tpsa
151.505
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
52.0253
Shadow Xz
22.9403
Shadow Yz
22.8657
Shadow Nu
2.53488
Tcm Name2
DONG BEI HU TAO
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/6139.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.59102
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
18.701
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.80225
Kappa 2 Am
2.86637
Kappa 3 Am
1.20925
Num Hdonors
2
Num Chains
4
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
2.358
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.837
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.146
Es Sum Dss C
-0.958
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-237.246
Jurs Dpsa 3
56.6255
Jurs Fnsa 1
0.87256
Jurs Fnsa 2
-1.20046
Jurs Fnsa 3
-0.16278
Jurs Fpsa 1
0.12743
Jurs Fpsa 2
0.08613
Jurs Fpsa 3
0.01506
Jurs Pnsa 1
277.823
Jurs Pnsa 2
-382.222
Jurs Pnsa 3
-51.829
Jurs Ppsa 1
40.5764
Jurs Ppsa 3
4.7965
Jurs Wnsa 1
88.4586
Jurs Wnsa 2
-121.699
Jurs Wnsa 3
-16.5023
Jurs Wpsa 1
12.9195
Jurs Wpsa 3
1.5272
Num Pi Bonds
0
Tcm Name En
Northeast Walnut*
Admet Psa 2 D
76.232
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
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
4
Num H Donors
2
Admet Alog P98
1.273
Admet Ext Ppb
-6.31986
Drug Likeness
0.599
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
Es Count S Ch3
0
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
4
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
11
Organic Count
14
Rad Of Gyration
2.05992
Shadow Xyfrac
0.72186
Shadow Xzfrac
0.78282
Shadow Yzfrac
0.80423
Strain Energy
16.89
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
190.027
Molecular Sasa
336.093
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.61877
Shadow Ylength
8.36209
Shadow Zlength
3.40006
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=C2C(=O)C=CC(=O)C2=C1O)O
Molecular Savol
303.435
Molecule Weight
190.16
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.57488
Admet Solubility
-1.742
Canonical Smiles
C1=CC(=C2C(=O)C=CC(=O)C2=C1O)O
Herb Alias Names
Naphthazarin5,8-Dihydroxy-1,4-naphthoquinone475-38-75,8-dihydroxynaphthalene-1,4-dioneNaphthazarineNaphthazarone5,8-Dihydroxynaphthoquinone5,8-Dihydroxy-1,4-naphthalenedioneNAPHTHAZALIN5,8-Dihydroxy-1,4-naphthosemiquinone
Minimized Energy
-1.72
Molecular Weight
190.030
Molecular Volume
133.08
Molecular Weight
190.15 g/mol190.152
Num Macro Chains
0
Molecular Formula
C10H6O4
Molecular Formula
C10H6O4
Molecular Formula
C10H6O4
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
0
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.351
Admet Ext Hepatotoxic
-1.01477
Admet Unknown Alog P98
0
Molecular Surface Area
175.49
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.42
Admet Ext Ppb Applicability#Md
10.1396
Fda Maximum Daily Dose (Fdamdd)
0.705
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.46705
Admet Ext Ppb Applicability#Mdpvalue
0.868022
Molecular Fractional Polar Surface Area
0.425
Admet Ext Hepatotoxic Applicability#Md
9.34783
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.236988
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.292711
Quantitative Estimate Of Drug Likeness（Qed）
0.599