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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10363
- Core Entity Id
- 14680
- Source Entity Count
- 1
- Preferred Name
- Alpha-hydrojuglone
- Name En
- Pubchem Id
- 3083585
- Smiles Canonical
- C1=CC2=C(C=CC(=C2C(=C1)O)O)O
- Molecular Formula
- C10H8O3
- Molecular Weight
- 176.1710
- Inchikey
- NHEVNUARLCWEED-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H8O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,11-13H
- Isomeric Smiles
- C1=CC2=C(C=CC(=C2C(=C1)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.9566
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5370
- Polar Surface Area
- 60.6900
- Molecular Volume
- 129.3100
- Alogp
- 2.0120
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-hydrojuglone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-hydrojuglone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-hydrojuglone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4,5-Naphthalenetriol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4,5-Naphthalenetriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4,5-Trihydroxynaphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4,5-Trihydroxynaphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-DIHYDROXY-.ALPHA.-NAPHTHOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-DIHYDROXY-.ALPHA.-NAPHTHOL
Role
alias
Source
HERB_v2
Preferred
No
Name
41I30K2F5W
Role
alias
Source
itcmdb_public
Preferred
No
Name
41I30K2F5W
Role
alias
Source
HERB_v2
Preferred
No
Name
481-40-3
Role
alias
Source
HERB_v2
Preferred
No
Name
481-40-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID1012759
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID1012759
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID3032759
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID3032759
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-568-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-568-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Naphthalene-1,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Naphthalene-1,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-41I30K2F5W
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-41I30K2F5W
Role
alias
Source
itcmdb_public
Preferred
No
Name
α-hydrojuglone
Role
alias
Source
TCMBank
Preferred
No
Name
胡桃青皮;胡桃仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU TAO QING PI;HU TAO REN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
EngIish WaInut Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,4,5-Naphthalenetriol1,4,5-Trihydroxynaphthalene4,5-DIHYDROXY-.ALPHA.-NAPHTHOL41I30K2F5W481-40-3DTXCID1012759DTXSID3032759EINECS 207-568-0Naphthalene-1,4,5-triolUNII-41I30K2F5Wα-hydrojuglone胡桃青皮;胡桃仁HU TAO QING PI;HU TAO RENEngIish WaInut Seed
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015550
Npass
NPC67250
Tcmid
311349718
Tcm Id
215106910
Pub Chem
3083585
Tcmbank
TCMBANKIN036411TCMBANKIN056111
Itcmdb Generated
ITX-INGREDIENT-C944BDAC1D4D
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.60315
Jx
2.93094
Jy
3.01993
Bic
0.60744
Cic
1.09728
Phi
1.77215
Sic
0.70347
Log D
2.008
Sc 0
13
Sc 1
14
Sc 2
20
Alog P
2.012
Chi 0
9.42228
Chi 1
6.19837
Chi 2
5.68131
In Ch I
InChI=1S/C10H8O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,11-13H
Mol Wt
176.171
Pmi X
66.7659
Energy
24.62
Sc 3 C
5
Sc 3 P
27
Smiles
C1=CC2=C(C=CC(=C2C(=C1)O)O)O
Zagreb
68
Chi 3 C
0.9543
Chi 3 P
4.81369
Chi V 0
6.72839
Chi V 1
3.82552
Chi V 2
2.80351
Kappa 1
9.55102
Kappa 2
3.63
Kappa 3
1.64609
Mol Log P
1.9566
Sc 3 Ch
0
Alog P Mr
47.59
Chi 3 Ch
0
Dipole X
0.09147
Dipole Y
-0.64733
Dipole Z
0.00004
Iac Mean
1.44116
In Ch Ikey
NHEVNUARLCWEED-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
胡桃青皮;胡桃仁
Admet Bbb
-0.52
Chi V 3 C
0.32831
Chi V 3 P
1.97362
Es Sum D O
0
Es Sum T N
0
E Adj Equ
143.083
E Adj Mag
212.877
Hba Count
0
Hbd Count
3
Iac Total
30.2645
Jurs Rasa
0.60532
Jurs Rncg
0.28141
Jurs Rncs
10.9755
Jurs Rpcg
0.26883
Jurs Rpcs
2.01282
Jurs Rpsa
0.39467
Jurs Sasa
310.027
Jurs Tasa
187.666
Jurs Tpsa
122.361
Num Atoms
13
Num Bonds
14
Num Rings
2
Shadow Xy
49.6517
Shadow Xz
24.3971
Shadow Yz
22.2625
Shadow Nu
2.68007
Tcm Name2
HU TAO QING PI;HU TAO REN
V Adj Equ
109.466
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/3949.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
0.65375
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
28.208
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.19065
Kappa 2 Am
2.81271
Kappa 3 Am
1.1903
Num Hdonors
3
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
0
Es Count T N
0
Es Sum Aa Ch
7.427
Es Sum Aa Nh
0
Es Sum Aaa C
0.724
Es Sum Aas C
-0.028
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-245.298
Jurs Dpsa 3
52.3345
Jurs Fnsa 1
0.8956
Jurs Fnsa 2
-1.14616
Jurs Fnsa 3
-0.16208
Jurs Fpsa 1
0.10439
Jurs Fpsa 2
0.03178
Jurs Fpsa 3
0.00673
Jurs Pnsa 1
277.662
Jurs Pnsa 2
-355.338
Jurs Pnsa 3
-50.2468
Jurs Ppsa 1
32.3645
Jurs Ppsa 3
2.08768
Jurs Wnsa 1
86.0827
Jurs Wnsa 2
-110.164
Jurs Wnsa 3
-15.5779
Jurs Wpsa 1
10.0339
Jurs Wpsa 3
0.64723
Num Pi Bonds
0
Tcm Name En
EngIish WaInut Seed
Admet Psa 2 D
62.446
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
3
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
3
Num H Donors
3
Admet Alog P98
2.012
Admet Ext Ppb
-4.06605
Drug Likeness
0.537
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
2
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
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
3
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
11
Organic Count
13
Rad Of Gyration
1.92347
Shadow Xyfrac
0.66045
Shadow Xzfrac
0.78743
Shadow Yzfrac
0.79365
Strain Energy
26.11
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
176.047
Molecular Sasa
332.188
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.11242
Shadow Ylength
8.25004
Shadow Zlength
3.40006
Admet Bbb Level
2
Isomeric Smiles
C1=CC2=C(C=CC(=C2C(=C1)O)O)O
Molecular Savol
296.349
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.22215
Admet Solubility
-1.698
Canonical Smiles
C1=CC2=C(C=CC(=C2C(=C1)O)O)O
Herb Alias Names
Naphthalene-1,4,5-triol481-40-31,4,5-Naphthalenetriol1,4,5-TrihydroxynaphthaleneUNII-41I30K2F5W41I30K2F5WEINECS 207-568-0DTXSID3032759DTXCID10127594,5-DIHYDROXY-.ALPHA.-NAPHTHOL
Minimized Energy
-1.49
Molecular Volume
129.31
Molecular Weight
176.17 g/mol
Num Macro Chains
0
Molecular Formula
C10H8O3
Molecular Formula
C10H8O3
Num Rotatable Bonds
0
Num Aromatic Bonds
11
Num Aromatic Rings
2
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
123.156
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.381
Admet Ext Hepatotoxic
1.94698
Admet Unknown Alog P98
0
Molecular Surface Area
168.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
60.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.37
Admet Ext Ppb Applicability#Md
10.3083
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.0941
Admet Ext Ppb Applicability#Mdpvalue
0.812654
Molecular Fractional Polar Surface Area
0.36
Admet Ext Hepatotoxic Applicability#Md
9.84068
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000021
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.125227