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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16907
- Core Entity Id
- 21961
- Source Entity Count
- 1
- Preferred Name
- Dianthalexin
- Name En
- Pubchem Id
- 5281158
- Smiles Canonical
- C1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)O)C(=O)O2
- Molecular Formula
- C14H9NO3
- Molecular Weight
- 239.2300
- Inchikey
- MPLDCQODSRHTBW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H9NO3/c16-10-6-7-11-12(8-10)15-13(18-14(11)17)9-4-2-1-3-5-9/h1-8,16H
- Isomeric Smiles
- C1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)O)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 2.5606
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7080
- Polar Surface Area
- 58.8900
- Molecular Volume
- 169.4400
- Alogp
- 2.8980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dianthalexin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dianthalexin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dianthalexin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4H-3,1-Benzoxazin-4-one, 7-hydroxy-2-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-3,1-Benzoxazin-4-one, 7-hydroxy-2-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-2-phenyl-3,1-benzoxazin-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-2-phenyl-4H-3,1-benzoxazin-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-hydroxy-2-phenyl-4H-3,1-benzoxazin-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-2-phenyl-[3,1]benzoxazin-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
85915-62-4
Role
alias
Source
HERB_v2
Preferred
No
Name
85915-62-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NQY4T
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQY4T
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08477
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08477
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4491
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4491
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17574394
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17574394
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4H-3,1-Benzoxazin-4-one, 7-hydroxy-2-phenyl-7-hydroxy-2-phenyl-3,1-benzoxazin-4-one7-hydroxy-2-phenyl-4H-3,1-benzoxazin-4-one7-hydroxy-2-phenyl-[3,1]benzoxazin-4-one85915-62-4AC1NQY4TC08477CHEBI:4491SCHEMBL17574394
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023578HBIN023579
Tcmid
308955365
Pub Chem
5281158
Tcmbank
TCMBANKIN043824TCMBANKIN058325
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.46132
Jx
2.05788
Jy
2.14824
Bic
0.72
Cic
0.7086
Phi
2.51308
Sic
0.83006
Log D
2.792
Sc 0
18
Sc 1
20
Sc 2
28
Alog P
2.898
Chi 0
12.5352
Chi 1
8.73718
Chi 2
7.94901
In Ch I
InChI=1S/C14H9NO3/c16-10-6-7-11-12(8-10)15-13(18-14(11)17)9-4-2-1-3-5-9/h1-8,16H
Mol Wt
239.23
Pmi X
78.9297
Energy
29.53
Sc 3 C
6
Sc 3 P
37
Smiles
C1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)O)C(=O)O2
Zagreb
96
Chi 3 C
1.16046
Chi 3 P
6.63084
Chi V 0
9.32972
Chi V 1
5.43191
Chi V 2
3.87395
Kappa 1
13.005
Kappa 2
5.55102
Kappa 3
2.80496
Mol Log P
2.560600000000001
Sc 3 Ch
0
Alog P Mr
64.794
Chi 3 Ch
0
Dipole X
3.02383
Dipole Y
-0.51631
Dipole Z
4e-05
Iac Mean
1.54795
In Ch Ikey
MPLDCQODSRHTBW-UHFFFAOYSA-N
Is Chiral
0
Admet Bbb
-0.182
Chi V 3 C
0.38189
Chi V 3 P
2.63333
Es Sum D O
11.795
Es Sum T N
0
E Adj Equ
233.696
E Adj Mag
325.212
Hba Count
3
Hbd Count
1
Iac Total
41.7948
Jurs Rasa
0.67901
Jurs Rncg
0.2463
Jurs Rncs
12.984
Jurs Rpcg
0.40823
Jurs Rpcs
3.94399
Jurs Rpsa
0.32098
Jurs Sasa
401.94
Jurs Tasa
272.925
Jurs Tpsa
129.016
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
68.0063
Shadow Xz
36.048
Shadow Yz
22.0409
Shadow Nu
3.7843
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/2244.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
3.06759
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
4.24
Es Sum S Oh
9.409
Es Sum Ss O
5.168
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.829
Kappa 2 Am
4.17726
Kappa 3 Am
1.97963
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
13.529
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.566
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.211
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
-316.923
Jurs Dpsa 3
53.2853
Jurs Fnsa 1
0.89424
Jurs Fnsa 2
-1.31011
Jurs Fnsa 3
-0.11749
Jurs Fpsa 1
0.10575
Jurs Fpsa 2
0.07807
Jurs Fpsa 3
0.01508
Jurs Pnsa 1
359.432
Jurs Pnsa 2
-526.584
Jurs Pnsa 3
-47.2225
Jurs Ppsa 1
42.5086
Jurs Ppsa 3
6.06284
Jurs Wnsa 1
144.47
Jurs Wnsa 2
-211.655
Jurs Wnsa 3
-18.9806
Jurs Wpsa 1
17.0859
Jurs Wpsa 3
2.4369
Num Pi Bonds
0
Admet Psa 2 D
58.369
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
1
Es Count S Oh
1
Es Count Ss O
1
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
1
Admet Alog P98
2.898
Admet Ext Ppb
1.02342
Drug Likeness
0.708
Es Count Aa Ch
8
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
0
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
9
Num Ring Bonds
17
Organic Count
18
Rad Of Gyration
3.02483
Shadow Xyfrac
0.63846
Shadow Xzfrac
0.82393
Shadow Yzfrac
0.78306
Strain Energy
31.27
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
239.058
Molecular Sasa
415.684
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.8673
Shadow Ylength
8.27802
Shadow Zlength
3.40018
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)O)C(=O)O2
Molecular Savol
372.304
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.97231
Admet Solubility
-3.803
Canonical Smiles
C1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)O)C(=O)O2
Herb Alias Names
85915-62-44H-3,1-Benzoxazin-4-one, 7-hydroxy-2-phenyl-C084777-hydroxy-2-phenyl-[3,1]benzoxazin-4-oneAC1NQY4T7-hydroxy-2-phenyl-3,1-benzoxazin-4-one7-hydroxy-2-phenyl-4H-3,1-benzoxazin-4-oneCHEBI:4491SCHEMBL17574394
Minimized Energy
-1.74
Molecular Volume
169.44
Molecular Weight
239.23 g/mol
Num Macro Chains
0
Molecular Formula
C14H9NO3
Molecular Formula
C14H9NO3
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
94.2133
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.275
Admet Ext Hepatotoxic
-1.76363
Admet Unknown Alog P98
0
Molecular Surface Area
223.83
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
58.89
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.226
Admet Ext Ppb Applicability#Md
12.0727
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.7618
Admet Ext Ppb Applicability#Mdpvalue
0.080273
Molecular Fractional Polar Surface Area
0.263
Admet Ext Hepatotoxic Applicability#Md
10.7047
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.163101
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.01519