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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9342
- Core Entity Id
- 13551
- Source Entity Count
- 1
- Preferred Name
- Acamelin
- Name En
- Pubchem Id
- 156280
- Smiles Canonical
- CC1=CC2=C(O1)C(=O)C(=CC2=O)OC
- Molecular Formula
- C10H8O4
- Molecular Weight
- 192.1700
- Inchikey
- DNQLVCZXYPFUHF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H8O4/c1-5-3-6-7(11)4-8(13-2)9(12)10(6)14-5/h3-4H,1-2H3
- Isomeric Smiles
- CC1=CC2=C(O1)C(=O)C(=CC2=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.4973
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6760
- Polar Surface Area
- 56.5100
- Molecular Volume
- 144.0500
- Alogp
- 0.9860
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acamelin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acamelin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
acamelin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Methyl-6-methoxy-4,7-benzofurandione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-6-methoxy-4,7-benzofurandione
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-6-methoxy-furano-benzoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-6-methoxy-furano-benzoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methoxy-2-methyl-3,5-dihydrobenzofuran-4,7-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methoxy-2-methyl-3,5-dihydrobenzofuran-4,7-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-methoxy-2-methyl-1-benzofuran-4,7-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-methoxy-2-methyl-1-benzofuran-4,7-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
74161-27-6
Role
alias
Source
HERB_v2
Preferred
No
Name
74161-27-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040750048
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040750048
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2373
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2373
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70225122
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70225122
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4743838
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4743838
Role
alias
Source
itcmdb_public
Preferred
No
Name
黑木金合欢
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HEI MU JIN HE HUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Australian Blackwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Methyl-6-methoxy-4,7-benzofurandione2-methyl-6-methoxy-furano-benzoquinone6-Methoxy-2-methyl-3,5-dihydrobenzofuran-4,7-dione6-methoxy-2-methyl-1-benzofuran-4,7-dione74161-27-6AKOS040750048CHEBI:2373DTXSID70225122SCHEMBL4743838黑木金合欢HEI MU JIN HE HUANAustralian Blackwood
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014321
Tcmid
62
Pub Chem
156280
Tcmbank
TCMBANKIN031842TCMBANKIN057863
Itcmdb Generated
ITX-INGREDIENT-7757CF1A56A6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37878
Jx
2.47298
Jy
2.6299
Bic
0.77538
Cic
0.42857
Phi
1.85577
Sic
0.88743
Log D
0.986
Sc 0
14
Sc 1
15
Sc 2
22
Alog P
0.986
Chi 0
10.2925
Chi 1
6.63022
Chi 2
6.14471
In Ch I
InChI=1S/C10H8O4/c1-5-3-6-7(11)4-8(13-2)9(12)10(6)14-5/h3-4H,1-2H3
Mol Wt
192.17
Pmi X
61.7314
Energy
31.84
Sc 3 C
6
Sc 3 P
30
Smiles
CC1=CC2=C(O1)C(=O)C(=CC2=O)OC
Zagreb
74
Chi 3 C
1.15565
Chi 3 P
5.24774
Chi V 0
7.78769
Chi V 1
4.08356
Chi V 2
3.00593
Kappa 1
10.5155
Kappa 2
3.86776
Kappa 3
1.75999
Mol Log P
1.49732
Sc 3 Ch
0
Alog P Mr
49.939
Chi 3 Ch
0
Dipole X
-0.9619
Dipole Y
-0.88679
Dipole Z
-0.00047
Iac Mean
1.49491
In Ch Ikey
DNQLVCZXYPFUHF-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
黑木金合欢
Admet Bbb
-0.737
Chi V 3 C
0.40993
Chi V 3 P
2.03285
Es Sum D O
23.012
Es Sum T N
0
E Adj Equ
160.414
E Adj Mag
240.215
Hba Count
4
Hbd Count
0
Iac Total
32.8882
Jurs Rasa
0.63113
Jurs Rncg
0.27231
Jurs Rncs
6.01051
Jurs Rpcg
0.27185
Jurs Rpcs
2.10109
Jurs Rpsa
0.36886
Jurs Sasa
349.773
Jurs Tasa
220.755
Jurs Tpsa
129.018
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
54.6228
Shadow Xz
31.7271
Shadow Yz
21.3817
Shadow Nu
3.33584
Tcm Name2
HEI MU JIN HE HUAN
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/30.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.30829
Es Sum Aa N
0
Es Sum Aa O
5.129
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
4.77
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.89805
Kappa 2 Am
2.91983
Kappa 3 Am
1.23762
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
1.554
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.933
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.18
Es Sum Dss C
-0.611
Es Sum S Ch3
3.03
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-88.9249
Jurs Dpsa 3
47.4632
Jurs Fnsa 1
0.62711
Jurs Fnsa 2
-0.79475
Jurs Fnsa 3
-0.10969
Jurs Fpsa 1
0.37288
Jurs Fpsa 2
0.32872
Jurs Fpsa 3
0.02601
Jurs Pnsa 1
219.349
Jurs Pnsa 2
-277.979
Jurs Pnsa 3
-38.3641
Jurs Ppsa 1
130.424
Jurs Ppsa 3
9.09914
Jurs Wnsa 1
76.7224
Jurs Wnsa 2
-97.2297
Jurs Wnsa 3
-13.4187
Jurs Wpsa 1
45.6189
Jurs Wpsa 3
3.18263
Num Pi Bonds
0
Tcm Name En
Australian Blackwood
Admet Psa 2 D
56.085
Es Count Aa N
0
Es Count Aa O
1
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
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
0
Admet Alog P98
0.986
Admet Ext Ppb
-5.63449
Drug Likeness
0.676
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
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
4
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
10
Organic Count
14
Rad Of Gyration
2.21792
Shadow Xyfrac
0.59563
Shadow Xzfrac
0.82261
Shadow Yzfrac
0.77777
Strain Energy
8.73
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
192.042
Molecular Sasa
348.61
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.3428
Shadow Ylength
8.08486
Shadow Zlength
3.40027
Admet Bbb Level
3
Isomeric Smiles
CC1=CC2=C(O1)C(=O)C(=CC2=O)OC
Molecular Savol
310.789
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.48347
Admet Solubility
-2.202
Canonical Smiles
CC1=CC2=C(O1)C(=O)C(=CC2=O)OC
Herb Alias Names
74161-27-66-methoxy-2-methyl-1-benzofuran-4,7-dione6-Methoxy-2-methyl-3,5-dihydrobenzofuran-4,7-dione2-Methyl-6-methoxy-4,7-benzofurandioneCHEBI:2373SCHEMBL4743838DTXSID70225122AKOS0407500482-methyl-6-methoxy-furano-benzoquinone
Minimized Energy
23.11
Molecular Volume
144.05
Molecular Weight
192.17 g/mol
Num Macro Chains
0
Molecular Formula
C10H8O4
Molecular Formula
C10H8O4
Num Rotatable Bonds
1
Num Aromatic Bonds
5
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
1
Molecular Polar Sasa
93.0992
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.133
Admet Ext Hepatotoxic
-2.50091
Admet Unknown Alog P98
0
Molecular Surface Area
195.53
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
4
Molecular Polar Surface Area
56.51
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.267
Admet Ext Ppb Applicability#Md
10.5832
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.5247
Admet Ext Ppb Applicability#Mdpvalue
0.697781
Molecular Fractional Polar Surface Area
0.289
Admet Ext Hepatotoxic Applicability#Md
12.1486
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000086
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000087