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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23387
- Core Entity Id
- 29178
- Source Entity Count
- 1
- Preferred Name
- Justicidin a
- Name En
- Pubchem Id
- 159982
- Smiles Canonical
- COC1=C(C=C2C(=C1)C(=C3C(=C2OC)COC3=O)C4=CC5=C(C=C4)OCO5)OC
- Molecular Formula
- C22H18O7
- Molecular Weight
- 394.3790
- Inchikey
- ANFSXHKDCKWWDB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)14-9-27-22(23)20(14)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C(=C3C(=C2OC)COC3=O)C4=CC5=C(C=C4)OCO5)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.9317
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6210
- Polar Surface Area
- 72.4500
- Molecular Volume
- 298.0600
- Alogp
- 3.5840
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Justicidin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Justicidin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Justicidin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
justicidin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
25001-57-4
Role
alias
Source
HERB_v2
Preferred
No
Name
25001-57-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6093
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6093
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40179709
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40179709
Role
alias
Source
HERB_v2
Preferred
No
Name
JUSTICIDIN A [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
JUSTICIDIN A [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Justicidin-A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Justicidin-A
Role
alias
Source
HERB_v2
Preferred
No
Name
Justicidins
Role
alias
Source
itcmdb_public
Preferred
No
Name
Justicidins
Role
alias
Source
HERB_v2
Preferred
No
Name
Q58EXN1G4M
Role
alias
Source
HERB_v2
Preferred
No
Name
Q58EXN1G4M
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-Q58EXN1G4M
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-Q58EXN1G4M
Role
alias
Source
itcmdb_public
Preferred
No
Name
爵床
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JUE CHUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Creeping Rostellularia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
25001-57-49-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-oneCHEBI:6093DTXSID40179709JUSTICIDIN A [MI]Justicidin-AJusticidinsQ58EXN1G4MUNII-Q58EXN1G4M爵床JUE CHUANGCreeping Rostellularia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031677
Npass
NPC239113
Tcmid
11974
Pub Chem
159982
Tcmbank
TCMBANKIN021629TCMBANKIN054280
Etcm Ingredient
Justicidin A
Itcmdb Generated
ITX-INGREDIENT-4E6DD0F7F180ITX-INGREDIENT-1952297FA7A2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.77143
Jx
1.83635
Jy
1.93569
Bic
0.6972
Cic
1.08654
Phi
4.43504
Sic
0.77633
Log D
3.584
Sc 0
29
Sc 1
33
Sc 2
49
Alog P
3.584
Chi 0
20.1206
Chi 1
14.1557
Chi 2
12.6053
In Ch I
InChI=1S/C22H18O7/c1-24-16-7-12-13(8-17(16)25-2)21(26-3)14-9-27-22(23)20(14)19(12)11-4-5-15-18(6-11)29-10-28-15/h4-8H,9-10H2,1-3H3
Mol Wt
394.3790000000001
Pmi X
378.788
Energy
119.68
Sc 3 C
12
Sc 3 P
74
Smiles
COC1=C(C=C2C(=C1)C(=C3C(=C2OC)COC3=O)C4=CC5=C(C=C4)OCO5)OC
Zagreb
164
Chi 3 C
1.83558
Chi 3 P
11.9067
Chi V 0
16.1587
Chi V 1
9.01592
Chi V 2
6.65875
Kappa 1
20.8779
Kappa 2
8.50145
Kappa 3
3.45653
Mol Log P
3.931700000000002
Sc 3 Ch
0
Alog P Mr
102.883
Chi 3 Ch
0
Dipole X
1.78055
Dipole Y
-4.89332
Dipole Z
0.00024
Iac Mean
1.45208
In Ch Ikey
ANFSXHKDCKWWDB-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
爵床
Admet Bbb
-0.168
Chi V 3 C
0.76945
Chi V 3 P
5.28063
Es Sum D O
12.693
Es Sum T N
0
E Adj Equ
475.282
E Adj Mag
648.242
Hba Count
7
Hbd Count
0
Iac Total
68.248
Jurs Rasa
0.73414
Jurs Rncg
0.14515
Jurs Rncs
1.3375
Jurs Rpcg
0.22831
Jurs Rpcs
2.20577
Jurs Rpsa
0.26585
Jurs Sasa
560.27
Jurs Tasa
411.319
Jurs Tpsa
148.951
Num Atoms
29
Num Bonds
33
Num Rings
5
Shadow Xy
109.992
Shadow Xz
44.5547
Shadow Yz
33.6227
Shadow Nu
4.57647
Tcm Name2
JUE CHUANG
V Adj Equ
333.703
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/4633.mol2
Reference
6, 1848, 1849, 1850, 4612, 5505
Chi V 3 Ch
0
Dipole Mag
5.20719
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
32.988
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.3831
Kappa 2 Am
6.99642
Kappa 3 Am
2.71496
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.305
Es Sum Aa Nh
0
Es Sum Aaa C
1.588
Es Sum Aas C
5.756
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.387
Es Sum S Ch3
4.728
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
99.5794
Jurs Dpsa 3
71.2982
Jurs Fnsa 1
0.41113
Jurs Fnsa 2
-0.98651
Jurs Fnsa 3
-0.08187
Jurs Fpsa 1
0.58886
Jurs Fpsa 2
0.75855
Jurs Fpsa 3
0.04538
Jurs Pnsa 1
230.345
Jurs Pnsa 2
-552.712
Jurs Pnsa 3
-45.8683
Jurs Ppsa 1
329.925
Jurs Ppsa 3
25.4299
Jurs Wnsa 1
129.056
Jurs Wnsa 2
-309.668
Jurs Wnsa 3
-25.6986
Jurs Wpsa 1
184.847
Jurs Wpsa 3
14.2476
Num Pi Bonds
0
Tcm Name En
Creeping Rostellularia
Admet Psa 2 D
70.881
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
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.325
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
7
Num H Donors
0
Admet Alog P98
3.584
Admet Ext Ppb
9.1008
Drug Likeness
0.621
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
9
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
3
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
7
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
25
Organic Count
29
Rad Of Gyration
3.52073
Shadow Xyfrac
0.58722
Shadow Xzfrac
0.84116
Shadow Yzfrac
0.82149
Strain Energy
75.42
Es Count Ss Ch2
2
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
394.105
Molecular Sasa
586.11
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.5694
Shadow Ylength
12.0306
Shadow Zlength
3.40204
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C2C(=C1)C(=C3C(=C2OC)COC3=O)C4=CC5=C(C=C4)OCO5)OC
Molecular Savol
519.405
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.35346
Admet Solubility
-5.585
Canonical Smiles
COC1=C(C=C2C(=C1)C(=C3C(=C2OC)COC3=O)C4=CC5=C(C=C4)OCO5)OC
Herb Alias Names
25001-57-4JusticidinsJusticidin-AUNII-Q58EXN1G4MQ58EXN1G4M9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-oneJUSTICIDIN A [MI]CHEBI:6093DTXSID40179709
Minimized Energy
44.26
Molecular Weight
394.110
Molecular Volume
298.06
Molecular Weight
394.4 g/mol
Num Macro Chains
0
Molecular Formula
C22H18O7
Molecular Formula
C22H18O7
Molecular Formula
C22H18O7
Num Rotatable Bonds
4
Num Aromatic Bonds
17
Num Aromatic Rings
3
Num Explicit Atoms
29
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
79.6748
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.692
Admet Ext Hepatotoxic
-0.131195
Admet Unknown Alog P98
0
Molecular Surface Area
375.99
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
72.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.135
Admet Ext Ppb Applicability#Md
12.4855
Fda Maximum Daily Dose (Fdamdd)
0.352
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.1201
Admet Ext Ppb Applicability#Mdpvalue
0.027874
Molecular Fractional Polar Surface Area
0.192
Admet Ext Hepatotoxic Applicability#Md
12.3314
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00004
Quantitative Estimate Of Drug Likeness（Qed）
0.621