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Herb: 3Ingredient: 1Target: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22556
- Core Entity Id
- 28256
- Source Entity Count
- 1
- Preferred Name
- Isodiospyrin
- Name En
- Pubchem Id
- 99298
- Smiles Canonical
- CC1=CC2=C(C(=O)C=CC2=O)C(=C1C3=C4C(=O)C=CC(=O)C4=C(C=C3C)O)O
- Molecular Formula
- C22H14O6
- Molecular Weight
- 374.3480
- Inchikey
- OEEOHKZVBKYMBA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H14O6/c1-9-7-11-12(23)3-4-13(24)19(11)22(28)18(9)17-10(2)8-16(27)20-14(25)5-6-15(26)21(17)20/h3-8,27-28H,1-2H3
- Isomeric Smiles
- CC1=CC2=C(C(=O)C=CC2=O)C(=C1C3=C4C(=O)C=CC(=O)C4=C(C=C3C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.2520
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7930
- Polar Surface Area
- 108.7300
- Molecular Volume
- 281.2500
- Alogp
- 3.6920
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isodiospyrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isodiospyrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isodiospyrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isodiospyrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
20175-84-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
20175-84-2
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxo-1-naphthyl)-7-methyl-naphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxo-1-naphthyl)-7-methyl-naphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
89475-33-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
89475-33-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6002
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6002
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoldiospyrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoldiospyrin
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC208731
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC208731
Role
alias
Source
itcmdb_public
Preferred
No
Name
[1,2'-Binaphthalene]-5,5',8,8'-tetrone, 1',4-dihydroxy-2,3'-dimethyl-, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
[1,2'-Binaphthalene]-5,5',8,8'-tetrone, 1',4-dihydroxy-2,3'-dimethyl-, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
rac-Isodiospyrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
rac-Isodiospyrin
Role
alias
Source
HERB_v2
Preferred
No
Name
君迁子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JUN QIAN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
DatepIum Persimmon
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
20175-84-25-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxo-1-naphthyl)-7-methyl-naphthalene-1,4-dione5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione89475-33-2CHEBI:6002IsoldiospyrinNSC208731[1,2'-Binaphthalene]-5,5',8,8'-tetrone, 1',4-dihydroxy-2,3'-dimethyl-, (-)-rac-Isodiospyrin君迁子JUN QIAN ZIDatepIum Persimmon
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030671
Npass
NPC50924
Tcmid
11376
Tcm Id
20207
Pub Chem
99298
Tcmbank
TCMBANKIN019182TCMBANKIN051336
Etcm Ingredient
Isodiospyrin
Itcmdb Generated
ITX-INGREDIENT-6DEA52375A2CITX-INGREDIENT-EBF7621831E1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.00862
Jx
2.09803
Jy
2.15689
Bic
0.55445
Cic
1.79873
Phi
3.84949
Sic
0.62583
Log D
3.669
Sc 0
28
Sc 1
31
Sc 2
48
Alog P
3.692
Chi 0
20.3255
Chi 1
13.2181
Chi 2
12.8768
In Ch I
InChI=1S/C22H14O6/c1-9-7-11-12(23)3-4-13(24)19(11)22(28)18(9)17-10(2)8-16(27)20-14(25)5-6-15(26)21(17)20/h3-8,27-28H,1-2H3
Mol Wt
374.3480000000001
Pmi X
191.695
Energy
102.44
Sc 3 C
14
Sc 3 P
70
Smiles
CC1=CC2=C(C(=O)C=CC2=O)C(=C1C3=C4C(=O)C=CC(=O)C4=C(C=C3C)O)O
Zagreb
158
Chi 3 C
2.534
Chi 3 P
11.2575
Chi V 0
14.9915
Chi V 1
8.48977
Chi V 2
6.80089
Kappa 1
21.2404
Kappa 2
7.92187
Kappa 3
3.44897
Mol Log P
3.252040000000003
Sc 3 Ch
0
Alog P Mr
105.215
Chi 3 Ch
0
Dipole X
-0.01487
Dipole Y
-5.56931
Dipole Z
-0.01886
Iac Mean
1.41802
In Ch Ikey
OEEOHKZVBKYMBA-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
君迁子
Chi V 3 C
1.02949
Chi V 3 P
5.02865
Es Sum D O
49.319
Es Sum T N
0
E Adj Equ
450.388
E Adj Mag
632.156
Hba Count
4
Hbd Count
2
Iac Total
59.5571
Jurs Rasa
0.62868
Jurs Rncg
0.16759
Jurs Rncs
6.50045
Jurs Rpcg
0.16433
Jurs Rpcs
1.1907
Jurs Rpsa
0.37131
Jurs Sasa
519.407
Jurs Tasa
326.543
Jurs Tpsa
192.863
Num Atoms
28
Num Bonds
31
Num Rings
4
Shadow Xy
98.7611
Shadow Xz
55.6267
Shadow Yz
35.0757
Shadow Nu
2.7072
Tcm Name2
JUN QIAN ZI
V Adj Equ
312.765
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/4400.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
5.56935
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
21.147
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.9101
Kappa 2 Am
6.01816
Kappa 3 Am
2.46646
Num Hdonors
2
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
4
Es Count T N
0
Es Sum Aa Ch
2.82
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.337
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.411
Es Sum Dss C
-1.959
Es Sum S Ch3
3.255
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-400.093
Jurs Dpsa 3
72.8636
Jurs Fnsa 1
0.88514
Jurs Fnsa 2
-1.90193
Jurs Fnsa 3
-0.12718
Jurs Fpsa 1
0.11485
Jurs Fpsa 2
0.13201
Jurs Fpsa 3
0.01311
Jurs Pnsa 1
459.75
Jurs Pnsa 2
-987.874
Jurs Pnsa 3
-66.0538
Jurs Ppsa 1
59.657
Jurs Ppsa 3
6.80982
Jurs Wnsa 1
238.797
Jurs Wnsa 2
-513.108
Jurs Wnsa 3
-34.3088
Jurs Wpsa 1
30.9862
Jurs Wpsa 3
3.53706
Num Pi Bonds
0
Tcm Name En
DatepIum Persimmon
Admet Psa 2 D
110.834
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
6
Num H Donors
2
Admet Alog P98
3.692
Admet Ext Ppb
0.898733
Drug Likeness
0.793
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
4
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
6
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
22
Organic Count
28
Rad Of Gyration
3.82498
Shadow Xyfrac
0.72028
Shadow Xzfrac
0.67
Shadow Yzfrac
0.69254
Strain Energy
88.05
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
374.079
Molecular Sasa
542.874
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9922
Shadow Ylength
9.14562
Shadow Zlength
5.53788
Admet Bbb Level
4
Isomeric Smiles
CC1=CC2=C(C(=O)C=CC2=O)C(=C1C3=C4C(=O)C=CC(=O)C4=C(C=C3C)O)O
Molecular Savol
490.208
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.88184
Admet Solubility
-5.146
Canonical Smiles
CC1=CC2=C(C(=O)C=CC2=O)C(=C1C3=C4C(=O)C=CC(=O)C4=C(C=C3C)O)O
Herb Alias Names
20175-84-2Isoldiospyrinrac-Isodiospyrin89475-33-25-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dioneNSC208731CHEBI:6002[1,2'-Binaphthalene]-5,5',8,8'-tetrone, 1',4-dihydroxy-2,3'-dimethyl-, (-)-5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxo-1-naphthyl)-7-methyl-naphthalene-1,4-dione
Minimized Energy
14.39
Molecular Weight
374.080
Molecular Volume
281.25
Molecular Weight
374.3 g/mol
Num Macro Chains
0
Molecular Formula
C22H14O6
Molecular Formula
C22H14O6
Molecular Formula
C22H14O6
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
195.011
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-4.599
Admet Ext Hepatotoxic
0.297674
Admet Unknown Alog P98
0
Molecular Surface Area
352.34
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
108.73
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.359
Admet Ext Ppb Applicability#Md
9.76807
Fda Maximum Daily Dose (Fdamdd)
0.930
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.5388
Admet Ext Ppb Applicability#Mdpvalue
0.948373
Molecular Fractional Polar Surface Area
0.308
Admet Ext Hepatotoxic Applicability#Md
9.71569
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00089
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.159172
Quantitative Estimate Of Drug Likeness（Qed）
0.445