Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25563
- Core Entity Id
- 31609
- Source Entity Count
- 1
- Preferred Name
- Mamegakinone
- Name En
- Pubchem Id
- 167673
- Smiles Canonical
- CC1=CC2=C(C(=C1)O)C(=O)C(=CC2=O)C3=CC(=O)C4=C(C3=O)C(=CC(=C4)C)O
- Molecular Formula
- C22H14O6
- Molecular Weight
- 374.3480
- Inchikey
- FMQQGWMGTKBWHR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H14O6/c1-9-3-13-15(23)7-11(21(27)19(13)17(25)5-9)12-8-16(24)14-4-10(2)6-18(26)20(14)22(12)28/h3-8,25-26H,1-2H3
- Isomeric Smiles
- CC1=CC2=C(C(=C1)O)C(=O)C(=CC2=O)C3=CC(=O)C4=C(C3=O)C(=CC(=C4)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.0256
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7940
- Polar Surface Area
- 108.7300
- Molecular Volume
- 273.3700
- Alogp
- 3.6120
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mamegakinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mamegakinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mamegakinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Mamegakinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
mamegakinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2,2')-Binaphthalene-1,1',4,4'-tetrone, 8,8'-dihydroxy-6,6'-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
17734-93-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
17734-93-9
Role
alias
Source
HERB_v2
Preferred
No
Name
17734-93-9
Role
alias
Source
TCMBank
Preferred
No
Name
6,6/'-Dimethyl-8,8/'-dihydroxy-2,2/'-binaphthalene-1,1/',4,4/'-tetraone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,6/'-Dimethyl-8,8/'-dihydroxy-2,2/'-binaphthalene-1,1/',4,4/'-tetraone
Role
alias
Source
HERB_v2
Preferred
No
Name
8,8'-Dihydroxy-6,6'-dimethyl-2,2'-binaphthalene-1,1',4,4'-tetrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,8'-Dihydroxy-6,6'-dimethyl-2,2'-binaphthalene-1,1',4,4'-tetrone
Role
alias
Source
HERB_v2
Preferred
No
Name
8,8'-Dihydroxy-6,6'-dimethyl-2,2'-binaphthalene-1,1',4,4'-tetrone
Role
alias
Source
TCMBank
Preferred
No
Name
8,8'-Dihydroxy-6,6'-dimethyl-[2,2'-binaphthalene]-1,1',4,4'-tetraone
Role
alias
Source
TCMBank
Preferred
No
Name
8-hydroxy-2-(8-hydroxy-6-methyl-1,4-dioxo-2-naphthyl)-6-methyl-naphthalene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
8-hydroxy-2-(8-hydroxy-6-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxy-2-(8-hydroxy-6-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione
Role
alias
Source
TCMBank
Preferred
No
Name
8-hydroxy-2-(8-hydroxy-6-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L50DQ
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6MZ4
Role
alias
Source
TCMBank
Preferred
No
Name
AK556425
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030531657
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4D6479
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70170289
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70170289
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70170289
Role
alias
Source
itcmdb_public
Preferred
No
Name
FMQQGWMGTKBWHR-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
FMQQGWMGTKBWHR-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
FMQQGWMGTKBWHR-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
Mamegakinone
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL11919739
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL11919739
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11919739
Role
alias
Source
itcmdb_public
Preferred
No
Name
[2,2'-Binaphthalene]-1,1',4,4'-tetrone, 8,8'-dihydroxy-6,6'-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
[2,2'-Binaphthalene]-1,1',4,4'-tetrone, 8,8'-dihydroxy-6,6'-dimethyl-
Role
alias
Source
itcmdb_public
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
Dateplum Persimmon
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2,2')-Binaphthalene-1,1',4,4'-tetrone, 8,8'-dihydroxy-6,6'-dimethyl-17734-93-96,6/'-Dimethyl-8,8/'-dihydroxy-2,2/'-binaphthalene-1,1/',4,4/'-tetraone8,8'-Dihydroxy-6,6'-dimethyl-2,2'-binaphthalene-1,1',4,4'-tetrone8,8'-Dihydroxy-6,6'-dimethyl-[2,2'-binaphthalene]-1,1',4,4'-tetraone8-hydroxy-2-(8-hydroxy-6-methyl-1,4-dioxo-2-naphthyl)-6-methyl-naphthalene-1,4-dione8-hydroxy-2-(8-hydroxy-6-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dioneAC1L50DQAC1Q6MZ4AK556425AKOS030531657CTK4D6479DTXSID70170289FMQQGWMGTKBWHR-UHFFFAOYSA-NSCHEMBL11919739[2,2'-Binaphthalene]-1,1',4,4'-tetrone, 8,8'-dihydroxy-6,6'-dimethyl-君迁子JUN QIAN ZIDateplum Persimmon
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034371
Npass
NPC102813
Tcmid
13456
Sym Map
SMIT16423
Pub Chem
167673
Tcmbank
TCMBANKIN008143TCMBANKIN052750
Etcm Ingredient
Mamegakinone
Itcmdb Generated
ITX-INGREDIENT-0BD8BE43CC21ITX-INGREDIENT-E50ACE543486
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37878
Jx
1.84734
Jy
1.90528
Bic
0.62267
Cic
1.42857
Phi
3.84949
Sic
0.70283
Log D
3.611
Sc 0
28
Sc 1
31
Sc 2
48
Type
Other ingredients
Alog P
3.612
Chi 0
20.3255
Chi 1
13.1844
Chi 2
13.062
In Ch I
InChI=1S/C22H14O6/c1-9-3-13-15(23)7-11(21(27)19(13)17(25)5-9)12-8-16(24)14-4-10(2)6-18(26)20(14)22(12)28/h3-8,25-26H,1-2H3
Mol Wt
374.3480000000001
Pmi X
165.555
Energy
28.96
Sc 3 C
14
Sc 3 P
68
Smiles
CC1=CC2=C(C(=C1)O)C(=O)C(=CC2=O)C3=CC(=O)C4=C(C3=O)C(=CC(=C4)C)O
Zagreb
158
Chi 3 C
2.67161
Chi 3 P
11.0649
Chi V 0
14.9915
Chi V 1
8.47781
Chi V 2
6.91599
Kappa 1
21.2404
Kappa 2
7.92187
Kappa 3
3.65484
Mol Log P
3.025640000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
103.697
Chi 3 Ch
0
Dipole X
-0.00006
Dipole Y
-0.00006
Dipole Z
0.00019
Iac Mean
1.41802
In Ch Ikey
FMQQGWMGTKBWHR-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
君迁子
Chi V 3 C
1.09602
Chi V 3 P
4.83908
Es Sum D O
50.941
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
0.62082
Jurs Rncg
0.16329
Jurs Rncs
6.26359
Jurs Rpcg
0.16273
Jurs Rpcs
1.37566
Jurs Rpsa
0.37917
Jurs Sasa
549.327
Jurs Tasa
341.035
Jurs Tpsa
208.292
Num Atoms
28
Num Bonds
31
Num Rings
4
Shadow Xy
104.954
Shadow Xz
51.9674
Shadow Yz
24.6629
Shadow Nu
5.31973
Tcm Name2
JUN QIAN ZI
V Adj Equ
312.765
V Adj Mag
369.16
Mol2 Path
/TCM_database/2003_3d_all/5174.mol2
Reference
6, 5505
Chi V 3 Ch
0
Dipole Mag
0.0002
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
20.36
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
2.62174
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
5.654
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.154
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.993
Es Sum Dss C
-3.113
Es Sum S Ch3
3.342
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-390.886
Jurs Dpsa 3
83.663
Jurs Fnsa 1
0.85578
Jurs Fnsa 2
-1.88731
Jurs Fnsa 3
-0.13639
Jurs Fpsa 1
0.14421
Jurs Fpsa 2
0.17439
Jurs Fpsa 3
0.01591
Jurs Pnsa 1
470.107
Jurs Pnsa 2
-1036.75
Jurs Pnsa 3
-74.919
Jurs Ppsa 1
79.2206
Jurs Ppsa 3
8.74398
Jurs Wnsa 1
258.242
Jurs Wnsa 2
-569.512
Jurs Wnsa 3
-41.1551
Jurs Wpsa 1
43.518
Jurs Wpsa 3
4.8033
Num Pi Bonds
0
Tcm Name En
Dateplum 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
3.612
Admet Ext Ppb
-0.448978
Drug Likeness
0.794
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
6
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
4.13559
Shadow Xyfrac
0.63377
Shadow Xzfrac
0.84493
Shadow Yzfrac
0.79227
Strain Energy
32.35
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
538.371
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.0884
Shadow Ylength
9.15504
Shadow Zlength
3.40024
Admet Bbb Level
4
Isomeric Smiles
CC1=CC2=C(C(=C1)O)C(=O)C(=CC2=O)C3=CC(=O)C4=C(C3=O)C(=CC(=C4)C)O
Molecular Savol
484.451
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.88184
Admet Solubility
-5.057
Canonical Smiles
CC1=CC2=C(C(=C1)O)C(=O)C(=CC2=O)C3=CC(=O)C4=C(C3=O)C(=CC(=C4)C)O
Herb Alias Names
17734-93-98-hydroxy-2-(8-hydroxy-6-methyl-1,4-dioxonaphthalen-2-yl)-6-methylnaphthalene-1,4-dione(2,2')-Binaphthalene-1,1',4,4'-tetrone, 8,8'-dihydroxy-6,6'-dimethyl-6,6/'-Dimethyl-8,8/'-dihydroxy-2,2/'-binaphthalene-1,1/',4,4/'-tetraone8,8'-Dihydroxy-6,6'-dimethyl-2,2'-binaphthalene-1,1',4,4'-tetroneSCHEMBL11919739DTXSID70170289FMQQGWMGTKBWHR-UHFFFAOYSA-N[2,2'-Binaphthalene]-1,1',4,4'-tetrone, 8,8'-dihydroxy-6,6'-dimethyl-
Minimized Energy
-3.39
Molecular Weight
374.080
Molecular Volume
273.37
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
-4.706
Admet Ext Hepatotoxic
-0.082914
Admet Unknown Alog P98
0
Molecular Surface Area
352.41
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
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
0.362
Admet Ext Ppb Applicability#Md
9.75499
Fda Maximum Daily Dose (Fdamdd)
0.955
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.5545
Admet Ext Ppb Applicability#Mdpvalue
0.950271
Molecular Fractional Polar Surface Area
0.308
Admet Ext Hepatotoxic Applicability#Md
9.71335
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000859
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.159864
Quantitative Estimate Of Drug Likeness（Qed）
0.794