Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23176
- Core Entity Id
- 28947
- Source Entity Count
- 1
- Preferred Name
- Jaranol
- Name En
- Pubchem Id
- 5318869
- Smiles Canonical
- COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O
- Molecular Formula
- C17H14O6
- Molecular Weight
- 314.2930
- Inchikey
- BJBUTJQYZDYRMJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O6/c1-21-11-7-12(19)14-13(8-11)23-16(17(22-2)15(14)20)9-3-5-10(18)6-4-9/h3-8,18-19H,1-2H3
- Isomeric Smiles
- COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O
- Cas Id
- 3301-49-3
- Ob Score
- 50.8288
- Mol Logp
- 2.8884
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7720
- Polar Surface Area
- 85.2200
- Molecular Volume
- 244.5500
- Alogp
- 2.3230
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Jaranol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Jaranol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Jaranol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Jaranol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,7-Di-O-methyl kaempferol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-Di-O-methyl kaempferol
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Di-O-methyl kaempferol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3301-49-3
Role
alias
Source
TCMBank
Preferred
No
Name
3301-49-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
3301-49-3
Role
alias
Source
HERB_v2
Preferred
No
Name
4',5-Dihydroxy-3,7-dimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-1330
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5,4'-dihydroxy-3,7-dimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,4'-dihydroxy-3,7-dimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,4'-dihydroxy-3,7-dimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-4H-chromen-4-one #
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5FAQ11412T
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSXDF
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000321
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS039056
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948397
Role
alias
Source
TCMBank
Preferred
No
Name
BJBUTJQYZDYRMJ-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL349724
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90186645
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 4',5-dihydroxy-3,7-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Jaranol
Role
alias
Source
TCMBank
Preferred
No
Name
KAMATAKENIN
Role
alias
Source
HERB_v2
Preferred
No
Name
KAMATAKENIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempferol 3,7-dimethyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Kaempferol 3,7-dimethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Kaempferol 3,7-dimethyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kumatakenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Kumatakenin
Role
alias
Source
TCMBank
Preferred
No
Name
Kumatakenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kumatakillin
Role
alias
Source
HERB_v2
Preferred
No
Name
Kumatakillin
Role
alias
Source
TCMBank
Preferred
No
Name
Kumatakillin
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12112690
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000177
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-740-355
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00169188-01
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL3351483
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-5FAQ11412T
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5FAQ11412T
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-5FAQ11412T
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC5732364
Role
alias
Source
TCMBank
Preferred
No
Name
kumatakenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Glycyrrhiza uralensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Radix Glycyrrhizae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
豆科;黄耆;土砂仁;南川冠唇花;黄芪(膜荚黄芪)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Glycyrrhiza sp. (Fabaceae);HUANG QI;TU SHA REN;NAN CHUAN GUAN CHUN HUA;HUANG QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Membranous Milkvetch ;Japanese Galangal;Prain Microtoena;Membranous Milkvetch
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,7-Di-O-methyl kaempferol3301-49-34',5-Dihydroxy-3,7-dimethoxyflavone4CN-13304H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-5,4'-dihydroxy-3,7-dimethoxyflavone5-Hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-4H-chromen-4-one #5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-4-chromenone5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-chromen-4-one5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxy-chromone5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxychromen-4-one5FAQ11412TAC1NSXDFACon1_000321AIDS039056AKOS032948397BJBUTJQYZDYRMJ-UHFFFAOYSA-NCHEMBL349724DTXSID90186645Flavone, 4',5-dihydroxy-3,7-dimethoxy-KAMATAKENINKaempferol 3,7-dimethyl etherKumatakeninKumatakillinLMPK12112690MEGxp0_000177MolPort-001-740-355NCGC00169188-01SCHEMBL3351483UNII-5FAQ11412TZINC5732364甘草Glycyrrhiza uralensisRadix Glycyrrhizae13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal豆科;黄耆;土砂仁;南川冠唇花;黄芪(膜荚黄芪)Glycyrrhiza sp. (Fabaceae);HUANG QI;TU SHA REN;NAN CHUAN GUAN CHUN HUA;HUANG QIMembranous Milkvetch ;Japanese Galangal;Prain Microtoena;Membranous Milkvetch
Cross References
Trusted external identifiers retained for this final record.
Cas
3301-49-3
Herb
HBIN031446HBIN032348
Npass
NPC146679
Tcmid
12327
Tcmsp
MOL000239
Sym Map
SMIT01477SMIT02882
Tcm Id
3129
Pub Chem
5318869
Tcmbank
TCMBANKIN061723TCMBANKIN036574TCMBANKIN050854
Etcm Ingredient
kumatakenin
Itcmdb Generated
ITX-INGREDIENT-3C7B94768BB0ITX-INGREDIENT-568E4FFC4781ITX-INGREDIENT-E052BB7BCC3A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.74095
Jx
2.07174
Jy
2.19103
Bic
0.7416
Cic
0.7826
Phi
4.07878
Sic
0.82699
Log D
1.897
Sc 0
23
Sc 1
25
Sc 2
36
Type
Other ingredients
Alog P
2.323
Chi 0
16.5601
Chi 1
11.0452
Chi 2
9.91112
In Ch I
InChI=1S/C17H14O6/c1-21-11-7-12(19)14-13(8-11)23-16(17(22-2)15(14)20)9-3-5-10(18)6-4-9/h3-8,18-19H,1-2H3
Mol Wt
314.2929999999999
Pmi X
161.031
Cas Id
3301-49-3
Energy
58.06
Sc 3 C
9
Sc 3 P
50
Smiles
COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O
Zagreb
122
37 Flag
37
Chi 3 C
1.63756
Chi 3 P
8.66469
Chi V 0
12.4915
Chi V 1
6.76039
Chi V 2
4.86009
C Count
17
Kappa 1
17.8112
Kappa 2
7.48611
Kappa 3
3.51999
Mol Log P
2.888400000000003
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
83.272
Chi 3 Ch
0
Dipole X
4.2505
Dipole Y
-0.75271
Dipole Z
-0.04906
Iac Mean
1.47162
In Ch Ikey
BJBUTJQYZDYRMJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
50.8288167750.82881750.829
Suppress
0
Tcm Name
甘草
Admet Bbb
-0.792
Chi V 3 C
0.56497
Chi V 3 P
3.47572
Es Sum D O
12.605
Es Sum T N
0
E Adj Equ
322.128
E Adj Mag
444.235
Hba Count
4
Hbd Count
2
Iac Total
54.4502
Jurs Rasa
0.64997
Jurs Rncg
0.16649
Jurs Rncs
8.84841
Jurs Rpcg
0.21947
Jurs Rpcs
1.64328
Jurs Rpsa
0.35002
Jurs Sasa
487.902
Jurs Tasa
317.124
Jurs Tpsa
170.778
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
88.4719
Shadow Xz
45.5219
Shadow Yz
26.2529
Shadow Nu
4.01654
Tcm Name2
Glycyrrhiza uralensis
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/甘草/Glycyrrhiza uralensis/structure/kumatakenin.mol2
Reference
2, 6, 2431, 4752
Chi V 3 Ch
0
Dipole Mag
4.31691
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
19.441
Es Sum Ss O
16.011
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.5421
Kappa 2 Am
6.03601
Kappa 3 Am
2.69603
Num Hdonors
2
Num Chains
6
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
8.992
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.959
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.307
Es Sum S Ch3
2.797
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-69.5786
Jurs Dpsa 3
71.2913
Jurs Fnsa 1
0.5713
Jurs Fnsa 2
-1.23845
Jurs Fnsa 3
-0.1222
Jurs Fpsa 1
0.42869
Jurs Fpsa 2
0.43645
Jurs Fpsa 3
0.02392
Jurs Pnsa 1
278.74
Jurs Pnsa 2
-604.241
Jurs Pnsa 3
-59.6177
Jurs Ppsa 1
209.162
Jurs Ppsa 3
11.6736
Jurs Wnsa 1
135.998
Jurs Wnsa 2
-294.81
Jurs Wnsa 3
-29.0876
Jurs Wpsa 1
102.05
Jurs Wpsa 3
5.69558
Num Pi Bonds
0
Tcm Name En
Radix Glycyrrhizae
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Admet Psa 2 D
85.722
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
3
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
2.324
Admet Ext Ppb
-2.15743
Drug Likeness
0.772
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
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
6
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.33938
Shadow Xyfrac
0.62653
Shadow Xzfrac
0.76858
Shadow Yzfrac
0.74673
Strain Energy
35.47
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
314.079
Molecular Sasa
493.895
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.4237
Shadow Ylength
9.15529
Shadow Zlength
3.84004
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O
Molecular Savol
438.388
Molecule Weight
314.31
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.61452
Admet Solubility
-3.336
Canonical Smiles
COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O
Herb Alias Names
Kumatakenin3301-49-3Kumatakillin5,4'-dihydroxy-3,7-dimethoxyflavoneKaempferol 3,7-dimethyl ether3,7-Di-O-methyl kaempferol5-hydroxy-2-(4-hydroxyphenyl)-3,7-dimethoxychromen-4-oneUNII-5FAQ11412TKAMATAKENIN
Minimized Energy
22.59
Molecular Weight
314.080
Molecular Volume
244.55
Molecular Weight
314.29
Molecule Formula
C17H14O6
Num Macro Chains
0
Molecular Formula
C17H14O6
Molecular Formula
C17H14O6
Molecular Formula
C17H14O6
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
132.586
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.881
Admet Ext Hepatotoxic
1.8896
Admet Unknown Alog P98
0
Molecular Surface Area
305.93
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
85.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.268
Admet Ext Ppb Applicability#Md
10.6162
Fda Maximum Daily Dose (Fdamdd)
0.240
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.75087
Admet Ext Ppb Applicability#Mdpvalue
0.682226
Molecular Fractional Polar Surface Area
0.278
Admet Ext Hepatotoxic Applicability#Md
10.071
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.165503
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.07705
Quantitative Estimate Of Drug Likeness（Qed）
0.772