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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40762
- Core Entity Id
- 83773
- Source Entity Count
- 1
- Preferred Name
- 8-C-prenylkaempferol
- Name En
- Pubchem Id
- 5318624
- Smiles Canonical
- CC(C)=CCc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc12
- Molecular Formula
- C20H18O6
- Molecular Weight
- 354.3530
- Inchikey
- NADCVNHITZNGJU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H18O6/c1-10(2)3-8-13-14(22)9-15(23)16-17(24)18(25)19(26-20(13)16)11-4-6-12(21)7-5-11/h3-7,9,21-23,25H,8H2,1-2H3
- Isomeric Smiles
- Cas Id
- Ob Score
- 38.0443
- Mol Logp
- 3.7290
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 107.2200
- Molecular Volume
- 268.5600
- Alogp
- 3.7290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-C-prenylkaempferol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-c-prenylkaempferol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
山豆根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sophora tonkinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
0V5XK67Y0S
Role
alias
Source
TCMBank
Preferred
No
Name
28610-31-3
Role
alias
Source
TCMBank
Preferred
No
Name
3,4',5,7-Tetrahydroxy-8-(3-methyl-2-butenyl)flavone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
4'-Desmethylicaritin
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-2888
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one,3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)-
Role
alias
Source
TCMBank
Preferred
No
Name
8-Prenylkaempferol
Role
alias
Source
TCMBank
Preferred
No
Name
8-isopentenyl-kaempferol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSX3I
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS025288161
Role
alias
Source
TCMBank
Preferred
No
Name
BG01643044
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL192159
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70415743
Role
alias
Source
TCMBank
Preferred
No
Name
De-O-methylanhydroicaritin
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0666133
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111981
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-039-063-533
Role
alias
Source
TCMBank
Preferred
No
Name
Noranhydroicaritin
Role
alias
Source
TCMBank
Preferred
No
Name
Noranhydroicartin
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL4223551
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-0V5XK67Y0S
Role
alias
Source
TCMBank
Preferred
No
Name
W-202198
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC14762765
Role
alias
Source
TCMBank
Preferred
No
Name
desmethylicaritin
Role
alias
Source
TCMBank
Preferred
No
Name
desmethylanhydroicaritin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
淫羊藿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Epimedium wushanese
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Epimedium Herb
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
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
山豆根Sophora tonkinensis2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal0V5XK67Y0S28610-31-33,4',5,7-Tetrahydroxy-8-(3-methyl-2-butenyl)flavone3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-chromenone3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromone4'-Desmethylicaritin4CN-28884H-1-Benzopyran-4-one,3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)-8-Prenylkaempferol8-isopentenyl-kaempferolAC1NSX3IAKOS025288161BG01643044CHEMBL192159DTXSID70415743De-O-methylanhydroicaritinFT-0666133LMPK12111981MolPort-039-063-533NoranhydroicaritinNoranhydroicartinSCHEMBL4223551UNII-0V5XK67Y0SW-202198ZINC14762765desmethylicaritindesmethylanhydroicaritin淫羊藿Epimedium wushaneseEpimedium Herb13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023470HBIN023468
Tcm Id
10536
Pub Chem
5318624
Tcmbank
TCMBANKIN002256TCMBANKIN058804TCMBANKIN039133
Etcm Ingredient
8-c-prenylkaempferol
Itcmdb Generated
ITX-INGREDIENT-C03EB08DD53AITX-INGREDIENT-D8E4A88B6939
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.64237
Jx
2.10524
Jy
2.19467
Bic
0.69918
Cic
1.05806
Phi
4.86271
Sic
0.7749
Log D
2.48
Sc 0
26
Sc 1
28
Sc 2
41
Alog P
3.729
Chi 0
19.0077
Chi 1
12.2906
Chi 2
11.7043
Pmi X
326.537
Energy
36.02
Sc 3 C
11
Sc 3 P
55
Smiles
C1(c2c([H])c([H])c(O[H])c([H])c2[H])=C(C(c3c(O1)c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[H])c([H])c3O[H])=O)O[H]
Zagreb
138
37 Flag
37
Chi 3 C
2.23925
Chi 3 P
9.57537
Chi V 0
14.2766
Chi V 1
7.95599
Chi V 2
6.23888
C Count
20
Kappa 1
20.727
Kappa 2
8.56632
Kappa 3
4.3795
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
97.976
Chi 3 Ch
0
Dipole X
2.12155
Dipole Y
4.67784
Dipole Z
-0.00509
Iac Mean
1.43654
Is Chiral
0
Ob Score
38.044335
Tcm Name
山豆根
Chi V 3 C
0.93552
Chi V 3 P
4.04518
Es Sum D O
12.595
Es Sum T N
0
E Adj Equ
378.974
E Adj Mag
521.319
Hba Count
2
Hbd Count
4
Iac Total
63.208
Jurs Rasa
0.63135
Jurs Rncg
0.14762
Jurs Rncs
7.56089
Jurs Rpcg
0.23453
Jurs Rpcs
1.52945
Jurs Rpsa
0.36864
Jurs Sasa
546.668
Jurs Tasa
345.141
Jurs Tpsa
201.527
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
101.598
Shadow Xz
41.1118
Shadow Yz
33.0794
Shadow Nu
4.26317
Tcm Name2
Epimedium wushanese
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山豆根/Structures/8-C-prenylkaempferol.mol2
Chi V 3 Ch
0
Dipole Mag
5.13646
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
39.968
Es Sum Ss O
5.743
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.1892
Kappa 2 Am
6.95087
Kappa 3 Am
3.39892
Num Chains
8
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
6.813
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.147
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.845
Es Sum Dss C
-0.557
Es Sum S Ch3
3.784
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-414.312
Jurs Dpsa 3
84.9103
Jurs Fnsa 1
0.87894
Jurs Fnsa 2
-2.14887
Jurs Fnsa 3
-0.14337
Jurs Fpsa 1
0.12105
Jurs Fpsa 2
0.11521
Jurs Fpsa 3
0.01195
Jurs Pnsa 1
480.49
Jurs Pnsa 2
-1174.72
Jurs Pnsa 3
-78.3734
Jurs Ppsa 1
66.1782
Jurs Ppsa 3
6.53684
Jurs Wnsa 1
262.669
Jurs Wnsa 2
-642.18
Jurs Wnsa 3
-42.8443
Jurs Wpsa 1
36.1775
Jurs Wpsa 3
3.57348
Num Pi Bonds
0
Tcm Name En
Sophora tonkinensis
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
109.492
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
4
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.285
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
4
Admet Alog P98
3.729
Admet Ext Ppb
-0.517438
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
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 Fragments
1
Num Hydrogens
18
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
3.16464
Shadow Xyfrac
0.58835
Shadow Xzfrac
0.83105
Shadow Yzfrac
0.81666
Strain Energy
34.83
Es Count Ss Ch2
1
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
354.11
Molecular Sasa
545.413
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5223
Shadow Ylength
11.8908
Shadow Zlength
3.40645
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Molecular Savol
483.211
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.552712
Admet Solubility
-4.142
Minimized Energy
1.19
Molecular Weight
354.110
Molecular Volume
268.56
Molecular Weight
354.353
Num Macro Chains
0
Molecular Formula
C20H18O6
Molecular Formula
C20H18O6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-3.563
Admet Ext Hepatotoxic
1.5686
Admet Unknown Alog P98
0
Molecular Surface Area
348.94
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
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
107.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.351
Admet Ext Ppb Applicability#Md
11.2824
Fda Maximum Daily Dose (Fdamdd)
0.036
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.1536
Admet Ext Ppb Applicability#Mdpvalue
0.344424
Molecular Fractional Polar Surface Area
0.307
Admet Ext Hepatotoxic Applicability#Md
11.2566
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.016573
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002655
Quantitative Estimate Of Drug Likeness（Qed）
0.533