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Herb: 5Ingredient: 1Reference: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8985
- Core Entity Id
- 13154
- Source Entity Count
- 1
- Preferred Name
- 8-prenylwighteone
- Name En
- Pubchem Id
- 480783
- Smiles Canonical
- CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)CC=C(C)C)O)C
- Molecular Formula
- C25H26O5
- Molecular Weight
- 406.4780
- Inchikey
- UCHYSPNEUSDFQR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H26O5/c1-14(2)5-11-18-22(27)19(12-6-15(3)4)25-21(23(18)28)24(29)20(13-30-25)16-7-9-17(26)10-8-16/h5-10,13,26-28H,11-12H2,1-4H3
- Isomeric Smiles
- CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)CC=C(C)C)O)C
- Cas Id
- 51225-28-6
- Ob Score
- 23.2177
- Mol Logp
- 5.5942
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4800
- Polar Surface Area
- 86.9900
- Molecular Volume
- 329.2700
- Alogp
- 5.8530
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-Prenylwighteone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
8-prenylwighteone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-prenylwighteone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,7,4'-trihydroxy-6,8-diprenylisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,4'-trihydroxy-6,8-diprenylisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-en-1-yl)-4h-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-en-1-yl)-4h-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
51225-28-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
51225-28-6
Role
alias
Source
HERB_v2
Preferred
No
Name
6,8-diprenylgenistein
Role
alias
Source
HERB_v2
Preferred
No
Name
6,8-diprenylgenistein
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(gamma,gamma-dimethylallyl)-wighteone
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(gamma,gamma-dimethylallyl)-wighteone
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66263
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66263
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL494252
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL494252
Role
alias
Source
HERB_v2
Preferred
No
Name
RLK2TR6W3N
Role
alias
Source
HERB_v2
Preferred
No
Name
RLK2TR6W3N
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,8-diisoprenyl-5,7,4'-trihydroxyisoflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-Prenylwighteone; 6,8-diprenylgenistein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7-Dihydroxy-3-(4-hydroxy-phenyl)-8-(-3-methyl-but-2-enyl)-6-(3-methyl-but-2-enyl)-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000023
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS095923
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000423
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000863648
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000440770
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5,7,4'-trihydroxy-6,8-diprenylisoflavone5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-en-1-yl)-4h-chromen-4-one5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one51225-28-66,8-diprenylgenistein8-(gamma,gamma-dimethylallyl)-wighteoneCHEBI:66263CHEMBL494252RLK2TR6W3N6,8-diisoprenyl-5,7,4'-trihydroxyisoflavone8-Prenylwighteone; 6,8-diprenylgenistein5,7-Dihydroxy-3-(4-hydroxy-phenyl)-8-(-3-methyl-but-2-enyl)-6-(3-methyl-but-2-enyl)-1-benzopyran-4-one5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)-4-chromenone5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromoneACon1_000023AIDS095923MEGxp0_000423MLS000863648SMR000440770
Cross References
Trusted external identifiers retained for this final record.
Cas
51225-28-6
Herb
HBIN013888HBIN012125
Npass
NPC204985
Tcmid
6495
Tcmsp
MOL000445
Sym Map
SMIT03047
Pub Chem
480783
Tcmbank
TCMBANKIN016984TCMBANKIN058767
Etcm Ingredient
6,8-diisoprenyl-5,7,4'-trihydroxyisoflavone
Itcmdb Generated
ITX-INGREDIENT-1CC316F89358ITX-INGREDIENT-56ADAB83F05A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37635
Jx
2.13629
Jy
2.20555
Bic
0.62614
Cic
1.53053
Phi
6.48498
Sic
0.68808
Log D
5.605
Sc 0
30
Sc 1
32
Sc 2
46
Type
Other ingredients
Alog P
5.853
Chi 0
21.9993
Chi 1
14.2013
Chi 2
13.3498
In Ch I
InChI=1S/C25H26O5/c1-14(2)5-11-18-22(27)19(12-6-15(3)4)25-21(23(18)28)24(29)20(13-30-25)16-7-9-17(26)10-8-16/h5-10,13,26-28H,11-12H2,1-4H3
Mol Wt
406.4780000000002
Pmi X
434.646
Cas Id
51225-28-6
Energy
34.28
Sc 3 C
12
Sc 3 P
61
Smiles
c1(O[H])c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(OC([H])=C(c2c([H])c([H])c(O[H])c([H])c2[H])C3=O)c3c(O[H])c1C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H]
Zagreb
156
37 Flag
37
Chi 3 C
2.50463
Chi 3 P
10.614
Chi V 0
17.6138
Chi V 1
9.77576
Chi V 2
7.85501
C Count
25
Kappa 1
24.6387
Kappa 2
10.7448
Kappa 3
5.68879
Mol Log P
5.594200000000006
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
119.308
Chi 3 Ch
0
Dipole X
1.05291
Dipole Y
2.59589
Dipole Z
0.00022
Iac Mean
1.34454
In Ch Ikey
UCHYSPNEUSDFQR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
23.2177430223.218
Suppress
0
Tcm Name
甘草
Chi V 3 C
1.26052
Chi V 3 P
4.96898
Es Sum D O
13.331
Es Sum T N
0
E Adj Equ
446.411
E Adj Mag
600.168
Hba Count
2
Hbd Count
3
Iac Total
75.2944
Jurs Rasa
0.77474
Jurs Rncg
0.1522
Jurs Rncs
7.95833
Jurs Rpcg
0.2577
Jurs Rpcs
1.86726
Jurs Rpsa
0.22525
Jurs Sasa
637.215
Jurs Tasa
493.68
Jurs Tpsa
143.536
Num Atoms
30
Num Bonds
32
Num Rings
3
Shadow Xy
120.929
Shadow Xz
48.1354
Shadow Yz
42.6257
Shadow Nu
4.97223
Tcm Name2
Glycyrrhiza uralensis
V Adj Equ
333.051
V Adj Mag
384
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/甘草/Glycyrrhiza uralensis/structure/6,8-diisoprenyl-5,7,4'-trihydroxyisoflavone.mol2
Chi V 3 Ch
0
Dipole Mag
2.8013
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
31.348
Es Sum Ss O
5.786
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.8688
Kappa 2 Am
8.89623
Kappa 3 Am
4.52527
Num Hdonors
3
Num Chains
9
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
6.184
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.318
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.151
Es Sum Dss C
1.968
Es Sum S Ch3
7.748
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-468.63
Jurs Dpsa 3
71.1792
Jurs Fnsa 1
0.86771
Jurs Fnsa 2
-2.05765
Jurs Fnsa 3
-0.1017
Jurs Fpsa 1
0.13228
Jurs Fpsa 2
0.1029
Jurs Fpsa 3
0.01
Jurs Pnsa 1
552.923
Jurs Pnsa 2
-1311.16
Jurs Pnsa 3
-64.8028
Jurs Ppsa 1
84.2926
Jurs Ppsa 3
6.37647
Jurs Wnsa 1
352.331
Jurs Wnsa 2
-835.492
Jurs Wnsa 3
-41.2933
Jurs Wpsa 1
53.7126
Jurs Wpsa 3
4.06318
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
88.677
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
3
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.661
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
5
Num H Donors
3
Admet Alog P98
5.853
Admet Ext Ppb
-0.608731
Drug Likeness
0.48
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
3
Es Count Dss C
4
Es Count S Ch3
4
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
5
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
17
Organic Count
30
Rad Of Gyration
3.47232
Shadow Xyfrac
0.47843
Shadow Xzfrac
0.8366
Shadow Yzfrac
0.83851
Strain Energy
32.61
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
406.178
Molecular Sasa
642.648
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.9141
Shadow Ylength
14.9438
Shadow Zlength
3.4017
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)CC=C(C)C)O)C
Molecular Savol
565.153
Molecule Weight
406.51
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
0.864287
Admet Solubility
-5.769
Canonical Smiles
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)CC=C(C)C)O)C
Herb Alias Names
6,8-diprenylgenistein51225-28-65,7,4'-trihydroxy-6,8-diprenylisoflavone5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-enyl)chromen-4-oneRLK2TR6W3N5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis(3-methylbut-2-en-1-yl)-4h-chromen-4-oneCHEBI:66263CHEMBL4942528-(gamma,gamma-dimethylallyl)-wighteone
Minimized Energy
1.67
Molecular Weight
406.180
Molecular Volume
329.27
Molecular Weight
406.471
Num Macro Chains
0
Molecular Formula
C25H26O5
Molecular Formula
C25H26O5
Molecular Formula
C25H26O5
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-5.421
Admet Ext Hepatotoxic
1.79431
Admet Unknown Alog P98
0
Molecular Surface Area
429.44
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.242
Admet Ext Ppb Applicability#Md
11.075
Fda Maximum Daily Dose (Fdamdd)
0.025
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.9894
Admet Ext Ppb Applicability#Mdpvalue
0.44783
Molecular Fractional Polar Surface Area
0.202
Admet Ext Hepatotoxic Applicability#Md
11.5226
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.022575
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001032
Quantitative Estimate Of Drug Likeness（Qed）
0.480