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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25125
- Core Entity Id
- 31121
- Source Entity Count
- 1
- Preferred Name
- Luteone
- Name En
- Pubchem Id
- 5281797
- Smiles Canonical
- CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=C(C=C(C=C3)O)O)O)C
- Molecular Formula
- C20H18O6
- Molecular Weight
- 354.3580
- Inchikey
- MMPVAPMCVABQPS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3
- Isomeric Smiles
- CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=C(C=C(C=C3)O)O)O)C
- Cas Id
- 41743-56-0
- Ob Score
- 1.4106
- Mol Logp
- 3.7911
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5330
- Polar Surface Area
- 107.2200
- Molecular Volume
- 271.6500
- Alogp
- 3.7550
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Luteone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Luteone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Luteone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Luteone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Luteone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
41743-56-0
Role
alias
Source
TCMBank
Preferred
No
Name
41743-56-0
Role
alias
Source
HERB_v2
Preferred
No
Name
41743-56-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-isopentenyl-2'-hydroxygenistein
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000606
Role
alias
Source
TCMBank
Preferred
No
Name
C10498
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:27917
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:27917
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:27917
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00194574
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00194574
Role
alias
Source
itcmdb_public
Preferred
No
Name
FU3E0232IF
Role
alias
Source
HERB_v2
Preferred
No
Name
FU3E0232IF
Role
alias
Source
itcmdb_public
Preferred
No
Name
Luteone (isoflavone)
Role
alias
Source
HERB_v2
Preferred
No
Name
Luteone (isoflavone)
Role
alias
Source
TCMBank
Preferred
No
Name
Luteone (isoflavone)
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000744
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-FU3E0232IF
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-FU3E0232IF
Role
alias
Source
itcmdb_public
Preferred
No
Name
luteone
Role
alias
Source
TCMBank
Preferred
No
Name
白羽扇豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI YU SHAN DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
White Lupin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)-4-chromenone3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromone41743-56-04H-1-Benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-6-isopentenyl-2'-hydroxygenisteinACon1_000606C10498CHEBI:27917DTXSID00194574FU3E0232IFLuteone (isoflavone)MEGxp0_000744UNII-FU3E0232IF白羽扇豆BAI YU SHAN DOUWhite Lupin
Cross References
Trusted external identifiers retained for this final record.
Cas
41743-56-0
Herb
HBIN033868
Npass
NPC268204
Tcmid
13143
Tcmsp
MOL013309
Sym Map
SMIT13977SMIT16374
Pub Chem
5281797
Tcmbank
TCMBANKIN002345TCMBANKIN051361
Etcm Ingredient
Luteone
Itcmdb Generated
ITX-INGREDIENT-32BFAD26F99FITX-INGREDIENT-8E109F833DCE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.71929
Jx
2.02818
Jy
2.11183
Bic
0.71395
Cic
0.98114
Phi
4.86271
Sic
0.79126
Log D
3.183
Sc 0
26
Sc 1
28
Sc 2
41
Alog P
3.755
Chi 0
19.0077
Chi 1
12.2906
Chi 2
11.7043
In Ch I
InChI=1S/C20H18O6/c1-10(2)3-5-13-16(23)8-17-18(19(13)24)20(25)14(9-26-17)12-6-4-11(21)7-15(12)22/h3-4,6-9,21-24H,5H2,1-2H3
Mol Wt
354.3580000000001
Pmi X
183.471
Cas Id
41743-56-0
Energy
41.13
Sc 3 C
11
Sc 3 P
55
Smiles
CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=C(C=C(C=C3)O)O)O)C
Zagreb
138
Chi 3 C
2.23925
Chi 3 P
9.51064
Chi V 0
14.2766
Chi V 1
7.94291
Chi V 2
6.26154
Kappa 1
20.727
Kappa 2
8.56632
Kappa 3
4.3795
Mol Log P
3.791100000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
96.759
Chi 3 Ch
0
Dipole X
4.89916
Dipole Y
2.20581
Dipole Z
0.00067
Iac Mean
1.43654
In Ch Ikey
MMPVAPMCVABQPS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
1.4106458641.4106461.411
Suppress
1
Tcm Name
白羽扇豆
Chi V 3 C
0.95339
Chi V 3 P
4.1074
Es Sum D O
12.897
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
0.64365
Jurs Rncg
0.15152
Jurs Rncs
7.95548
Jurs Rpcg
0.23385
Jurs Rpcs
1.69444
Jurs Rpsa
0.35634
Jurs Sasa
538.1
Jurs Tasa
346.349
Jurs Tpsa
191.751
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
100.417
Shadow Xz
49.4508
Shadow Yz
27.6803
Shadow Nu
5.0988
Tcm Name2
BAI YU SHAN DOU
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/5022.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
5.37284
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
40.101
Es Sum Ss O
5.396
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 Hdonors
4
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
5.098
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.622
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.961
Es Sum Dss C
0.478
Es Sum S Ch3
3.768
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-300.921
Jurs Dpsa 3
80.439
Jurs Fnsa 1
0.77961
Jurs Fnsa 2
-1.85646
Jurs Fnsa 3
-0.13665
Jurs Fpsa 1
0.22038
Jurs Fpsa 2
0.18901
Jurs Fpsa 3
0.01284
Jurs Pnsa 1
419.511
Jurs Pnsa 2
-998.958
Jurs Pnsa 3
-73.5261
Jurs Ppsa 1
118.589
Jurs Ppsa 3
6.91299
Jurs Wnsa 1
225.739
Jurs Wnsa 2
-537.539
Jurs Wnsa 3
-39.5644
Jurs Wpsa 1
63.8129
Jurs Wpsa 3
3.71988
Num Pi Bonds
0
Tcm Name En
White Lupin
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
0.254
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
3.755
Admet Ext Ppb
-0.584233
Drug Likeness
0.533
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
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
18
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
3.39783
Shadow Xyfrac
0.58183
Shadow Xzfrac
0.83844
Shadow Yzfrac
0.81777
Strain Energy
36.12
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
547.665
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.3414
Shadow Ylength
9.9522
Shadow Zlength
3.40107
Admet Bbb Level
4
Isomeric Smiles
CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=C(C=C(C=C3)O)O)O)C
Molecular Savol
486.09
Molecule Weight
354.38
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
2.15877
Admet Solubility
-4.13
Canonical Smiles
CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=C(C=C(C=C3)O)O)O)C
Herb Alias Names
41743-56-0Luteone (isoflavone)UNII-FU3E0232IF3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-oneFU3E0232IFCHEBI:27917DTXSID001945743-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-
Minimized Energy
5.01
Molecular Weight
354.110
Molecular Volume
271.65
Molecular Weight
354.35
Num Macro Chains
0
Molecular Formula
C20H18O6
Molecular Formula
C20H18O6
Molecular Formula
C20H18O6
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
13977.0
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
-3.291
Admet Ext Hepatotoxic
3.4096
Admet Unknown Alog P98
0
Molecular Surface Area
349.58
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
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
107.22
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.349
Admet Ext Ppb Applicability#Md
11.192
Fda Maximum Daily Dose (Fdamdd)
0.149
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.143
Admet Ext Ppb Applicability#Mdpvalue
0.388421
Molecular Fractional Polar Surface Area
0.306
Admet Ext Hepatotoxic Applicability#Md
11.4414
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.016911
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001387
Quantitative Estimate Of Drug Likeness（Qed）
0.533