Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Reference: 1Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25049
- Core Entity Id
- 31037
- Source Entity Count
- 1
- Preferred Name
- Lupiwighteone
- Name En
- Pubchem Id
- 25246032
- Smiles Canonical
- CC(=CCC1=C(C=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)[O-])C
- Molecular Formula
- C20H18O5
- Molecular Weight
- 338.3590
- Inchikey
- YGCCASGFIOIXIN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17(23)18-19(24)15(10-25-20(14)18)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3
- Isomeric Smiles
- CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC=C(C=C3)O)C
- Cas Id
- 104691-86-3
- Ob Score
- 51.6357
- Mol Logp
- 4.0855
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6260
- Polar Surface Area
- 86.9900
- Molecular Volume
- 261.3600
- Alogp
- 3.9970
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lupiwighteone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lupiwighteone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lupiwighteone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lupiwighteone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
104691-86-3
Role
alias
Source
HERB_v2
Preferred
No
Name
104691-86-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,4'-Trihydroxy-8-(3,3-dimethylallyl)isoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,4'-Trihydroxy-8-(3,3-dimethylallyl)isoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,4'-Trihydroxy-8-(3,3-dimethylallyl)isoflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,4'-Trihydroxy-8-prenylisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,4'-Trihydroxy-8-prenylisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
8-Isopentenylgenistein
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Isopentenylgenistein
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-prenyl-5,7,4'-trihydroxyisoflavone
Role
alias
Source
TCMBank
Preferred
No
Name
8-prenylgenistein
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-prenylgenistein
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000421
Role
alias
Source
TCMBank
Preferred
No
Name
lupiwighteone
Role
alias
Source
TCMBank
Preferred
No
Name
海桐皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Erythrina variegate
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.祛风湿清热药(5-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and heat clearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
104691-86-35,7,4'-Trihydroxy-8-(3,3-dimethylallyl)isoflavone5,7,4'-Trihydroxy-8-prenylisoflavone5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-4-chromenone5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromone8-Isopentenylgenistein8-prenyl-5,7,4'-trihydroxyisoflavone8-prenylgenisteinMEGxp0_000421海桐皮Erythrina variegate15.祛风湿药(23-26)wind-dampness dispelling medicinal2.祛风湿清热药(5-8)wind-dampness dispelling and heat clearing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
104691-86-3
Herb
HBIN033768
Npass
NPC183671
Tcmid
13100
Tcmsp
MOL003656
Sym Map
SMIT05695SMIT16368
Tcm Id
2863
Pub Chem
252460325317480
Tcmbank
TCMBANKIN045990TCMBANKIN050544
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.53947
Jx
2.0276
Jy
2.10373
Bic
0.68462
Cic
1.10438
Phi
4.65293
Sic
0.76218
Log D
3.63
Sc 0
25
Sc 1
27
Sc 2
39
Alog P
3.997
Chi 0
18.1375
Chi 1
11.8799
Chi 2
11.1868
In Ch I
InChI=1S/C20H18O5/c1-11(2)3-8-14-16(22)9-17(23)18-19(24)15(10-25-20(14)18)12-4-6-13(21)7-5-12/h3-7,9-10,21-23H,8H2,1-2H3
Mol Wt
338.359
Pmi X
157.375
Cas Id
104691-86-3
Energy
33.86
Sc 3 C
10
Sc 3 P
52
Smiles
CC(=CCC1=C(C=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)[O-])C
Zagreb
132
37 Flag
37
Chi 3 C
2.0468
Chi 3 P
9.03503
Chi V 0
13.9067
Chi V 1
7.80264
Chi V 2
6.10847
C Count
20
Kappa 1
19.7531
Kappa 2
8.34714
Kappa 3
4.29585
Mol Log P
4.085500000000003
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
95.065
Chi 3 Ch
0
Dipole X
-0.59805
Dipole Y
-0.18729
Dipole Z
-0.00476
Iac Mean
1.40052
In Ch Ikey
YGCCASGFIOIXIN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
51.6356918151.63569251.636
Suppress
1
Tcm Name
海桐皮
Admet Bbb
-0.322
Chi V 3 C
0.90076
Chi V 3 P
3.99897
Es Sum D O
12.856
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
2
Hbd Count
3
Iac Total
60.2225
Jurs Rasa
0.68307
Jurs Rncg
0.17036
Jurs Rncs
8.90767
Jurs Rpcg
0.26616
Jurs Rpcs
1.92854
Jurs Rpsa
0.31692
Jurs Sasa
529.315
Jurs Tasa
361.565
Jurs Tpsa
167.751
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
98.1243
Shadow Xz
50.7839
Shadow Yz
28.108
Shadow Nu
5.21761
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2007_3d_all/13107.mol2
Reference
660, 1521, 3785, 3810
Chi V 3 Ch
0
Dipole Mag
0.62669
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
29.69
Es Sum Ss O
5.621
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.2594
Kappa 2 Am
6.7397
Kappa 3 Am
3.3112
Num Hdonors
3
Num Chains
7
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
7.281
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.842
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.209
Es Sum Dss C
0.924
Es Sum S Ch3
3.858
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-371.84
Jurs Dpsa 3
72.9156
Jurs Fnsa 1
0.85124
Jurs Fnsa 2
-1.80346
Jurs Fnsa 3
-0.12601
Jurs Fpsa 1
0.14875
Jurs Fpsa 2
0.11203
Jurs Fpsa 3
0.01175
Jurs Pnsa 1
450.578
Jurs Pnsa 2
-954.595
Jurs Pnsa 3
-66.6959
Jurs Ppsa 1
78.7375
Jurs Ppsa 3
6.21975
Jurs Wnsa 1
238.498
Jurs Wnsa 2
-505.282
Jurs Wnsa 3
-35.3032
Jurs Wpsa 1
41.677
Jurs Wpsa 3
3.2922
Num Pi Bonds
0
Tcm Name En
Erythrina variegate
Level1 Name
15.祛风湿药(23-26)
Level2 Name
2.祛风湿清热药(5-8)
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
0.381
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
3.997
Admet Ext Ppb
-1.05931
Drug Likeness
0.626
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
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
5
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.26358
Shadow Xyfrac
0.5404
Shadow Xzfrac
0.83895
Shadow Yzfrac
0.80769
Strain Energy
33.65
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
338.115
Molecular Sasa
538.03
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.7718
Shadow Ylength
10.217
Shadow Zlength
3.40611
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and heat clearing medicinal
Admet Bbb Level
2
Isomeric Smiles
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC=C(C=C3)O)C
Molecular Savol
476.958
Molecule Weight
338.38
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
1.80855
Admet Solubility
-4.313
Canonical Smiles
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC=C(C=C3)O)C
Herb Alias Names
104691-86-38-prenylgenistein5,7,4'-Trihydroxy-8-prenylisoflavone5,7-dihydroxy-3-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one5,7,4'-Trihydroxy-8-(3,3-dimethylallyl)isoflavone5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one8-Prenylgenistein5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one8-Prenylgenistein8-Isopentenylgenistein
Minimized Energy
0.21
Molecular Volume
261.36
Molecular Weight
338.35
Num Macro Chains
0
Molecular Formula
C20H18O5
Molecular Formula
C20H18O5
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5695.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.908
Admet Ext Hepatotoxic
2.21989
Admet Unknown Alog P98
0
Molecular Surface Area
338.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
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
0.289
Admet Ext Ppb Applicability#Md
10.7523
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.0349
Admet Ext Ppb Applicability#Mdpvalue
0.615263
Molecular Fractional Polar Surface Area
0.257
Admet Ext Hepatotoxic Applicability#Md
11.3165
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.020742
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002158