Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Reference: 3Target: 12Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22246
- Core Entity Id
- 27911
- Source Entity Count
- 1
- Preferred Name
- Irigenin
- Name En
- Pubchem Id
- 5464170
- Smiles Canonical
- COC1=CC(=CC(=C1OC)O)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O
- Molecular Formula
- C18H16O8
- Molecular Weight
- 360.3180
- Inchikey
- TUGWPJJTQNLKCL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12-6-11(20)18(25-3)16(22)14(12)15(9)21/h4-7,19-20,22H,1-3H3
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)O)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O
- Cas Id
- 548-76-5
- Ob Score
- 1.9547
- Mol Logp
- 2.6026
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6500
- Polar Surface Area
- 114.6800
- Molecular Volume
- 267.8800
- Alogp
- 2.0910
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Irigenin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Irigenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Irigenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Irigenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Irigenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
鸢尾
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN WEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Roof Iris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one,5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-
Role
alias
Source
SymMap_v2
Preferred
No
Name
4H-1-Benzopyran-4-one,5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,3'-Trimethoxy-6,4',5'-trimethoxyisoflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,3'-Trimethoxy-6,4',5'-trimethoxyisoflavone
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,7,3'-trihydroxy-6,4',5'-trimethoxyisoflavone
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,7,3'-trihydroxy-6,4',5'-trimethoxyisoflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-benzopyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-benzopyrone
Role
alias
Source
SymMap_v2
Preferred
No
Name
5,7-Dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-benzopyrone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-benzopyrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxy-phenyl)-6-methoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
548-76-5
Role
alias
Source
TCMBank
Preferred
No
Name
548-76-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
548-76-5
Role
alias
Source
HERB_v2
Preferred
No
Name
548-76-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
6O4NX37350
Role
alias
Source
HERB_v2
Preferred
No
Name
6O4NX37350
Role
alias
Source
SymMap_v2
Preferred
No
Name
6O4NX37350
Role
alias
Source
TCMBank
Preferred
No
Name
6O4NX37350
Role
alias
Source
itcmdb_public
Preferred
No
Name
9569AF
Role
alias
Source
SymMap_v2
Preferred
No
Name
9569AF
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NUZ0N
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NUZ0N
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK554317
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK554317
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030632868
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS030632868
Role
alias
Source
TCMBank
Preferred
No
Name
C17957
Role
alias
Source
SymMap_v2
Preferred
No
Name
C17957
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-214382
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-214382
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:81409
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81409
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81409
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:81409
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL487013
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL487013
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK8J1984
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8J1984
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID90203285
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90203285
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID90203285
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90203285
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 208-958-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 208-958-3
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-958-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 208-958-3
Role
alias
Source
HERB_v2
Preferred
No
Name
IRIGENIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
IRIGENIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Irigenin
Role
alias
Source
TCMBank
Preferred
No
Name
Irigenin
Role
alias
Source
SymMap_v2
Preferred
No
Name
KS-00000TYP
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000TYP
Role
alias
Source
SymMap_v2
Preferred
No
Name
LMPK12050417
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12050417
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-8768527753
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-8768527753
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00597047
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00597047
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-005-945-072
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-005-945-072
Role
alias
Source
TCMBank
Preferred
No
Name
NP-008092
Role
alias
Source
TCMBank
Preferred
No
Name
NP-008092
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL554864
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL554864
Role
alias
Source
SymMap_v2
Preferred
No
Name
SR-05000002617
Role
alias
Source
SymMap_v2
Preferred
No
Name
SR-05000002617
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002617-1
Role
alias
Source
SymMap_v2
Preferred
No
Name
SR-05000002617-1
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-6O4NX37350
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-6O4NX37350
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-6O4NX37350
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-6O4NX37350
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC5732527
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC5732527
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4H-chromen-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4h-chromen-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
鸢尾YUAN WEIRoof Iris4H-1-Benzopyran-4-one,5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-5,7,3'-Trimethoxy-6,4',5'-trimethoxyisoflavone5,7,3'-trihydroxy-6,4',5'-trimethoxyisoflavone5,7-Dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-benzopyrone5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxy-phenyl)-6-methoxy-chromone5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-chromenone5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one548-76-56O4NX373509569AFAC1NUZ0NAK554317AKOS030632868C17957CCG-214382CHEBI:81409CHEMBL487013CTK8J1984DTXSID90203285EINECS 208-958-3IRIGENIN [MI]KS-00000TYPLMPK12050417MCULE-8768527753MFCD00597047MolPort-005-945-072NP-008092SCHEMBL554864SR-05000002617SR-05000002617-1UNII-6O4NX37350ZINC57325275,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4H-chromen-4-one
Cross References
Trusted external identifiers retained for this final record.
Cas
548-76-5
Hit
C0788
Herb
HBIN030301
Npass
NPC250557
Tcmid
11151
Tcmsp
MOL003755
Sym Map
SMIT00189
Tcm Id
3566
Pub Chem
5464170
Tcmbank
TCMBANKIN043470TCMBANKIN018354
Etcm Ingredient
5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4h-chromen-4-one
Itcmdb Generated
ITX-INGREDIENT-73C597F5CCABITX-INGREDIENT-F0C0C3A03665
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.73814
Jx
2.03071
Jy
2.16262
Bic
0.72305
Cic
0.96229
Phi
4.98563
Sic
0.79527
Log D
1.489
Sc 0
26
Sc 1
28
Sc 2
41
Type
Other ingredients
Alog P
2.091
Chi 0
19.0077
Chi 1
12.4215
Chi 2
11.0312
In Ch I
InChI=1S/C18H16O8/c1-23-13-5-8(4-10(19)17(13)24-2)9-7-26-12-6-11(20)18(25-3)16(22)14(12)15(9)21/h4-7,19-20,22H,1-3H3
Mol Wt
360.3180000000001
Pmi X
159.131
Cas Id
548-76-5
Energy
45.93
Sc 3 C
11
Sc 3 P
59
Smiles
c1(O[H])c([H])c(OC([H])=C(c2c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c(O[H])c2[H])C3=O)c3c(O[H])c1OC([H])([H])[H]
Zagreb
138
37 Flag
37
Chi 3 C
1.87566
Chi 3 P
10.0746
Chi V 0
14.1923
Chi V 1
7.42261
Chi V 2
5.36006
C Count
18
Kappa 1
20.727
Kappa 2
8.56632
Kappa 3
3.8058
Mol Log P
2.602600000000001
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
90.212
Chi 3 Ch
0
Dipole X
1.35859
Dipole Y
-1.54933
Dipole Z
0.00039
Iac Mean
1.50996
In Ch Ikey
TUGWPJJTQNLKCL-UHFFFAOYSA-N
Is Chiral
0
Ob Score
1.9547491.9547490021.955
Suppress
0
Tcm Name
鸢尾
Chi V 3 C
0.67394
Chi V 3 P
3.94857
Es Sum D O
12.883
Es Sum T N
0
E Adj Equ
378.974
E Adj Mag
521.319
Hba Count
5
Hbd Count
3
Iac Total
63.4187
Jurs Rasa
0.6194
Jurs Rncg
0.12966
Jurs Rncs
5.94622
Jurs Rpcg
0.1503
Jurs Rpcs
1.1254
Jurs Rpsa
0.38059
Jurs Sasa
526.411
Jurs Tasa
326.06
Jurs Tpsa
200.35
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
99.2991
Shadow Xz
45.0137
Shadow Yz
24.4556
Shadow Nu
4.67144
Tcm Name2
YUAN WEI
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2007_3d_all/11154.mol2
Reference
4128, 5347, 5508
Chi V 3 Ch
0
Dipole Mag
2.06062
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
30.201
Es Sum Ss O
20.515
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.3637
Kappa 2 Am
7.05882
Kappa 3 Am
2.99062
Num Hdonors
3
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
3.976
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.913
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.163
Es Sum Dss C
-0.509
Es Sum S Ch3
4.014
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
72.0912
Jurs Dpsa 3
84.4153
Jurs Fnsa 1
0.43152
Jurs Fnsa 2
-1.19178
Jurs Fnsa 3
-0.12788
Jurs Fpsa 1
0.56847
Jurs Fpsa 2
0.75853
Jurs Fpsa 3
0.03248
Jurs Pnsa 1
227.16
Jurs Pnsa 2
-627.363
Jurs Pnsa 3
-67.3124
Jurs Ppsa 1
299.251
Jurs Ppsa 3
17.1029
Jurs Wnsa 1
119.579
Jurs Wnsa 2
-330.251
Jurs Wnsa 3
-35.434
Jurs Wpsa 1
157.529
Jurs Wpsa 3
9.00317
Num Pi Bonds
0
Tcm Name En
Roof Iris
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
115.467
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
4
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
8
Num H Donors
3
Admet Alog P98
2.091
Admet Ext Ppb
-1.97448
Drug Likeness
0.65
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
3
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
8
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
3.37101
Shadow Xyfrac
0.6975
Shadow Xzfrac
0.83333
Shadow Yzfrac
0.80246
Strain Energy
38.89
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
360.085
Molecular Sasa
541.968
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.885
Shadow Ylength
8.96215
Shadow Zlength
3.40045
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
COC1=CC(=CC(=C1OC)O)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O
Molecular Savol
481.217
Molecule Weight
360.34
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.23244
Admet Solubility
-3.372
Canonical Smiles
COC1=CC(=CC(=C1OC)O)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O
Herb Alias Names
548-76-55,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-oneUNII-6O4NX37350CHEBI:814095,7-Dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4-benzopyroneIRIGENIN [MI]EINECS 208-958-36O4NX37350DTXSID90203285
Minimized Energy
7.04
Molecular Weight
360.080
Molecular Volume
267.88
Molecular Weight
360.315
Molecule Formula
C18H16O8
Num Macro Chains
0
Molecular Formula
C18H16O8
Molecular Formula
C18H16O8
Molecular Formula
C18H16O8
Num Rotatable Bonds
4
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
4
Molecular Polar Sasa
174.118
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-2.341
Admet Ext Hepatotoxic
1.79019
Admet Unknown Alog P98
0
Molecular Surface Area
353.19
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
114.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.321
Admet Ext Ppb Applicability#Md
10.1711
Fda Maximum Daily Dose (Fdamdd)
0.145
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.0514
Admet Ext Ppb Applicability#Mdpvalue
0.858605
Molecular Fractional Polar Surface Area
0.324
Admet Ext Hepatotoxic Applicability#Md
9.04988
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000269
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.431981
Quantitative Estimate Of Drug Likeness（Qed）
0.650