Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 5Ingredient: 1Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11885
- Core Entity Id
- 16376
- Source Entity Count
- 1
- Preferred Name
- Ayanin
- Name En
- Pubchem Id
- 5280682
- Smiles Canonical
- COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)O
- Molecular Formula
- C18H16O7
- Molecular Weight
- 344.3190
- Inchikey
- KPCRYSMUMBNTCK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)O
- Cas Id
- 572-32-7
- Ob Score
- 14.9558
- Mol Logp
- 2.8970
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7510
- Polar Surface Area
- 94.4500
- Molecular Volume
- 256.5600
- Alogp
- 2.3070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ayanin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ayanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ayanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ayanin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ayanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3',5-Dihydroxy-3,4',7-trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3',5-Dihydroxy-3,4',7-trimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',5-Dihydroxy-3,4',7-trimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3,7,4'-Tri-O-methylquercetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7,4'-Tri-O-methylquercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7,4'-Tri-O-methylquercetin
Role
alias
Source
TCMBank
Preferred
No
Name
3,7,4'-trimethylquercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7,4'-trimethylquercetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-Benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4methoxyphenyl)-3,7-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5,3'-Dihydroxy-3,7,4'-trimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,3'-Dihydroxy-3,7,4'-trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3,7-dimethoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
572-32-7
Role
alias
Source
HERB_v2
Preferred
No
Name
572-32-7
Role
alias
Source
TCMBank
Preferred
No
Name
572-32-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
C04444
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:27825
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:27825
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:27825
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI60_032905
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-691652
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-691652
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC691652
Role
alias
Source
TCMBank
Preferred
No
Name
YA465UF3LK
Role
alias
Source
HERB_v2
Preferred
No
Name
YA465UF3LK
Role
alias
Source
itcmdb_public
Preferred
No
Name
ayanin
Role
alias
Source
TCMBank
Preferred
No
Name
3,7,4'-O-trimethylquercetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
3',5-Dihydroxy-3,4',7-trimethoxyflavone3,7,4'-Tri-O-methylquercetin3,7,4'-trimethylquercetin4H-Benzopyran-4-one, 5-hydroxy-2-(3-hydroxy-4methoxyphenyl)-3,7-dimethoxy-5,3'-Dihydroxy-3,7,4'-trimethoxyflavone5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3,7-dimethoxy-chromone5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4-chromenone5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxy-4H-chromen-4-one5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxychromen-4-one572-32-7C04444CHEBI:27825NCI60_032905NSC-691652NSC691652YA465UF3LK3,7,4'-O-trimethylquercetin
Cross References
Trusted external identifiers retained for this final record.
Cas
572-32-7
Herb
HBIN017417
Npass
NPC270620
Tcmid
2047
Tcmsp
MOL005728
Sym Map
SMIT07448
Pub Chem
5280682
Tcmbank
TCMBANKIN040907TCMBANKIN009770
Etcm Ingredient
3,7,4'-O-trimethylquercetin
Itcmdb Generated
ITX-INGREDIENT-054C390E3BB1ITX-INGREDIENT-A70C968B43C9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.67326
Jx
2.05582
Jy
2.18632
Bic
0.71613
Cic
0.97058
Phi
4.77593
Sic
0.79099
Log D
2.305
Sc 0
25
Sc 1
27
Sc 2
39
Type
Other ingredients
Alog P
2.307
Chi 0
18.1375
Chi 1
11.9939
Chi 2
10.6099
In Ch I
InChI=1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-13(23-2)11(19)6-9/h4-8,19-20H,1-3H3
Mol Wt
344.319
Pmi X
205.831
Cas Id
572-32-7
Energy
38.11
Sc 3 C
10
Sc 3 P
55
Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)O
Zagreb
132
37 Flag
37
Chi 3 C
1.75125
Chi 3 P
9.51607
Chi V 0
13.8224
Chi V 1
7.28943
Chi V 2
5.19984
C Count
18
Kappa 1
19.7531
Kappa 2
8.34714
Kappa 3
3.83999
Mol Log P
2.897000000000001
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
89.735
Chi 3 Ch
0
Dipole X
-3.48518
Dipole Y
1.35588
Dipole Z
-0.00053
Iac Mean
1.48657
In Ch Ikey
KPCRYSMUMBNTCK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
14.95581214.9558120914.956
Suppress
0
Tcm Name
豨莶草
Admet Bbb
-0.939
Chi V 3 C
0.61391
Chi V 3 P
3.78727
Es Sum D O
12.709
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
5
Hbd Count
2
Iac Total
60.9495
Jurs Rasa
0.67299
Jurs Rncg
0.14711
Jurs Rncs
5.83205
Jurs Rpcg
0.18643
Jurs Rpcs
1.39588
Jurs Rpsa
0.327
Jurs Sasa
526.839
Jurs Tasa
354.56
Jurs Tpsa
172.278
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
96.3466
Shadow Xz
42.4189
Shadow Yz
31.8691
Shadow Nu
4.39442
Tcm Name2
毛梗豨莶 Siegesbeckia glabrescens
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2007_3d_all/02047.mol2
Reference
660, 5405
Chi V 3 Ch
0
Dipole Mag
3.73963
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
20.085
Es Sum Ss O
21.064
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.4336
Kappa 2 Am
6.84874
Kappa 3 Am
3.00243
Num Hdonors
2
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
7.355
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.763
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.503
Es Sum S Ch3
4.191
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
24.3242
Jurs Dpsa 3
73.9211
Jurs Fnsa 1
0.47691
Jurs Fnsa 2
-1.16691
Jurs Fnsa 3
-0.11083
Jurs Fpsa 1
0.52308
Jurs Fpsa 2
0.62694
Jurs Fpsa 3
0.02948
Jurs Pnsa 1
251.257
Jurs Pnsa 2
-614.77
Jurs Pnsa 3
-58.3877
Jurs Ppsa 1
275.581
Jurs Ppsa 3
15.5334
Jurs Wnsa 1
132.372
Jurs Wnsa 2
-323.884
Jurs Wnsa 3
-30.7609
Jurs Wpsa 1
145.187
Jurs Wpsa 3
8.18357
Num Pi Bonds
0
Tcm Name En
Siegesbeckia herb
Level1 Name
15.祛风湿药(23-26)
Level2 Name
2.祛风湿清热药(5-8)
Admet Psa 2 D
94.652
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
2
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
7
Num H Donors
2
Admet Alog P98
2.307
Admet Ext Ppb
-1.03136
Drug Likeness
0.751
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
0
Es Count Dss C
3
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
7
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.55554
Shadow Xyfrac
0.56275
Shadow Xzfrac
0.83481
Shadow Yzfrac
0.818
Strain Energy
34.68
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
344.09
Molecular Sasa
530.081
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9429
Shadow Ylength
11.4572
Shadow Zlength
3.40042
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and heat clearing medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)O
Molecular Savol
469.206
Molecule Weight
344.34
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.44064
Admet Solubility
-3.443
Canonical Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)O)OC)O
Herb Alias Names
572-32-73,7,4'-Tri-O-methylquercetin5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,7-dimethoxychromen-4-one5,3'-Dihydroxy-3,7,4'-trimethoxyflavone3,7,4'-trimethylquercetinYA465UF3LKCHEBI:278253',5-Dihydroxy-3,4',7-trimethoxyflavoneNSC-691652
Minimized Energy
3.43
Molecular Weight
344.090
Molecular Volume
256.56
Molecular Weight
344.32
Num Macro Chains
0
Molecular Formula
C18H16O7
Molecular Formula
C18H16O7
Molecular Formula
C18H16O7
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
138.616
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.919
Admet Ext Hepatotoxic
0.636221
Admet Unknown Alog P98
0
Molecular Surface Area
341.29
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
94.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.261
Admet Ext Ppb Applicability#Md
10.7277
Fda Maximum Daily Dose (Fdamdd)
0.326
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.78099
Admet Ext Ppb Applicability#Mdpvalue
0.62766
Molecular Fractional Polar Surface Area
0.276
Admet Ext Hepatotoxic Applicability#Md
10.1098
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.158944
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.070603
Quantitative Estimate Of Drug Likeness（Qed）
0.751