Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5084
- Core Entity Id
- 8842
- Source Entity Count
- 1
- Preferred Name
- 3-o-methylquercetin
- Name En
- Pubchem Id
- 5280681
- Smiles Canonical
- COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
- Molecular Formula
- C16H12O7
- Molecular Weight
- 316.2650
- Inchikey
- WEPBGSIAWZTEJR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3
- Isomeric Smiles
- COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
- Cas Id
- 1486-70-0
- Ob Score
- 10.0969
- Mol Logp
- 2.2910
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5350
- Polar Surface Area
- 116.4500
- Molecular Volume
- 225.0000
- Alogp
- 1.8560
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-O-Methylquercetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-O-methylquercetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-methylquercetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-methylquercetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
豨莶草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
毛梗豨莶 Siegesbeckia glabrescens
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siegesbeckia herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1486-70-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
1486-70-0
Role
alias
Source
TCMBank
Preferred
No
Name
1486-70-0
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-1-benzopyran-4-one)
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',4',5,7-Tetrahydroxy-3-methoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3',4',5,7-Tetrahydroxy-3-methoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3',4',5,7-Tetrahydroxy-3-methoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-MQ
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methoxy quercetin
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methoxy-5,7,3',4'-tetrahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methylquercetol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methylquercetol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-MQ
Role
alias
Source
TCMBank
Preferred
No
Name
3-O-Methyl Quercetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-Methyl Quercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
3-o-methylquercetin
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,3',4'-tetrahydroxy-3-methoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000818
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-104113
Role
alias
Source
TCMBank
Preferred
No
Name
C04443
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16860
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 3',4',5,7-tetrahydroxy-3-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000771
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000877018
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017391-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142365-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 154016
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_264124
Role
alias
Source
TCMBank
Preferred
No
Name
Quercetin 3-O-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin-3-O-methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Quercetin-3-O-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin-3-methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000440662
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00037
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00015631
Role
alias
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
Name
Quercetin-3-Methyl Ether
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
quercetin-3'-methyl ether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
仙人掌;黄花蒿;台中树立;蓟罂粟;鹅不食草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAN REN ZHANG;HUANG HUA HAO;TAI ZHONG SHU LI;JI YING SU;E BU SHI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cholla;Sweet Wormwood;Taizhong Buckthorn*;Mexican Pricklepoppy;Small Centipeda
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
豨莶草毛梗豨莶 Siegesbeckia glabrescensSiegesbeckia herb1486-70-02-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-1-benzopyran-4-one)2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4-chromenone2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-chromen-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-chromone2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one3',4',5,7-Tetrahydroxy-3-methoxyflavone3-MQ3-Methoxy quercetin3-Methoxy-5,7,3',4'-tetrahydroxyflavone3-Methylquercetol3-O-MQ3-O-Methyl Quercetin4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-5,7,3',4'-tetrahydroxy-3-methoxyflavoneACon1_000818AIDS-104113C04443CHEBI:16860Flavone, 3',4',5,7-tetrahydroxy-3-methoxy-MEGxp0_000771MLS000877018NCGC00017391-01NCGC00142365-01NSC 154016Oprea1_264124Quercetin 3-O-methyl etherQuercetin 3-methyl etherQuercetin-3-O-methyl etherQuercetin-3-methyl etherSMR000440662TNP00037ZINC0001563115.祛风湿药(23-26)wind-dampness dispelling medicinal2.祛风湿清热药(5-8)wind-dampness dispelling and heat clearing medicinalquercetin-3'-methyl ether仙人掌;黄花蒿;台中树立;蓟罂粟;鹅不食草XIAN REN ZHANG;HUANG HUA HAO;TAI ZHONG SHU LI;JI YING SU;E BU SHI CAOCholla;Sweet Wormwood;Taizhong Buckthorn*;Mexican Pricklepoppy;Small Centipeda
Cross References
Trusted external identifiers retained for this final record.
Cas
1486-70-0
Herb
HBIN008856HBIN009363HBIN011180HBIN041536
Npass
NPC286342
Tcmid
18361354933705640916
Tcmsp
MOL002566
Sym Map
SMIT04784SMIT26391
Tcm Id
11789117901179111792117931179414231722617227
Pub Chem
5280681
Tcmbank
TCMBANKIN034050TCMBANKIN061682TCMBANKIN053756
Etcm Ingredient
quercetin-3'-methyl ether
Itcmdb Generated
ITX-INGREDIENT-FC3048AC12FBITX-INGREDIENT-099EC37A30A8ITX-INGREDIENT-206E0759147FITX-INGREDIENT-4A9A1F3AFE2D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.58835
Jx
2.10409
Jy
2.22558
Bic
0.71135
Cic
0.9352
Phi
3.82182
Sic
0.79325
Log D
0.667
Sc 0
23
Sc 1
25
Sc 2
37
Type
Other ingredients
Alog P
1.856
Chi 0
16.7233
Chi 1
10.9179
Chi 2
10.2498
In Ch I
InChI=1S/C16H12O7/c1-22-16-14(21)13-11(20)5-8(17)6-12(13)23-15(16)7-2-3-9(18)10(19)4-7/h2-6,17-20H,1H3
Mol Wt
316.265
Pmi X
171.216
Cas Id
1486-70-0
Energy
38.28
Sc 3 C
10
Sc 3 P
51
Smiles
C1(c2c([H])c([H])c(O[H])c(O[H])c2[H])=C(C(c3c(O1)c([H])c(O[H])c([H])c3O[H])=O)OC([H])([H])[H]COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
Zagreb
124
37 Flag
37
Chi 3 C
1.90484
Chi 3 P
8.80363
Chi V 0
11.9004
Chi V 1
6.5119
Chi V 2
4.83508
C Count
16
Kappa 1
17.8112
Kappa 2
7.08692
Kappa 3
3.38331
Mol Log P
2.291000000000002
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
80.197
Chi 3 Ch
0
Dipole X
-5.06739
Dipole Y
1.67775
Dipole Z
-0.00034
Iac Mean
1.51011
In Ch Ikey
WEPBGSIAWZTEJR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
10.09694510.0969452210.097
Suppress
0
Tcm Name
豨莶草
Chi V 3 C
0.62603
Chi V 3 P
3.35938
Es Sum D O
12.499
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
3
Hbd Count
4
Iac Total
52.8539
Jurs Rasa
0.51771
Jurs Rncg
0.146
Jurs Rncs
7.63421
Jurs Rpcg
0.20184
Jurs Rpcs
1.51124
Jurs Rpsa
0.48228
Jurs Sasa
475.851
Jurs Tasa
246.357
Jurs Tpsa
229.494
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
86.5915
Shadow Xz
38.8382
Shadow Yz
28.9812
Shadow Nu
4.06995
Tcm Name2
毛梗豨莶 Siegesbeckia glabrescens
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/豨莶草/毛梗豨莶 Siegesbeckia glabrescens/structure/3D/3-O-methylquercetin.mol2
Reference
2, 6, 658, 660, 900, 1320, 4085, 4247, 4416, 5383
Chi V 3 Ch
0
Dipole Mag
5.3379
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
38.371
Es Sum Ss O
10.639
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.5036
Kappa 2 Am
5.66979
Kappa 3 Am
2.57362
Num Hdonors
4
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
6.049
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.339
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.817
Es Sum S Ch3
1.263
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-218.867
Jurs Dpsa 3
89.8375
Jurs Fnsa 1
0.72997
Jurs Fnsa 2
-1.80351
Jurs Fnsa 3
-0.16763
Jurs Fpsa 1
0.27002
Jurs Fpsa 2
0.29893
Jurs Fpsa 3
0.02116
Jurs Pnsa 1
347.359
Jurs Pnsa 2
-858.2
Jurs Pnsa 3
-79.7655
Jurs Ppsa 1
128.492
Jurs Ppsa 3
10.0721
Jurs Wnsa 1
165.291
Jurs Wnsa 2
-408.375
Jurs Wnsa 3
-37.9565
Jurs Wpsa 1
61.143
Jurs Wpsa 3
4.7928
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
118.422
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
2
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
4
Admet Alog P98
1.856
Admet Ext Ppb
-6.18239
Drug Likeness
0.535
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
1
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
12
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.41795
Shadow Xyfrac
0.59407
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.80922
Strain Energy
34.23
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
316.058
Molecular Sasa
476.98
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8386
Shadow Ylength
10.5328
Shadow Zlength
3.40019
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and heat clearing medicinal
Admet Bbb Level
4
Isomeric Smiles
COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
Molecular Savol
425.834
Molecule Weight
316.28
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
0.655265
Admet Solubility
-2.93
Canonical Smiles
COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
Herb Alias Names
1486-70-02-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxy-4H-chromen-4-oneQuercetin 3-methyl ether3-O-Methyl Quercetin3',4',5,7-Tetrahydroxy-3-methoxyflavone3-Methylquercetol2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-oneQuercetin 3-O-methyl etherQuercetin-3-O-methyl ether
Minimized Energy
4.05
Molecular Weight
316.060
Molecular Volume
225
Molecular Weight
316.26 g/mol316.262
Molecule Formula
C16H12O7
Num Macro Chains
0
Molecular Formula
C16H12O7
Molecular Formula
C16H12O7
Molecular Formula
C16H12O7
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
197.558
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.873
Admet Ext Hepatotoxic
1.05967
Admet Unknown Alog P98
0
Molecular Surface Area
293.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
116.45
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.414
Admet Ext Ppb Applicability#Md
11.0726
Fda Maximum Daily Dose (Fdamdd)
0.351
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.2076
Admet Ext Ppb Applicability#Mdpvalue
0.449071
Molecular Fractional Polar Surface Area
0.397
Admet Ext Hepatotoxic Applicability#Md
9.69774
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001874
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.164525
Quantitative Estimate Of Drug Likeness（Qed）
0.572