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
Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42921
- Core Entity Id
- 85932
- Source Entity Count
- 1
- Preferred Name
- 3,5-dihydroxy-6,7,4'-trimethoxyflavone
- Name En
- Pubchem Id
- 15560536
- Smiles Canonical
- COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2O)cc1
- Molecular Formula
- C18H16O7
- Molecular Weight
- 344.3150
- Inchikey
- SGCYGSKAUSOJND-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)17-16(21)14(19)13-11(25-17)8-12(23-2)18(24-3)15(13)20/h4-8,20-21H,1-3H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.3070
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 94.4500
- Molecular Volume
- 257.9300
- Alogp
- 2.3070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,5-dihydroxy-6,7,4'-trimethoxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,5-dihydroxy-6,7,4'-trimethoxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
青蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia annua
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
青蒿Artemisia annua2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN009692
Etcm Ingredient
3,5-dihydroxy-6,7,4'-trimethoxyflavone
Itcmdb Generated
ITX-INGREDIENT-5EC8C4568C9CITX-INGREDIENT-BC94C6A130CD
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78346
Jx
2.02809
Jy
2.15705
Bic
0.73762
Cic
0.86039
Phi
4.77593
Sic
0.81472
Log D
1.612
Sc 0
25
Sc 1
27
Sc 2
39
Alog P
2.307
Chi 0
18.1375
Chi 1
12.0108
Chi 2
10.4795
Pmi X
148.923
Energy
42.39
Sc 3 C
10
Sc 3 P
56
Smiles
c1(OC([H])([H])[H])c([H])c(OC(c2c([H])c([H])c(OC([H])([H])[H])c([H])c2[H])=C(O[H])C3=O)c3c(O[H])c1OC([H])([H])[H]
Zagreb
132
37 Flag
37
Chi 3 C
1.66475
Chi 3 P
9.79456
Chi V 0
13.8224
Chi V 1
7.29542
Chi V 2
5.17123
C Count
18
Kappa 1
19.7531
Kappa 2
8.34714
Kappa 3
3.70408
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
89.735
Chi 3 Ch
0
Dipole X
2.81925
Dipole Y
1.40764
Dipole Z
0.00043
Iac Mean
1.48657
Is Chiral
0
Tcm Name
青蒿
Admet Bbb
-0.939
Chi V 3 C
0.59662
Chi V 3 P
3.82973
Es Sum D O
12.543
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
0.68567
Jurs Rncg
0.14264
Jurs Rncs
4.79904
Jurs Rpcg
0.17682
Jurs Rpcs
1.3239
Jurs Rpsa
0.31432
Jurs Sasa
526.958
Jurs Tasa
361.323
Jurs Tpsa
165.635
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
96.7929
Shadow Xz
49.2096
Shadow Yz
27.4257
Shadow Nu
5.07135
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/青蒿/structure/3,5-dihydroxy-6,7,4'-trimethoxyflavone.mol2
Chi V 3 Ch
0
Dipole Mag
3.15113
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
20.573
Es Sum Ss O
20.956
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.4336
Kappa 2 Am
6.84874
Kappa 3 Am
2.89146
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
8.045
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.696
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.405
Es Sum S Ch3
4.257
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
20.3401
Jurs Dpsa 3
73.0102
Jurs Fnsa 1
0.4807
Jurs Fnsa 2
-1.20456
Jurs Fnsa 3
-0.10804
Jurs Fpsa 1
0.51929
Jurs Fpsa 2
0.65582
Jurs Fpsa 3
0.03051
Jurs Pnsa 1
253.309
Jurs Pnsa 2
-634.752
Jurs Pnsa 3
-56.9293
Jurs Ppsa 1
273.649
Jurs Ppsa 3
16.0809
Jurs Wnsa 1
133.483
Jurs Wnsa 2
-334.488
Jurs Wnsa 3
-29.9994
Jurs Wpsa 1
144.202
Jurs Wpsa 3
8.47395
Num Pi Bonds
0
Tcm Name En
Artemisia annua
Level1 Name
2.清热药(64-64)
Level2 Name
5.清虚热药(5-5)
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
-0.132553
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 Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.49961
Shadow Xyfrac
0.56137
Shadow Xzfrac
0.83908
Shadow Yzfrac
0.80666
Strain Energy
38.65
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
17.2459
Shadow Ylength
9.99774
Shadow Zlength
3.40064
Level1 Name En
heat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinal
Admet Bbb Level
3
Molecular Savol
469.206
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.40058
Admet Solubility
-3.408
Minimized Energy
3.74
Molecular Weight
344.090
Molecular Volume
257.93
Molecular Weight
344.315
Num Macro Chains
0
Molecular Formula
C18H16O7
Molecular Formula
C18H16O7
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
-3.122
Admet Ext Hepatotoxic
1.35261
Admet Unknown Alog P98
0
Molecular Surface Area
341.25
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
10.7758
Fda Maximum Daily Dose (Fdamdd)
0.047
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.78099
Admet Ext Ppb Applicability#Mdpvalue
0.603283
Molecular Fractional Polar Surface Area
0.276
Admet Ext Hepatotoxic Applicability#Md
10.1041
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.158944
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.071526
Quantitative Estimate Of Drug Likeness（Qed）
0.751