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Herb: 6Ingredient: 1Reference: 1Target: 2Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14566
- Core Entity Id
- 19355
- Source Entity Count
- 1
- Preferred Name
- Circilinol
- Name En
- Pubchem Id
- 162464
- Smiles Canonical
- COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O
- Molecular Formula
- C18H16O7
- Molecular Weight
- 344.3190
- Inchikey
- VKOSQMWSWLZQPA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3
- Isomeric Smiles
- COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O
- Cas Id
- Ob Score
- 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
- 258.6200
- Alogp
- 2.6030
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Circilinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Circilinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Circilinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
08DZZ529FE
Role
alias
Source
HERB_v2
Preferred
No
Name
08DZZ529FE
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',5-Dihydroxy-3',6,7-trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5-Dihydroxy-3,6,7-trimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
41365-32-6
Role
alias
Source
HERB_v2
Preferred
No
Name
41365-32-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anisomelin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anisomelin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cirsileneol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cirsileneol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cirsilineol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cirsilineol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eupatrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eupatrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Fastigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fastigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-08DZZ529FE
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-08DZZ529FE
Role
alias
Source
itcmdb_public
Preferred
No
Name
cirsilineol
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
Name
黄花蒿;绒毛丹参;毒马草;麝香草;茵陈蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA HAO;RONG MAO DAN SHEN;Sideritis sp;SHE XIANG CAO;YIN CHEN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sweet Wormwood;Tomentose Sage* ;Thyme;CapiIIary Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6,7-dimethoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6,7-dimethoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-134790
Role
alias
Source
TCMBank
Preferred
No
Name
C10032
Role
alias
Source
TCMBank
Preferred
No
Name
Cirsilineol (5,4'-dihydroxy-6,7,3'-trimethoxyflavone)
Role
alias
Source
TCMBank
Preferred
No
Name
NSC633556
Role
alias
Source
TCMBank
Preferred
No
Name
circilinol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
08DZZ529FE4',5-Dihydroxy-3',6,7-trimethoxyflavone4,5-Dihydroxy-3,6,7-trimethoxyflavone41365-32-6AnisomelinCirsileneolCirsilineolEupatrinFastigeninUNII-08DZZ529FE青蒿Artemisia annua2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal黄花蒿;绒毛丹参;毒马草;麝香草;茵陈蒿HUANG HUA HAO;RONG MAO DAN SHEN;Sideritis sp;SHE XIANG CAO;YIN CHEN HAOSweet Wormwood;Tomentose Sage* ;Thyme;CapiIIary Wormwood4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6,7-dimethoxy-chromen-4-one5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-6,7-dimethoxy-chromone5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4-chromenoneAIDS-134790C10032Cirsilineol (5,4'-dihydroxy-6,7,3'-trimethoxyflavone)NSC633556
Cross References
Trusted external identifiers retained for this final record.
Cas
41365-32-6
Hit
C0667
Herb
HBIN020707HBIN020716
Npass
NPC47781
Tcmid
245473741
Tcmsp
MOL007405
Sym Map
SMIT02178SMIT08849
Tcm Id
5639126601266112662126635637
Pub Chem
162464
Tcmbank
TCMBANKIN013740TCMBANKIN051222TCMBANKIN061595
Itcmdb Generated
ITX-INGREDIENT-DF78820E3B46ITX-INGREDIENT-8ECAF9ABE9DD
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.83327
Jx
1.99612
Jy
2.12138
Bic
0.74733
Cic
0.81058
Phi
4.77593
Sic
0.82544
Log D
2.248
Sc 0
25
Sc 1
27
Sc 2
39
Type
Other ingredients
Alog P
2.603
Chi 0
18.1375
Chi 1
11.9939
Chi 2
10.6002
In Ch I
InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3
Mol Wt
344.319
Pmi X
155.055
Energy
49.15
Sc 3 C
10
Sc 3 P
55
Smiles
c1(OC([H])([H])[H])c([H])c(OC(c2c([H])c(OC([H])([H])[H])c(O[H])c([H])c2[H])=C([H])C3=O)c3c(O[H])c1OC([H])([H])[H]
Zagreb
132
37 Flag
37
Chi 3 C
1.74438
Chi 3 P
9.56475
Chi V 0
13.8224
Chi V 1
7.28943
Chi V 2
5.19534
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
89.824
Chi 3 Ch
0
Dipole X
-2.9902
Dipole Y
-3.72146
Dipole Z
0.00027
Iac Mean
1.48657
In Ch Ikey
VKOSQMWSWLZQPA-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
青蒿
Admet Bbb
-0.847
Chi V 3 C
0.61194
Chi V 3 P
3.80104
Es Sum D O
12.485
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
0.68989
Jurs Rncg
0.14633
Jurs Rncs
6.99304
Jurs Rpcg
0.16144
Jurs Rpcs
1.24779
Jurs Rpsa
0.3101
Jurs Sasa
529.336
Jurs Tasa
365.188
Jurs Tpsa
164.148
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
96.3178
Shadow Xz
45.6004
Shadow Yz
25.5368
Shadow Nu
4.72797
Tcm Name2
HUANG HUA HAO;RONG MAO DAN SHEN;Sideritis sp;SHE XIANG CAO;YIN CHEN HAO
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/cirsilineol.mol2
Reference
2, 658, 660
Chi V 3 Ch
0
Dipole Mag
4.77393
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
19.993
Es Sum Ss O
21.073
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
6.031
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.825
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.249
Es Sum Dss C
-0.191
Es Sum S Ch3
4.197
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
60.4715
Jurs Dpsa 3
73.2737
Jurs Fnsa 1
0.44287
Jurs Fnsa 2
-1.08405
Jurs Fnsa 3
-0.10892
Jurs Fpsa 1
0.55712
Jurs Fpsa 2
0.66734
Jurs Fpsa 3
0.02951
Jurs Pnsa 1
234.432
Jurs Pnsa 2
-573.824
Jurs Pnsa 3
-57.6501
Jurs Ppsa 1
294.903
Jurs Ppsa 3
15.6236
Jurs Wnsa 1
124.093
Jurs Wnsa 2
-303.745
Jurs Wnsa 3
-30.5163
Jurs Wpsa 1
156.103
Jurs Wpsa 3
8.27014
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
2.603
Admet Ext Ppb
1.40024
Drug Likeness
0.751
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
7
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.26437
Shadow Xyfrac
0.63708
Shadow Xzfrac
0.83401
Shadow Yzfrac
0.79861
Strain Energy
40.88
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
532.333
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.0781
Shadow Ylength
9.40314
Shadow Zlength
3.40062
Level1 Name En
heat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O
Molecular Savol
472.085
Molecule Weight
344.34
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.848904
Admet Solubility
-3.686
Canonical Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O
Herb Alias Names
Cirsilineol41365-32-6EupatrinFastigeninAnisomelin4',5-Dihydroxy-3',6,7-trimethoxyflavoneCirsileneol4,5-Dihydroxy-3,6,7-trimethoxyflavoneUNII-08DZZ529FE08DZZ529FE
Minimized Energy
8.27
Molecular Volume
258.62
Molecular Weight
344.315
Num Macro Chains
0
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
-2.931
Admet Ext Hepatotoxic
-1.18258
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
0.26
Admet Ext Ppb Applicability#Md
11.1283
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.2253
Admet Ext Ppb Applicability#Mdpvalue
0.420497
Molecular Fractional Polar Surface Area
0.276
Admet Ext Hepatotoxic Applicability#Md
9.41507
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.01444
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.264692