Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Reference: 1Target: 12Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14574
- Core Entity Id
- 19364
- Source Entity Count
- 1
- Preferred Name
- Cirsiliol
- Name En
- Pubchem Id
- 160237
- Smiles Canonical
- COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)OC
- Molecular Formula
- C17H14O7
- Molecular Weight
- 330.2920
- Inchikey
- IMEYGBIXGJLUIS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3
- Isomeric Smiles
- COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)OC
- Cas Id
- Ob Score
- 43.4620
- Mol Logp
- 2.5940
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6330
- Polar Surface Area
- 105.4500
- Molecular Volume
- 243.5200
- Alogp
- 2.3770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cirsiliol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cirsiliol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cirsiliol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cirsiliol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cirsiliol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',4',5-Trihydroxy-6,7-dimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',4',5-Trihydroxy-6,7-dimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3',4',5-Trihydroxy-6,7-dimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3',4',5-trihydoxy-6,7-dimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
34334-69-5
Role
alias
Source
TCMBank
Preferred
No
Name
34334-69-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
34334-69-5
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5,3'',4''-Trihydroxy-6,7-dimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-DIMETHOXY-3',4',5-TRIHYDROXYFLAVONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-DIMETHOXY-3',4',5-TRIHYDROXYFLAVONE
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dimethoxy-5,3',4'-trihydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
6,7-Dimethoxy-5,3',4'-trihydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Dimethoxy-5,3',4'-trihydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
6-methoxyluteolin 7-methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
8W4Y5JK3XE
Role
alias
Source
itcmdb_public
Preferred
No
Name
8W4Y5JK3XE
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L4N9W
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6AIE
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS025287589
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50025321
Role
alias
Source
TCMBank
Preferred
No
Name
C10033
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3719
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3719
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3719
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL72637
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8I3082
Role
alias
Source
TCMBank
Preferred
No
Name
Cirsiliol
Role
alias
Source
TCMBank
Preferred
No
Name
Crisiliol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Crisiliol
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60187907
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0620861
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111227
Role
alias
Source
TCMBank
Preferred
No
Name
LS-193892
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-9854332110
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00210577
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-009-754-980
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1614677
Role
alias
Source
TCMBank
Preferred
No
Name
ST50331608
Role
alias
Source
TCMBank
Preferred
No
Name
ST5331608
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC4098510
Role
alias
Source
TCMBank
Preferred
No
Name
条叶蓟;花蒿;极香蓍草;药用丹参;要用丹参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIAO YE JI;HUANG HUA HAO;JI XIANG SHI CAO;YAO YONG DAN SHEN;YAO YONG DAN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Linearleaf Thistle ;Sweet Wormwood;Extreme-fragrant Yarrow*;Medicinal Sage ;Medicinal Sage
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4-chromenone2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-chromen-4-one2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-chromone2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one3',4',5-Trihydroxy-6,7-dimethoxyflavone3',4',5-trihydoxy-6,7-dimethoxyflavone34334-69-54H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-5,3'',4''-Trihydroxy-6,7-dimethoxyflavone6,7-DIMETHOXY-3',4',5-TRIHYDROXYFLAVONE6,7-Dimethoxy-5,3',4'-trihydroxyflavone6-methoxyluteolin 7-methyl ether8W4Y5JK3XEAC1L4N9WAC1Q6AIEAKOS025287589BDBM50025321C10033CHEBI:3719CHEMBL72637CTK8I3082CrisiliolDTXSID60187907FT-0620861LMPK12111227LS-193892MCULE-9854332110MFCD00210577MolPort-009-754-980SCHEMBL1614677ST50331608ST5331608ZINC4098510条叶蓟;花蒿;极香蓍草;药用丹参;要用丹参TIAO YE JI;HUANG HUA HAO;JI XIANG SHI CAO;YAO YONG DAN SHEN;YAO YONG DAN SHENLinearleaf Thistle ;Sweet Wormwood;Extreme-fragrant Yarrow*;Medicinal Sage ;Medicinal Sage
Cross References
Trusted external identifiers retained for this final record.
Cas
34334-69-5
Herb
HBIN020718HBIN010998
Npass
NPC25270
Tcmid
374340728
Tcmsp
MOL007401
Sym Map
SMIT01338SMIT08847
Tcm Id
126641266512666126675636
Pub Chem
160237
Tcmbank
TCMBANKIN025923TCMBANKIN055438TCMBANKIN061445
Etcm Ingredient
Cirsiliol
Itcmdb Generated
ITX-INGREDIENT-AE50F4926FD4ITX-INGREDIENT-22C423F3AFA9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.88684
Jx
2.01249
Jy
2.13333
Bic
0.764
Cic
0.69812
Phi
4.28841
Sic
0.84773
Log D
1.891
Sc 0
24
Sc 1
26
Sc 2
38
Alog P
2.377
Chi 0
17.4304
Chi 1
11.4559
Chi 2
10.4091
In Ch I
InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3
Mol Wt
330.292
Pmi X
124.223
Energy
48.53
Sc 3 C
10
Sc 3 P
53
Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)OC
Zagreb
128
Chi 3 C
1.81341
Chi 3 P
9.27608
Chi V 0
12.8614
Chi V 1
6.90067
Chi V 2
5.01221
Kappa 1
18.7811
Kappa 2
7.70914
Kappa 3
3.61836
Mol Log P
2.594000000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
85.055
Chi 3 Ch
0
Dipole X
-1.81774
Dipole Y
-6.24886
Dipole Z
0.00001
Iac Mean
1.49947
In Ch Ikey
IMEYGBIXGJLUIS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
43.46202928
Suppress
1
Tcm Name
条叶蓟;花蒿;极香蓍草;药用丹参;要用丹参
Admet Bbb
-1.105
Chi V 3 C
0.61756
Chi V 3 P
3.59673
Es Sum D O
12.385
Es Sum T N
0
E Adj Equ
342.861
E Adj Mag
474.842
Hba Count
4
Hbd Count
3
Iac Total
56.9799
Jurs Rasa
0.61976
Jurs Rncg
0.14562
Jurs Rncs
6.92788
Jurs Rpcg
0.16787
Jurs Rpcs
1.29747
Jurs Rpsa
0.38023
Jurs Sasa
507.786
Jurs Tasa
314.709
Jurs Tpsa
193.077
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
91.6408
Shadow Xz
44.7175
Shadow Yz
23.3853
Shadow Nu
4.64837
Tcm Name2
TIAO YE JI;HUANG HUA HAO;JI XIANG SHI CAO;YAO YONG DAN SHEN;YAO YONG DAN SHEN
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/1459.mol2
Reference
2, 658, 660
Chi V 3 Ch
0
Dipole Mag
6.50786
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
29.211
Es Sum Ss O
15.84
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4672
Kappa 2 Am
6.25013
Kappa 3 Am
2.79401
Num Hdonors
3
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
5.458
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.32
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.18
Es Sum Dss C
-0.328
Es Sum S Ch3
2.737
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-37.776
Jurs Dpsa 3
81.528
Jurs Fnsa 1
0.53719
Jurs Fnsa 2
-1.32129
Jurs Fnsa 3
-0.13487
Jurs Fpsa 1
0.4628
Jurs Fpsa 2
0.53314
Jurs Fpsa 3
0.02569
Jurs Pnsa 1
272.781
Jurs Pnsa 2
-670.931
Jurs Pnsa 3
-68.4803
Jurs Ppsa 1
235.005
Jurs Ppsa 3
13.0478
Jurs Wnsa 1
138.514
Jurs Wnsa 2
-340.689
Jurs Wnsa 3
-34.7733
Jurs Wpsa 1
119.332
Jurs Wpsa 3
6.62547
Num Pi Bonds
0
Tcm Name En
Linearleaf Thistle ;Sweet Wormwood;Extreme-fragrant Yarrow*;Medicinal Sage ;Medicinal Sage
Admet Psa 2 D
106.537
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
3
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
3
Admet Alog P98
2.377
Admet Ext Ppb
0.016577
Drug Likeness
0.633
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
2
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
14
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
3.26453
Shadow Xyfrac
0.66846
Shadow Xzfrac
0.83194
Shadow Yzfrac
0.79292
Strain Energy
39.77
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
330.074
Molecular Sasa
505.783
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.8067
Shadow Ylength
8.67296
Shadow Zlength
3.40048
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)OC
Molecular Savol
450.399
Molecule Weight
330.31
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
0.286941
Admet Solubility
-3.428
Canonical Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)OC
Herb Alias Names
34334-69-56,7-DIMETHOXY-3',4',5-TRIHYDROXYFLAVONE3',4',5-Trihydroxy-6,7-dimethoxyflavone6,7-Dimethoxy-5,3',4'-trihydroxyflavoneCrisiliol2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one8W4Y5JK3XECHEBI:37193',4',5-trihydroxy-6,7-dimethoxy-flavone
Minimized Energy
8.76
Molecular Weight
330.070
Molecular Volume
243.52
Molecular Weight
330.29 g/mol
Molecule Formula
C17H14O7
Num Macro Chains
0
Molecular Formula
C17H14O7
Molecular Formula
C17H14O7
Molecular Formula
C17H14O7
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1338.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
168.087
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.387
Admet Ext Hepatotoxic
0.556674
Admet Unknown Alog P98
0
Molecular Surface Area
317.22
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
7
Molecular Polar Surface Area
105.45
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.332
Admet Ext Ppb Applicability#Md
11.2943
Fda Maximum Daily Dose (Fdamdd)
0.368
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.4254
Admet Ext Ppb Applicability#Mdpvalue
0.338748
Molecular Fractional Polar Surface Area
0.332
Admet Ext Hepatotoxic Applicability#Md
9.43829
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.009742
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.255369
Quantitative Estimate Of Drug Likeness（Qed）
0.633