Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18908
- Core Entity Id
- 24196
- Source Entity Count
- 1
- Preferred Name
- Eupatoretin
- Name En
- Pubchem Id
- 275525
- Smiles Canonical
- COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)O)O
- Molecular Formula
- C19H18O8
- Molecular Weight
- 374.3450
- Inchikey
- UEPKLBOJSLVOIP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-16(22)15(21)14-12(27-17)8-13(24-2)18(25-3)19(14)26-4/h5-8,20,22H,1-4H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9056
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7020
- Polar Surface Area
- 103.6800
- Molecular Volume
- 285.0300
- Alogp
- 2.2910
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupatoretin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eupatoretin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eupatoretin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
eupatoretin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
19587-69-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
19587-69-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5,6,7-trimethoxy-4h-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5,6,7-trimethoxy-4h-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5,6,7-trimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5,6,7-trimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL78167
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL78167
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID10249448
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID10249448
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70298311
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70298311
Role
alias
Source
HERB_v2
Preferred
No
Name
Flavonoid L
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flavonoid L
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12113013
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12113013
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC122414
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC122414
Role
alias
Source
itcmdb_public
Preferred
No
Name
半锯齿状泽兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAN JU CHI ZHUANG ZE LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Semiserration Eupatorium*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
19587-69-03-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5,6,7-trimethoxy-4h-chromen-4-one3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5,6,7-trimethoxychromen-4-oneCHEMBL78167DTXCID10249448DTXSID70298311Flavonoid LLMPK12113013NSC122414半锯齿状泽兰BAN JU CHI ZHUANG ZE LANSemiserration Eupatorium*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026153
Npass
NPC75215
Tcmid
7589
Tcm Id
226134430
Pub Chem
275525
Tcmbank
TCMBANKIN020698TCMBANKIN052897
Etcm Ingredient
Eupatoretin
Itcmdb Generated
ITX-INGREDIENT-825C9A04734AITX-INGREDIENT-1701A3C17D7C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68989
Jx
2.06571
Jy
2.20988
Bic
0.7083
Cic
1.06499
Phi
5.4912
Sic
0.77602
Log D
1.596
Sc 0
27
Sc 1
29
Sc 2
42
Alog P
2.291
Chi 0
19.7148
Chi 1
12.9595
Chi 2
11.2222
In Ch I
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-16(22)15(21)14-12(27-17)8-13(24-2)18(25-3)19(14)26-4/h5-8,20,22H,1-4H3
Mol Wt
374.3450000000001
Pmi X
185.726
Energy
51.58
Sc 3 C
11
Sc 3 P
61
Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)O)O
Zagreb
142
Chi 3 C
1.80662
Chi 3 P
10.471
Chi V 0
15.1533
Chi V 1
7.82445
Chi V 2
5.514
Kappa 1
21.7027
Kappa 2
9.21201
Kappa 3
4.02472
Mol Log P
2.905600000000002
Sc 3 Ch
0
Alog P Mr
96.198
Chi 3 Ch
0
Dipole X
6.20654
Dipole Y
2.95281
Dipole Z
-0.00103
Iac Mean
1.49698
In Ch Ikey
UEPKLBOJSLVOIP-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
半锯齿状泽兰
Admet Bbb
-1.085
Chi V 3 C
0.64718
Chi V 3 P
4.1041
Es Sum D O
12.804
Es Sum T N
0
E Adj Equ
394.108
E Adj Mag
536.955
Hba Count
6
Hbd Count
2
Iac Total
67.3641
Jurs Rasa
0.70025
Jurs Rncg
0.1286
Jurs Rncs
6.09034
Jurs Rpcg
0.15466
Jurs Rpcs
1.15805
Jurs Rpsa
0.29974
Jurs Sasa
561.17
Jurs Tasa
392.963
Jurs Tpsa
168.207
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
104.499
Shadow Xz
47.7176
Shadow Yz
28.0502
Shadow Nu
4.90355
Tcm Name2
BAN JU CHI ZHUANG ZE LAN
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/3005.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
6.87316
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
20.405
Es Sum Ss O
26.563
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.3349
Kappa 2 Am
7.66814
Kappa 3 Am
3.19675
Num Hdonors
2
Num Chains
8
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
5.814
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.079
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.448
Es Sum S Ch3
5.614
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
117.036
Jurs Dpsa 3
76.0074
Jurs Fnsa 1
0.39572
Jurs Fnsa 2
-1.10216
Jurs Fnsa 3
-0.10065
Jurs Fpsa 1
0.60427
Jurs Fpsa 2
0.87248
Jurs Fpsa 3
0.0348
Jurs Pnsa 1
222.067
Jurs Pnsa 2
-618.496
Jurs Pnsa 3
-56.4774
Jurs Ppsa 1
339.103
Jurs Ppsa 3
19.53
Jurs Wnsa 1
124.617
Jurs Wnsa 2
-347.081
Jurs Wnsa 3
-31.6934
Jurs Wpsa 1
190.294
Jurs Wpsa 3
10.9596
Num Pi Bonds
0
Tcm Name En
Semiserration Eupatorium*
Admet Psa 2 D
103.582
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
5
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
8
Num H Donors
2
Admet Alog P98
2.291
Admet Ext Ppb
-1.93119
Drug Likeness
0.702
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
0
Es Count Dss C
3
Es Count S Ch3
4
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
8
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
17
Organic Count
27
Rad Of Gyration
3.58659
Shadow Xyfrac
0.61904
Shadow Xzfrac
0.84126
Shadow Yzfrac
0.81481
Strain Energy
41.64
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
374.1
Molecular Sasa
566.267
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.6774
Shadow Ylength
10.1219
Shadow Zlength
3.40107
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)O)O
Molecular Savol
500.024
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.85398
Admet Solubility
-3.55
Canonical Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC)O)O
Herb Alias Names
19587-69-0NSC1224143-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5,6,7-trimethoxychromen-4-one3-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5,6,7-trimethoxy-4h-chromen-4-oneDTXSID70298311Flavonoid LCHEMBL78167DTXCID10249448LMPK12113013
Minimized Energy
9.94
Molecular Weight
374.100
Molecular Volume
285.03
Molecular Weight
374.3 g/mol
Num Macro Chains
0
Molecular Formula
C19H18O8
Molecular Formula
C19H18O8
Molecular Formula
C19H18O8
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
144.647
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-3.145
Admet Ext Hepatotoxic
0.74638
Admet Unknown Alog P98
0
Molecular Surface Area
376.62
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
8
Molecular Polar Surface Area
103.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.255
Admet Ext Ppb Applicability#Md
11.0801
Fda Maximum Daily Dose (Fdamdd)
0.054
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.324
Admet Ext Ppb Applicability#Mdpvalue
0.445171
Molecular Fractional Polar Surface Area
0.275
Admet Ext Hepatotoxic Applicability#Md
9.34793
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.011911
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.292668
Quantitative Estimate Of Drug Likeness（Qed）
0.702