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
Herb: 5Ingredient: 1Target: 11Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18895
- Core Entity Id
- 24181
- Source Entity Count
- 1
- Preferred Name
- Euparin
- Name En
- Pubchem Id
- 119039
- Smiles Canonical
- CC(=C)C1=CC2=CC(=C(C=C2O1)O)C(=O)C
- Molecular Formula
- C13H12O3
- Molecular Weight
- 216.2360
- Inchikey
- OPUFDNZTKHPZHM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H12O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4-6,15H,1H2,2-3H3
- Isomeric Smiles
- CC(=C)C1=CC2=CC(=C(C=C2O1)O)C(=O)C
- Cas Id
- 532-48-9
- Ob Score
- 29.4117
- Mol Logp
- 3.3741
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7830
- Polar Surface Area
- 50.4400
- Molecular Volume
- 169.0900
- Alogp
- 2.9210
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Euparin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Euparin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Euparin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Euparin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Euparin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-(6-Hydroxy-2-(1-methylethenyl)-5-benzofuranyl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(6-Hydroxy-2-(1-methylethenyl)-5-benzofuranyl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(6-Hydroxy-2-(1-methylethenyl)-5-benzofuranyl)ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(6-Hydroxy-2-(prop-1-en-2-yl)benzofuran-5-yl)ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(6-hydroxy-2-isopropenyl-1-benzofuran-5-yl)-1-ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(6-hydroxy-2-isopropenyl-5-benzofuranyl)ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(6-hydroxy-2-isopropenyl-benzofuran-5-yl)ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
1-(6-hydroxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(6-hydroxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[6-hydroxy-2-(prop-1-en-2-yl)-1-benzofuran-5-yl]ethanone
Role
alias
Source
TCMBank
Preferred
No
Name
46YA021ENM
Role
alias
Source
TCMBank
Preferred
No
Name
46YA021ENM
Role
alias
Source
itcmdb_public
Preferred
No
Name
46YA021ENM
Role
alias
Source
HERB_v2
Preferred
No
Name
5-acetyl-6-hydroxy-2-isopropenylbenzofuran
Role
alias
Source
TCMBank
Preferred
No
Name
532-48-9
Role
alias
Source
HERB_v2
Preferred
No
Name
532-48-9
Role
alias
Source
TCMBank
Preferred
No
Name
532-48-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L3O3B
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q5GFC
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS028108491
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K26383086-001-02-8
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002678
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-38583
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:67437
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:67437
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:67437
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL503938
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID40201256
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006242
Role
alias
Source
TCMBank
Preferred
No
Name
EUPARIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
EUPARIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanone, 1-(6-hydroxy-2-(1-methylethenyl)-5-benzofuranyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanone, 1-[6-hydroxy-2-(1-methylethenyl)-5-benzofuranyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanone, 1-[6-hydroxy-2-(1-methylethenyl)-5-benzofuranyl]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Euparine
Role
alias
Source
HERB_v2
Preferred
No
Name
Euparine
Role
alias
Source
itcmdb_public
Preferred
No
Name
KBio1_001186
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001102
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003670
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006238
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002178
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001921
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001102
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095568-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095568-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095568-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095568-04
Role
alias
Source
TCMBank
Preferred
No
Name
OPUFDNZTKHPZHM-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1675976
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000272
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM300007
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002456
Role
alias
Source
TCMBank
Preferred
No
Name
SR-05000002456-1
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000146
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000306
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001229
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001441
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000021
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000622
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-46YA021ENM
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-46YA021ENM
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-46YA021ENM
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC3197734
Role
alias
Source
TCMBank
Preferred
No
Name
euparin
Role
alias
Source
TCMBank
Preferred
No
Name
秤杆升麻;窄头橐吾;佩兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHENG GAN SHENG MA;ZHAI TOU TUO WU;PEI LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lindley Eupatorium ;Narrowhead Goldenray;Fortune Eupatorium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(6-Hydroxy-2-(1-methylethenyl)-5-benzofuranyl)ethanone1-(6-Hydroxy-2-(prop-1-en-2-yl)benzofuran-5-yl)ethanone1-(6-hydroxy-2-isopropenyl-1-benzofuran-5-yl)-1-ethanone1-(6-hydroxy-2-isopropenyl-5-benzofuranyl)ethanone1-(6-hydroxy-2-isopropenyl-benzofuran-5-yl)ethanone1-(6-hydroxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethanone1-[6-hydroxy-2-(prop-1-en-2-yl)-1-benzofuran-5-yl]ethanone46YA021ENM5-acetyl-6-hydroxy-2-isopropenylbenzofuran532-48-9AC1L3O3BAC1Q5GFCAKOS028108491BRD-K26383086-001-02-8BSPBio_002678CCG-38583CHEBI:67437CHEMBL503938DTXSID40201256DivK1c_006242EUPARIN [MI]Ethanone, 1-(6-hydroxy-2-(1-methylethenyl)-5-benzofuranyl)-Ethanone, 1-[6-hydroxy-2-(1-methylethenyl)-5-benzofuranyl]-EuparineKBio1_001186KBio2_001102KBio2_003670KBio2_006238KBio3_002178KBioGR_001921KBioSS_001102NCGC00095568-01NCGC00095568-02NCGC00095568-03NCGC00095568-04OPUFDNZTKHPZHM-UHFFFAOYSA-NSCHEMBL1675976SPBio_000272SPECTRUM300007SR-05000002456SR-05000002456-1SpecPlus_000146Spectrum2_000306Spectrum3_001229Spectrum4_001441Spectrum5_000021Spectrum_000622UNII-46YA021ENMZINC3197734秤杆升麻;窄头橐吾;佩兰CHENG GAN SHENG MA;ZHAI TOU TUO WU;PEI LANLindley Eupatorium ;Narrowhead Goldenray;Fortune Eupatorium
Cross References
Trusted external identifiers retained for this final record.
Cas
532-48-9
Herb
HBIN026140
Npass
NPC28337
Tcmid
7577
Tcmsp
MOL000593
Sym Map
SMIT03151SMIT15355
Tcm Id
24635
Pub Chem
119039
Tcmbank
TCMBANKIN005758TCMBANKIN055951
Etcm Ingredient
Euparin
Itcmdb Generated
ITX-INGREDIENT-654196133F33ITX-INGREDIENT-7EDA434B71BE
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.82781
Jx
2.62478
Jy
2.72348
Bic
0.61675
Cic
1.17218
Phi
2.40164
Sic
0.70695
Log D
2.92
Sc 0
16
Sc 1
17
Sc 2
25
Alog P
2.921
Chi 0
11.8699
Chi 1
7.48607
Chi 2
7.35221
In Ch I
InChI=1S/C13H12O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4-6,15H,1H2,2-3H3
Mol Wt
216.236
Pmi X
48.9164
Cas Id
532-48-9
Energy
38.05
Sc 3 C
7
Sc 3 P
32
Smiles
CC(=C)C1=CC2=CC(=C(C=C2O1)O)C(=O)C
Zagreb
84
Chi 3 C
1.53845
Chi 3 P
5.65712
Chi V 0
9.20286
Chi V 1
4.92158
Chi V 2
3.85434
Kappa 1
12.4567
Kappa 2
4.70399
Kappa 3
2.48828
Mol Log P
3.374100000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
60.841
Chi 3 Ch
0
Dipole X
2.14853
Dipole Y
1.16032
Dipole Z
0.00002
Iac Mean
1.38306
In Ch Ikey
OPUFDNZTKHPZHM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.41169129.4116913629.412
Suppress
1
Tcm Name
秤杆升麻;窄头橐吾;佩兰
Admet Bbb
-0.053
Chi V 3 C
0.61674
Chi V 3 P
2.43455
Es Sum D O
11.242
Es Sum T N
0
E Adj Equ
192.054
E Adj Mag
282.193
Hba Count
2
Hbd Count
1
Iac Total
38.7258
Jurs Rasa
0.75925
Jurs Rncg
0.30433
Jurs Rncs
12.2608
Jurs Rpcg
0.33687
Jurs Rpcs
2.52229
Jurs Rpsa
0.24074
Jurs Sasa
392.546
Jurs Tasa
298.043
Jurs Tpsa
94.5029
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
64.0778
Shadow Xz
34.689
Shadow Yz
20.2828
Shadow Nu
3.65035
Tcm Name2
CHENG GAN SHENG MA;ZHAI TOU TUO WU;PEI LAN
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/2993.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.44183
Es Sum Aa N
0
Es Sum Aa O
5.474
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.623
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.6413
Kappa 2 Am
3.61106
Kappa 3 Am
1.80392
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.893
Es Sum Aa Nh
0
Es Sum Aaa C
1.348
Es Sum Aas C
0.916
Es Sum Aas N
0
Es Sum D Ch2
3.777
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.636
Es Sum S Ch3
3.254
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-251.978
Jurs Dpsa 3
43.1736
Jurs Fnsa 1
0.82095
Jurs Fnsa 2
-0.97128
Jurs Fnsa 3
-0.1013
Jurs Fpsa 1
0.17904
Jurs Fpsa 2
0.08607
Jurs Fpsa 3
0.00869
Jurs Pnsa 1
322.262
Jurs Pnsa 2
-381.27
Jurs Pnsa 3
-39.7616
Jurs Ppsa 1
70.2841
Jurs Ppsa 3
3.41204
Jurs Wnsa 1
126.503
Jurs Wnsa 2
-149.666
Jurs Wnsa 3
-15.6083
Jurs Wpsa 1
27.5898
Jurs Wpsa 3
1.33938
Num Pi Bonds
0
Tcm Name En
Lindley Eupatorium ;Narrowhead Goldenray;Fortune Eupatorium
Admet Psa 2 D
50.67
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
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
3
Num H Donors
1
Admet Alog P98
2.921
Admet Ext Ppb
-1.80374
Drug Likeness
0.783
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
0
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
3
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
10
Organic Count
16
Rad Of Gyration
2.46221
Shadow Xyfrac
0.67806
Shadow Xzfrac
0.82186
Shadow Yzfrac
0.78347
Strain Energy
19.19
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
216.079
Molecular Sasa
390.236
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4126
Shadow Ylength
7.61334
Shadow Zlength
3.40037
Admet Bbb Level
2
Isomeric Smiles
CC(=C)C1=CC2=CC(=C(C=C2O1)O)C(=O)C
Molecular Savol
345.927
Molecule Weight
216.25
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.85108
Admet Solubility
-3.611
Canonical Smiles
CC(=C)C1=CC2=CC(=C(C=C2O1)O)C(=O)C
Herb Alias Names
532-48-9Euparine1-(6-hydroxy-2-prop-1-en-2-yl-1-benzofuran-5-yl)ethanoneUNII-46YA021ENM46YA021ENMEUPARIN [MI]1-(6-Hydroxy-2-(1-methylethenyl)-5-benzofuranyl)ethanoneCHEBI:67437Ethanone, 1-[6-hydroxy-2-(1-methylethenyl)-5-benzofuranyl]-
Minimized Energy
18.86
Molecular Weight
216.080
Molecular Volume
169.09
Molecular Weight
216.23
Molecule Formula
C13H12O3
Num Macro Chains
0
Molecular Formula
C13H12O3
Molecular Formula
C13H12O3
Molecular Formula
C13H12O3
Num Rotatable Bonds
2
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
3151.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
95.7308
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.399
Admet Ext Hepatotoxic
1.02591
Admet Unknown Alog P98
0
Molecular Surface Area
231.2
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
50.44
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.245
Admet Ext Ppb Applicability#Md
11.8403
Fda Maximum Daily Dose (Fdamdd)
0.869
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.7449
Admet Ext Ppb Applicability#Mdpvalue
0.133071
Molecular Fractional Polar Surface Area
0.218
Admet Ext Hepatotoxic Applicability#Md
10.53
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00005
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.024772
Quantitative Estimate Of Drug Likeness（Qed）
0.783