Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18904
- Core Entity Id
- 24191
- Source Entity Count
- 1
- Preferred Name
- Eupatolide
- Name En
- Pubchem Id
- 137706071
- Smiles Canonical
- C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](O)[C@@H]12
- Molecular Formula
- C15H20O3
- Molecular Weight
- 248.3220
- Inchikey
- PDEJECFRCJOMEN-OURLZOILSA-N
- Inchi
- InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14-/m1/s1
- Isomeric Smiles
- C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)O)C(=C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 2.5216
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4070
- Polar Surface Area
- 46.5300
- Molecular Volume
- 213.6800
- Alogp
- 2.7900
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupatolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eupatolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupatolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
eupatolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
库页岛泽兰;台湾泽兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU YE DAO ZE LAN;TAI WAN ZE LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sachalin Eupatorium*;Taiwan Agrimony
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3aR,4R,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,4R,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,4R,6E,10E,11aR)-4-hydroxy-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,4R,6E,10E,11aR)-4-hydroxy-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,4R,6E,10E,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,4R,6E,10E,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6750-25-0
Role
alias
Source
HERB_v2
Preferred
No
Name
6750-25-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4935
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4935
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL485296
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL485296
Role
alias
Source
itcmdb_public
Preferred
No
Name
Euptatolide
Role
alias
Source
HERB_v2
Preferred
No
Name
Euptatolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
eupatolid
Role
alias
Source
HERB_v2
Preferred
No
Name
eupatolid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
库页岛泽兰;台湾泽兰KU YE DAO ZE LAN;TAI WAN ZE LANSachalin Eupatorium*;Taiwan Agrimony(3aR,4R,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one(3aR,4R,6E,10E,11aR)-4-hydroxy-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-one(3aR,4R,6E,10E,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one6750-25-0CHEBI:4935CHEMBL485296Euptatolideeupatolid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026149
Tcmid
7585
Tcm Id
1547416021166811668222611226124432
Pub Chem
1377060715281460
Tcmbank
TCMBANKIN033396TCMBANKIN052896
Etcm Ingredient
Eupatolide
Itcmdb Generated
ITX-INGREDIENT-20A496981A06ITX-INGREDIENT-D6DCD4D6FD47
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72548
Jx
2.26803
Jy
2.34429
Bic
0.82357
Cic
0.44444
Phi
3.83086
Sic
0.89341
Log D
2.79
Sc 0
18
Sc 1
19
Sc 2
27
Alog P
2.79
Chi 0
13.2841
Chi 1
8.48607
Chi 2
7.99946
In Ch I
InChI=1S/C15H20O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,8,12-14,16H,3-4,6-7H2,1-2H3/b9-5+,10-8+/t12-,13-,14-/m1/s1
Mol Wt
248.3219999999999
Pmi X
114.095
Energy
112.78
Sc 3 C
7
Sc 3 P
34
Smiles
C([H])(/C([H])([H])C([H])([H])\C(\C([H])([H])[H])=C([H])\[C@]1([H])[C@]2([H])C(=C([H])[H])C(=O)O1)=C(/C([H])([H])[H])\C([H])([H])[C@@]2([H])O[H]CC1=CC2C(C(CC(=CCC1)C)O)C(=C)C(=O)O2
Zagreb
92
Chi 3 C
1.51898
Chi 3 P
6.25373
Chi V 0
10.9789
Chi V 1
6.39533
Chi V 2
5.29458
Kappa 1
14.41
Kappa 2
5.96982
Kappa 3
3.32179
Mol Log P
2.521600000000001
Sc 3 Ch
0
Alog P Mr
71.516
Chi 3 Ch
0
Dipole X
1.35501
Dipole Y
-4.96412
Dipole Z
-1.47367
Iac Mean
1.3059
In Ch Ikey
PDEJECFRCJOMEN-OURLZOILSA-N
Is Chiral
0
Tcm Name
库页岛泽兰;台湾泽兰
Admet Bbb
-0.036
Chi V 3 C
0.83217
Chi V 3 P
3.68753
Es Sum D O
11.593
Es Sum T N
0
E Adj Equ
219.777
E Adj Mag
310.764
Hba Count
2
Hbd Count
1
Iac Total
49.6244
Jurs Rasa
0.74286
Jurs Rncg
0.26326
Jurs Rncs
6.99555
Jurs Rpcg
0.55134
Jurs Rpcs
5.0602
Jurs Rpsa
0.25713
Jurs Sasa
407.385
Jurs Tasa
302.632
Jurs Tpsa
104.752
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
67.28
Shadow Xz
39.4791
Shadow Yz
34.6237
Shadow Nu
2.07184
Tcm Name2
KU YE DAO ZE LAN;TAI WAN ZE LAN
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/3001.mol2
Reference
661, 4226
Chi V 3 Ch
0
Dipole Mag
5.35258
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
10.282
Es Sum Ss O
5.291
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.2466
Kappa 2 Am
5.20554
Kappa 3 Am
2.81378
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
3.763
Es Sum Dds N
0
Es Sum Ds Ch
4.11
Es Sum Dss C
2.354
Es Sum S Ch3
4.044
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-337.825
Jurs Dpsa 3
48.5496
Jurs Fnsa 1
0.91462
Jurs Fnsa 2
-1.36194
Jurs Fnsa 3
-0.10883
Jurs Fpsa 1
0.08537
Jurs Fpsa 2
0.04475
Jurs Fpsa 3
0.01035
Jurs Pnsa 1
372.605
Jurs Pnsa 2
-554.832
Jurs Pnsa 3
-44.332
Jurs Ppsa 1
34.7798
Jurs Ppsa 3
4.21756
Jurs Wnsa 1
151.794
Jurs Wnsa 2
-226.03
Jurs Wnsa 3
-18.0602
Jurs Wpsa 1
14.1687
Jurs Wpsa 3
1.71817
Num Pi Bonds
0
Tcm Name En
Sachalin Eupatorium*;Taiwan Agrimony
Admet Psa 2 D
47.046
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.497
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.272
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
2.79
Admet Ext Ppb
1.79197
Drug Likeness
0.407
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
4
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
20
Num Ring Bonds
14
Organic Count
18
Rad Of Gyration
2.27506
Shadow Xyfrac
0.62172
Shadow Xzfrac
0.66865
Shadow Yzfrac
0.66288
Strain Energy
77.06
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
248.141
Molecular Sasa
442.116
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
11.0602
Shadow Ylength
9.78426
Shadow Zlength
5.33832
Admet Bbb Level
2
Isomeric Smiles
C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)O)C(=C)C(=O)O2
Molecular Savol
383.624
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.61565
Admet Solubility
-3.609
Canonical Smiles
CC1=CC2C(C(CC(=CCC1)C)O)C(=C)C(=O)O2
Herb Alias Names
6750-25-0eupatolidCHEBI:4935Euptatolide(3aR,4R,6E,10E,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one(3aR,4R,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one(3aR,4R,6E,10E,11aR)-4-hydroxy-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2(3H)-oneCHEMBL485296(3aR,4R,6E,10E,11aR)-4-hydroxy-6,10-dimethyl-3-methylene-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-2(3H)-one
Minimized Energy
35.72
Molecular Weight
248.140
Molecular Volume
213.68
Molecular Weight
248.318248.32 g/mol
Num Macro Chains
0
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.034
Admet Ext Hepatotoxic
-10.2867
Admet Unknown Alog P98
0
Molecular Surface Area
267.44
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
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.192
Admet Ext Ppb Applicability#Md
11.768
Fda Maximum Daily Dose (Fdamdd)
0.703
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.93878
Admet Ext Ppb Applicability#Mdpvalue
0.153669
Molecular Fractional Polar Surface Area
0.173
Admet Ext Hepatotoxic Applicability#Md
9.73835
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.1277
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.152587
Quantitative Estimate Of Drug Likeness（Qed）
0.407