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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 8Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18973
- Core Entity Id
- 24267
- Source Entity Count
- 1
- Preferred Name
- Euponin
- Name En
- Pubchem Id
- 5281465
- Smiles Canonical
- CC=C(C)C(=O)OC1CC(=C2CC3C(C2C4C1C(=C)C(=O)O4)(O3)C)CO
- Molecular Formula
- C20H24O6
- Molecular Weight
- 360.4060
- Inchikey
- IWNYNBDVMJGLFZ-IUJWRRDJSA-N
- Inchi
- InChI=1S/C20H24O6/c1-5-9(2)18(22)24-13-6-11(8-21)12-7-14-20(4,26-14)16(12)17-15(13)10(3)19(23)25-17/h5,13-17,21H,3,6-8H2,1-2,4H3/b9-5-/t13-,14-,15-,16+,17+,20-/m1/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@@H]1CC(=C2C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)(O3)C)CO
- Cas Id
- 70469-59-9
- Ob Score
- 18.6380
- Mol Logp
- 1.8322
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3580
- Polar Surface Area
- 85.3600
- Molecular Volume
- 295.3200
- Alogp
- 1.7430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Euponin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Euponin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Euponin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Euponin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Euponin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
70469-59-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
70469-59-9
Role
alias
Source
TCMBank
Preferred
No
Name
70469-59-9
Role
alias
Source
HERB_v2
Preferred
No
Name
C09449
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09449
Role
alias
Source
HERB_v2
Preferred
No
Name
C09449
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4942
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4942
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4942
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID90365973
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID90365973
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70415122
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70415122
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70415122
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106577
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106577
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,6R,7R,12R,14S)-9-(hydroxymethyl)-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,6R,7R,12R,14S)-9-(hydroxymethyl)-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
euponin
Role
alias
Source
TCMBank
Preferred
No
Name
秤杆草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHENG GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Eupatorium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
70469-59-9C09449CHEBI:4942DTXCID90365973DTXSID70415122Q27106577[(1S,2S,6R,7R,12R,14S)-9-(hydroxymethyl)-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] (Z)-2-methylbut-2-enoate秤杆草CHENG GAN CAOJapanese Eupatorium
Cross References
Trusted external identifiers retained for this final record.
Cas
70469-59-9
Herb
HBIN026222
Npass
NPC251616
Tcmid
7620
Tcmsp
MOL002589
Sym Map
SMIT04802SMIT15365
Pub Chem
5281465
Tcmbank
TCMBANKIN006150TCMBANKIN052892
Etcm Ingredient
Euponin
Itcmdb Generated
ITX-INGREDIENT-AFB4E0B9FDAAITX-INGREDIENT-4FB6C1E60B0D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.91718
Jx
1.6855
Jy
1.76939
Bic
0.76996
Cic
0.78325
Phi
4.07655
Sic
0.83336
Log D
1.743
Sc 0
26
Sc 1
29
Sc 2
46
Alog P
1.743
Chi 0
18.8006
Chi 1
12.3119
Chi 2
11.9081
In Ch I
InChI=1S/C20H24O6/c1-5-9(2)18(22)24-13-6-11(8-21)12-7-14-20(4,26-14)16(12)17-15(13)10(3)19(23)25-17/h5,13-17,21H,3,6-8H2,1-2,4H3/b9-5-/t13-,14-,15-,16+,17+,20-/m1/s1
Mol Wt
360.4060000000001
Pmi X
251.946
Cas Id
70469-59-9
Energy
111.9
Sc 3 C
15
Sc 3 P
66
Smiles
CC=C(C)C(=O)OC1CC(=C2CC3C(C2C4C1C(=C)C(=O)O4)(O3)C)CO
Zagreb
150
Chi 3 C
2.54949
Chi 3 P
10.7079
Chi V 0
15.281
Chi V 1
9.04539
Chi V 2
7.79955
Kappa 1
19.3222
Kappa 2
6.80529
Kappa 3
3.04132
Mol Log P
1.8322
Sc 3 Ch
1
Version
v1,v2
Alog P Mr
93.685
Chi 3 Ch
0.20412
Dipole X
3.02173
Dipole Y
3.57549
Dipole Z
-0.19555
Iac Mean
1.4041
In Ch Ikey
IWNYNBDVMJGLFZ-IUJWRRDJSA-N
Is Chiral
0
Ob Score
18.63818.6384588818.638459
Suppress
1
Tcm Name
秤杆草
Admet Bbb
-0.916
Chi V 3 C
1.46488
Chi V 3 P
6.35535
Es Sum D O
24.617
Es Sum T N
0
E Adj Equ
418.889
E Adj Mag
600.168
Hba Count
5
Hbd Count
1
Iac Total
70.2054
Jurs Rasa
0.70432
Jurs Rncg
0.17202
Jurs Rncs
6.11949
Jurs Rpcg
0.25592
Jurs Rpcs
2.41067
Jurs Rpsa
0.29567
Jurs Sasa
525.007
Jurs Tasa
369.777
Jurs Tpsa
155.231
Num Atoms
26
Num Bonds
29
Num Rings
4
Shadow Xy
95.786
Shadow Xz
51.1388
Shadow Yz
39.4255
Shadow Nu
2.43625
Tcm Name2
CHENG GAN CAO
V Adj Equ
285.467
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/3016.mol2
Reference
658
Chi V 3 Ch
0.11785
Dipole Mag
4.68543
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
9.955
Es Sum Ss O
17.289
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.7959
Kappa 2 Am
5.95587
Kappa 3 Am
2.58903
Num Hdonors
1
Num Chains
7
Num Rings3
1
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
1
Num Rings8
0
Es Count D O
2
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
3.907
Es Sum Dds N
0
Es Sum Ds Ch
1.685
Es Sum Dss C
1.911
Es Sum S Ch3
5.474
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-300.388
Jurs Dpsa 3
67.839
Jurs Fnsa 1
0.78607
Jurs Fnsa 2
-1.7912
Jurs Fnsa 3
-0.10782
Jurs Fpsa 1
0.21392
Jurs Fpsa 2
0.24136
Jurs Fpsa 3
0.02139
Jurs Pnsa 1
412.698
Jurs Pnsa 2
-940.389
Jurs Pnsa 3
-56.6059
Jurs Ppsa 1
112.31
Jurs Ppsa 3
11.2331
Jurs Wnsa 1
216.669
Jurs Wnsa 2
-493.711
Jurs Wnsa 3
-29.7185
Jurs Wpsa 1
58.9634
Jurs Wpsa 3
5.89744
Num Pi Bonds
0
Tcm Name En
Japanese Eupatorium
Admet Psa 2 D
82.207
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.994
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.535
Es Sum Sss Nh
0
Es Sum Ssss C
-0.388
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
1.743
Admet Ext Ppb
-1.85259
Drug Likeness
0.358
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
1
Es Count Dss C
6
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
6
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
3.54988
Shadow Xyfrac
0.64126
Shadow Xzfrac
0.64088
Shadow Yzfrac
0.64303
Strain Energy
21.19
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
360.157
Molecular Sasa
523.224
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9427
Shadow Ylength
10.7131
Shadow Zlength
5.72299
Admet Bbb Level
3
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1CC(=C2C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)(O3)C)CO
Molecular Savol
454.545
Molecule Weight
360.44
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.17004
Admet Solubility
-3.441
Canonical Smiles
CC=C(C)C(=O)OC1CC(=C2CC3C(C2C4C1C(=C)C(=O)O4)(O3)C)CO
Herb Alias Names
70469-59-9DTXSID70415122[(1S,2S,6R,7R,12R,14S)-9-(hydroxymethyl)-14-methyl-5-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradec-9-en-7-yl] (Z)-2-methylbut-2-enoateC09449CHEBI:4942DTXCID90365973Q27106577
Minimized Energy
90.71
Molecular Weight
360.160
Molecular Volume
295.32
Molecular Weight
360.4
Molecule Formula
C20H24O6
Num Macro Chains
0
Molecular Formula
C20H24O6
Molecular Formula
C20H24O6
Molecular Formula
C20H24O6
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
26
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4802.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
123.923
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.784
Admet Ext Hepatotoxic
-4.18811
Admet Unknown Alog P98
0
Molecular Surface Area
357.26
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
6
Molecular Polar Surface Area
85.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.236
Admet Ext Ppb Applicability#Md
11.8201
Fda Maximum Daily Dose (Fdamdd)
0.880
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.0166
Admet Ext Ppb Applicability#Mdpvalue
0.1386
Molecular Fractional Polar Surface Area
0.238
Admet Ext Hepatotoxic Applicability#Md
11.5221
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.021464
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001035
Quantitative Estimate Of Drug Likeness（Qed）
0.358