ITCMDBv1
IngredientID 18913

Eupatundin

C20H24O7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18913
Core Entity Id
24201
Source Entity Count
1
Preferred Name
Eupatundin
Name En
Pubchem Id
5281464
Smiles Canonical
CC=C(C)C(=O)OC1CC(=C)C2C(C3C(C2(C4C1C(=C)C(=O)O4)O)(O3)C)O
Molecular Formula
C20H24O7
Molecular Weight
376.4050
Inchikey
NFHWFFQENCGSQZ-VAGPNBDPSA-N
Inchi
InChI=1S/C20H24O7/c1-6-8(2)17(22)25-11-7-9(3)13-14(21)16-19(5,27-16)20(13,24)15-12(11)10(4)18(23)26-15/h6,11-16,21,24H,3-4,7H2,1-2,5H3/b8-6-/t11-,12-,13-,14+,15+,16-,19-,20-/m1/s1
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1CC(=C)[C@@H]2[C@@H]([C@@H]3[C@]([C@@]2([C@@H]4[C@@H]1C(=C)C(=O)O4)O)(O3)C)O
Cas Id
Ob Score
Mol Logp
0.8014
Num H Donors
2
Num H Acceptors
7
Num Rotatable Bonds
2
Drug Likeness
0.3180
Polar Surface Area
105.5900
Molecular Volume
310.7500
Alogp
1.0500

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Eupatundin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eupatundin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
eupatundin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
20071-53-8
Role
alias
Source
HERB_v2
Preferred
No
Name
20071-53-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09448
Role
alias
Source
HERB_v2
Preferred
No
Name
C09448
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4939
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4939
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL400347
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL400347
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10415121
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10415121
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002706562
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002706562
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC114566
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC114566
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2S,6R,7R,10R,11S,12R,14R)-1,11-dihydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2S,6R,7R,10R,11S,12R,14R)-1,11-dihydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
圆叶泽兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN YE ZE LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Roundleaf Eupatorium*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

20071-53-8C09448CHEBI:4939CHEMBL400347DTXSID10415121MLS002706562NSC114566[(1R,2S,6R,7R,10R,11S,12R,14R)-1,11-dihydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (Z)-2-methylbut-2-enoate圆叶泽兰YUAN YE ZE LANRoundleaf Eupatorium*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN026161
Npass
NPC54737
Tcmid
7594
Tcm Id
226184426
Pub Chem
5281464
Tcmbank
TCMBANKIN010615TCMBANKIN052894
Itcmdb Generated
ITX-INGREDIENT-6E06F787DBBB

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.76396
Jx
1.71366
Jy
1.80678
Bic
0.73381
Cic
0.99092
Phi
3.93892
Sic
0.79159
Log D
1.05
Sc 0
27
Sc 1
30
Sc 2
50
Alog P
1.05
Chi 0
19.8864
Chi 1
12.5734
Chi 2
12.7232
In Ch I
InChI=1S/C20H24O7/c1-6-8(2)17(22)25-11-7-9(3)13-14(21)16-19(5,27-16)20(13,24)15-12(11)10(4)18(23)26-15/h6,11-16,21,24H,3-4,7H2,1-2,5H3/b8-6-/t11-,12-,13-,14+,15+,16-,19-,20-/m1/s1
Mol Wt
376.4050000000001
Pmi X
261.09
Energy
121.17
Sc 3 C
19
Sc 3 P
75
Smiles
CC=C(C)C(=O)OC1CC(=C)C2C(C3C(C2(C4C1C(=C)C(=O)O4)O)(O3)C)O
Zagreb
160
Chi 3 C
3.10338
Chi 3 P
11.7093
Chi V 0
15.5984
Chi V 1
9.07117
Chi V 2
8.09386
Kappa 1
20.28
Kappa 2
6.5
Kappa 3
2.6624
Mol Log P
0.8013999999999997
Sc 3 Ch
1
Alog P Mr
93.532
Chi 3 Ch
0.20412
Dipole X
-0.45444
Dipole Y
4.61058
Dipole Z
1.61263
Iac Mean
1.43459
In Ch Ikey
NFHWFFQENCGSQZ-VAGPNBDPSA-N
Is Chiral
0
Tcm Name
圆叶泽兰
Admet Bbb
-1.46
Chi V 3 C
1.68214
Chi V 3 P
6.63631
Es Sum D O
24.634
Es Sum T N
0
E Adj Equ
452.932
E Adj Mag
664.386
Hba Count
5
Hbd Count
1
Iac Total
73.1645
Jurs Rasa
0.65264
Jurs Rncg
0.14344
Jurs Rncs
6.02506
Jurs Rpcg
0.21116
Jurs Rpcs
1.88708
Jurs Rpsa
0.34735
Jurs Sasa
537.346
Jurs Tasa
350.696
Jurs Tpsa
186.65
Num Atoms
27
Num Bonds
30
Num Rings
4
Shadow Xy
92.543
Shadow Xz
57.4387
Shadow Yz
45.9181
Shadow Nu
1.86161
Tcm Name2
YUAN YE ZE LAN
V Adj Equ
299.071
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/3010.mol2
Reference
661
Chi V 3 Ch
0.11785
Dipole Mag
4.90556
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
22.379
Es Sum Ss O
16.765
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.7108
Kappa 2 Am
5.68395
Kappa 3 Am
2.26309
Num Hdonors
2
Num Chains
9
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
7.85
Es Sum Dds N
0
Es Sum Ds Ch
1.631
Es Sum Dss C
-0.062
Es Sum S Ch3
5.045
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-385.668
Jurs Dpsa 3
81.7557
Jurs Fnsa 1
0.85886
Jurs Fnsa 2
-2.33223
Jurs Fnsa 3
-0.13486
Jurs Fpsa 1
0.14113
Jurs Fpsa 2
0.19304
Jurs Fpsa 3
0.01729
Jurs Pnsa 1
461.507
Jurs Pnsa 2
-1253.21
Jurs Pnsa 3
-72.4644
Jurs Ppsa 1
75.8392
Jurs Ppsa 3
9.29136
Jurs Wnsa 1
247.989
Jurs Wnsa 2
-673.41
Jurs Wnsa 3
-38.9384
Jurs Wpsa 1
40.7519
Jurs Wpsa 3
4.99267
Num Pi Bonds
0
Tcm Name En
Roundleaf Eupatorium*
Admet Psa 2 D
103.022
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.186
Es Sum Ss Nh2
0
Es Sum Sss Ch
-4.86
Es Sum Sss Nh
0
Es Sum Ssss C
-2.74
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
2
Admet Alog P98
1.05
Admet Ext Ppb
-1.4226
Drug Likeness
0.318
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
2
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
5
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
7
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
17
Organic Count
27
Rad Of Gyration
3.47318
Shadow Xyfrac
0.60766
Shadow Xzfrac
0.57265
Shadow Yzfrac
0.56129
Strain Energy
25.62
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
376.152
Molecular Sasa
513.389
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.6646
Shadow Ylength
11.1451
Shadow Zlength
7.34023
Admet Bbb Level
3
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1CC(=C)[C@@H]2[C@@H]([C@@H]3[C@]([C@@]2([C@@H]4[C@@H]1C(=C)C(=O)O4)O)(O3)C)O
Molecular Savol
447.262
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.83235
Admet Solubility
-2.896
Canonical Smiles
CC=C(C)C(=O)OC1CC(=C)C2C(C3C(C2(C4C1C(=C)C(=O)O4)O)(O3)C)O
Herb Alias Names
20071-53-8CHEBI:4939NSC114566NSC 114566[(1R,2S,6R,7R,10R,11S,12R,14R)-1,11-dihydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (Z)-2-methylbut-2-enoateC09448MLS002706562CHEMBL400347DTXSID10415121
Minimized Energy
95.55
Molecular Volume
310.75
Molecular Weight
376.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H24O7
Molecular Formula
C20H24O7
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
27
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
159.425
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.909
Admet Ext Hepatotoxic
-2.33383
Admet Unknown Alog P98
0
Molecular Surface Area
368.8
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
7
Molecular Polar Surface Area
105.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.31
Admet Ext Ppb Applicability#Md
12.1609
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.2612
Admet Ext Ppb Applicability#Mdpvalue
0.065145
Molecular Fractional Polar Surface Area
0.286
Admet Ext Hepatotoxic Applicability#Md
11.0447
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.013467
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00537