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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18992
- Core Entity Id
- 24288
- Source Entity Count
- 1
- Preferred Name
- Europine
- Name En
- Pubchem Id
- 134715015
- Smiles Canonical
- CC(C(C(=O)OCC1=CCN2C1C(CC2)O)(C(C)(C)O)O)OC
- Molecular Formula
- C16H27NO6
- Molecular Weight
- 329.3930
- Inchikey
- ZNEMYFCJOCCUJN-VFFTVRQLSA-N
- Inchi
- InChI=1S/C16H27NO6/c1-10(22-4)16(21,15(2,3)20)14(19)23-9-11-5-7-17-8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3/t10-,12-,13+,16-/m0/s1
- Isomeric Smiles
- C[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)(C(C)(C)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- -0.5583
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4440
- Polar Surface Area
- 99.4600
- Molecular Volume
- 285.3700
- Alogp
- -0.5440
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Europine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Europine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
europine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-EUROPINE
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-EUROPINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
570-19-4
Role
alias
Source
HERB_v2
Preferred
No
Name
570-19-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
6SLT0DSJ22
Role
alias
Source
itcmdb_public
Preferred
No
Name
6SLT0DSJ22
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Lasiocarpylheliotridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Lasiocarpylheliotridine
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4943
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4943
Role
alias
Source
itcmdb_public
Preferred
No
Name
Europin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Europin
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 89939
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 89939
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-6SLT0DSJ22
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-6SLT0DSJ22
Role
alias
Source
HERB_v2
Preferred
No
Name
[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
欧洲天芥菜; 圆叶天芥菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
OU ZHOU TIAN JIE CAI; YUAN YE TIAN JIE CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HeIiotrope ; Roundleaf Heliotrope*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
C16H27NO6
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-EUROPINE570-19-46SLT0DSJ229-LasiocarpylheliotridineCHEBI:4943EuropinNSC 89939UNII-6SLT0DSJ22[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate欧洲天芥菜; 圆叶天芥菜OU ZHOU TIAN JIE CAI; YUAN YE TIAN JIE CAIHeIiotrope ; Roundleaf Heliotrope*C16H27NO6
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026240
Tcmid
7635
Pub Chem
1347150155462451
Tcmbank
TCMBANKIN008775TCMBANKIN055958
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.91486
Jx
1.95527
Jy
2.08925
Bic
0.83287
Cic
0.60869
Phi
5.2974
Sic
0.86543
Log D
-0.664
Sc 0
23
Sc 1
24
Sc 2
37
Alog P
-0.544
Chi 0
17.4138
Chi 1
10.6242
Chi 2
10.5499
In Ch I
InChI=1S/C16H27NO6/c1-10(22-4)16(21,15(2,3)20)14(19)23-9-11-5-7-17-8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3/t10-,12-,13+,16-/m0/s1
Mol Wt
329.393
Pmi X
138.945
Energy
53.01
Sc 3 C
14
Sc 3 P
50
Smiles
CC(C(C(=O)OCC1=CCN2C1C(CC2)O)(C(C)(C)O)O)OC
Zagreb
122
Chi 3 C
2.87707
Chi 3 P
8.89307
Chi V 0
14.1514
Chi V 1
7.8837
Chi V 2
6.85429
Kappa 1
19.3264
Kappa 2
7.08692
Kappa 3
3.51999
Mol Log P
-0.5582999999999994
Sc 3 Ch
0
Alog P Mr
84.297
Chi 3 Ch
0
Dipole X
3.6165
Dipole Y
-2.47659
Dipole Z
-1.62601
Iac Mean
1.48602
In Ch Ikey
ZNEMYFCJOCCUJN-VFFTVRQLSA-N
Is Chiral
0
Tcm Name
欧洲天芥菜; 圆叶天芥菜
Admet Bbb
-1.92
Chi V 3 C
1.54079
Chi V 3 P
4.99356
Es Sum D O
12.426
Es Sum T N
0
E Adj Equ
318.662
E Adj Mag
459.5
Hba Count
3
Hbd Count
1
Iac Total
74.3011
Jurs Rasa
0.71775
Jurs Rncg
0.1504
Jurs Rncs
6.38168
Jurs Rpcg
0.30914
Jurs Rpcs
0.52267
Jurs Rpsa
0.28224
Jurs Sasa
507.447
Jurs Tasa
364.222
Jurs Tpsa
143.225
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
84.26
Shadow Xz
56.1576
Shadow Yz
37.98
Shadow Nu
2.15566
Tcm Name2
OU ZHOU TIAN JIE CAI; YUAN YE TIAN JIE CAI
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/3017.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.67509
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
30.886
Es Sum Ss O
10.309
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.5078
Kappa 2 Am
6.58317
Kappa 3 Am
3.21784
Num Hdonors
3
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
2
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
0
Es Sum Dds N
0
Es Sum Ds Ch
1.933
Es Sum Dss C
-0.114
Es Sum S Ch3
5.513
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.118
Jurs Dpsa 1
-137.912
Jurs Dpsa 3
63.0788
Jurs Fnsa 1
0.63588
Jurs Fnsa 2
-1.65324
Jurs Fnsa 3
-0.11133
Jurs Fpsa 1
0.36411
Jurs Fpsa 2
0.35232
Jurs Fpsa 3
0.01298
Jurs Pnsa 1
322.679
Jurs Pnsa 2
-838.931
Jurs Pnsa 3
-56.4921
Jurs Ppsa 1
184.768
Jurs Ppsa 3
6.58671
Jurs Wnsa 1
163.743
Jurs Wnsa 2
-425.713
Jurs Wnsa 3
-28.6667
Jurs Wpsa 1
93.7597
Jurs Wpsa 3
3.3424
Num Pi Bonds
0
Tcm Name En
HeIiotrope ; Roundleaf Heliotrope*
Admet Psa 2 D
100.959
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
3
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.211
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.535
Es Sum Sss Nh
0
Es Sum Ssss C
-3.92
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
3
Admet Alog P98
-0.544
Admet Ext Ppb
-7.32266
Drug Likeness
0.444
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
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
4
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
7
Num Fragments
1
Num Hydrogens
27
Num Ring Bonds
9
Organic Count
23
Rad Of Gyration
3.07768
Shadow Xyfrac
0.69056
Shadow Xzfrac
0.58905
Shadow Yzfrac
0.67099
Strain Energy
7.37
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
329.184
Molecular Sasa
510.936
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3356
Shadow Ylength
8.51131
Shadow Zlength
6.65023
Admet Bbb Level
3
Isomeric Smiles
C[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)(C(C)(C)O)O)OC
Molecular Savol
438.859
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.0331
Admet Solubility
-0.342
Canonical Smiles
CC(C(C(=O)OCC1=CCN2C1C(CC2)O)(C(C)(C)O)O)OC
Herb Alias Names
570-19-46SLT0DSJ229-LasiocarpylheliotridineNSC 89939(+)-EUROPINEUNII-6SLT0DSJ22EuropinCHEBI:4943[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
Minimized Energy
45.64
Molecular Volume
285.37
Molecular Weight
329.39 g/mol
Num Macro Chains
0
Molecular Formula
C16H27NO6
Molecular Formula
C16H27NO6
Num Rotatable Bonds
6
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
23
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
7
Molecular Polar Sasa
157.182
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.002
Admet Ext Hepatotoxic
4.0676
Admet Unknown Alog P98
0
Molecular Surface Area
363.76
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
99.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.307
Admet Ext Ppb Applicability#Md
14.4374
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.1924
Admet Ext Ppb Applicability#Mdpvalue
0.000013
Molecular Fractional Polar Surface Area
0.273
Admet Ext Hepatotoxic Applicability#Md
10.7459
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.013472