ITCMDBv1
IngredientID 18638

Eserine

C15H21N3O2

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Trial: 4Herb: 5Ingredient: 1Meta-analysis: 1Reference: 1Target: 12Links: 23
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18638
Core Entity Id
23894
Source Entity Count
1
Preferred Name
Eserine
Name En
Pubchem Id
5983
Smiles Canonical
CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C
Molecular Formula
C15H21N3O2
Molecular Weight
275.3520
Inchikey
PIJVFDBKTWXHHD-HIFRSBDPSA-N
Inchi
InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
Isomeric Smiles
C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C
Cas Id
Ob Score
Mol Logp
1.7739
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.8480
Polar Surface Area
44.8100
Molecular Volume
231.1800
Alogp
2.3500

Names

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

Name
Physostigmine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Eserine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eserine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Eserine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eserine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Physostigmine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Physostigmine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Physostigmine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Physostigmine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
毒扁豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
波希鼠李;虎杖;掌叶大黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BO XI SHU LI;HU ZHANG;ZHANG YE DA HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
DU BIAN DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cascara Buckthorn;Japanese Fleeceflower ;Sorrel Rhubarb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Deadly Calabarbean
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-physostigmine
Role
alias
Source
itcmdb_public
Preferred
No
Name
57-47-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
57-47-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Antilirium
Role
alias
Source
itcmdb_public
Preferred
No
Name
Antilirium
Role
alias
Source
HERB_v2
Preferred
No
Name
CCG-101031
Role
alias
Source
SymMap_v2
Preferred
No
Name
CPD000449286
Role
alias
Source
SymMap_v2
Preferred
No
Name
Calabarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calabarine
Role
alias
Source
HERB_v2
Preferred
No
Name
Eserine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eserine
Role
alias
Source
HERB_v2
Preferred
No
Name
Esromiotin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Esromiotin
Role
alias
Source
HERB_v2
Preferred
No
Name
Ezerin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ezerin
Role
alias
Source
HERB_v2
Preferred
No
Name
Fysostigmin
Role
alias
Source
HERB_v2
Preferred
No
Name
Fysostigmin
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2051B14
Role
alias
Source
SymMap_v2
Preferred
No
Name
HMS2232P24
Role
alias
Source
SymMap_v2
Preferred
No
Name
HMS3371P06
Role
alias
Source
SymMap_v2
Preferred
No
Name
HMS3393B14
Role
alias
Source
SymMap_v2
Preferred
No
Name
MLS000758201
Role
alias
Source
SymMap_v2
Preferred
No
Name
MLS001424124
Role
alias
Source
SymMap_v2
Preferred
No
Name
NC00281
Role
alias
Source
SymMap_v2
Preferred
No
Name
Physostigmine hemisulfate
Role
alias
Source
SymMap_v2
Preferred
No
Name
Physostol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Physostol
Role
alias
Source
HERB_v2
Preferred
No
Name
SAM001246992
Role
alias
Source
SymMap_v2
Preferred
No
Name
SMR000449286
Role
alias
Source
SymMap_v2
Preferred
No
Name
physostigmine
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Physostigmine毒扁豆波希鼠李;虎杖;掌叶大黄BO XI SHU LI;HU ZHANG;ZHANG YE DA HUANGDU BIAN DOUCascara Buckthorn;Japanese Fleeceflower ;Sorrel RhubarbDeadly Calabarbean(-)-physostigmine57-47-6AntiliriumCCG-101031CPD000449286CalabarineEsromiotinEzerinFysostigminHMS2051B14HMS2232P24HMS3371P06HMS3393B14MLS000758201MLS001424124NC00281Physostigmine hemisulfatePhysostolSAM001246992SMR000449286

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN025806HBIN039772
Npass
NPC284796NPC72168
Tcmid
318037380
Sym Map
SMIT19436
Tcm Id
177323649
Pub Chem
5983
Tcmbank
TCMBANKIN004237TCMBANKIN056953TCMBANKIN060133
Etcm Ingredient
Eserine
Itcmdb Generated
ITX-INGREDIENT-A6F8B8D015FBITX-INGREDIENT-CB50B8D575EFITX-INGREDIENT-FD11A5112C67

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.12192
Jx
1.93103
Jy
2.02581
Bic
0.87692
Cic
0.19999
Phi
2.98946
Sic
0.95372
Log D
1.641
Sc 0
20
Sc 1
22
Sc 2
34
Type
Other ingredients
Alog P
2.35
Chi 0
14.4912
Chi 1
9.46938
Chi 2
9.10522
In Ch I
InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
Mol Wt
275.352
Pmi X
93.8438
Energy
75.02
Sc 3 C
11
Sc 3 P
49
Smiles
CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)Cc1(OC(N([H])C([H])([H])[H])=O)c([H])c([C@](C([H])([H])[H])(C([H])([H])C([H])([H])N2C([H])([H])[H])[C@@]2([H])N3C([H])([H])[H])c3c([H])c1[H]
Zagreb
112
Chi 3 C
1.96387
Chi 3 P
8.04671
Chi V 0
12.4345
Chi V 1
6.94329
Chi V 2
5.95112
Kappa 1
14.9174
Kappa 2
5.32525
Kappa 3
2.29404
Mol Log P
1.7739
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
78.396
Chi 3 Ch
0
Dipole X
5.58286
Dipole Y
0.95168
Dipole Z
0.24175
Iac Mean
1.51372
In Ch Ikey
PIJVFDBKTWXHHD-HIFRSBDPSA-N
Is Chiral
0
Suppress
0
Tcm Name
毒扁豆波希鼠李;虎杖;掌叶大黄
Admet Bbb
-0.152
Chi V 3 C
1.24313
Chi V 3 P
4.71605
Es Sum D O
11.353
Es Sum T N
0
E Adj Equ
283.399
E Adj Mag
413.947
Hba Count
2
Hbd Count
1
Iac Total
62.0627
Jurs Rasa
0.82485
Jurs Rncg
0.18807
Jurs Rncs
4.27801
Jurs Rpcg
0.62608
Jurs Rpcs
6.65352
Jurs Rpsa
0.17514
Jurs Sasa
451.513
Jurs Tasa
372.433
Jurs Tpsa
79.0801
Num Atoms
20
Num Bonds
22
Num Rings
3
Shadow Xy
74.7822
Shadow Xz
50.5688
Shadow Yz
29.6975
Shadow Nu
2.6498
Tcm Name2
BO XI SHU LI;HU ZHANG;ZHANG YE DA HUANGDU BIAN DOU
V Adj Equ
199.966
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/6834.mol2/TCM_database/2007_3d_all/07381.mol2
Reference
658658, 2563, 4217, 4241, 5216, 5505, 5507
Chi V 3 Ch
0
Dipole Mag
5.66855
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
0
Es Sum Ss O
5.262
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.3957
Kappa 2 Am
4.46331
Kappa 3 Am
1.8462
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.916
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.108
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.43
Es Sum S Ch3
8.162
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.473
Es Sum Sss N
4.713
Jurs Dpsa 1
-187.284
Jurs Dpsa 3
30.2689
Jurs Fnsa 1
0.70739
Jurs Fnsa 2
-1.10544
Jurs Fnsa 3
-0.05485
Jurs Fpsa 1
0.2926
Jurs Fpsa 2
0.16612
Jurs Fpsa 3
0.01219
Jurs Pnsa 1
319.399
Jurs Pnsa 2
-499.118
Jurs Pnsa 3
-24.7634
Jurs Ppsa 1
132.115
Jurs Ppsa 3
5.50552
Jurs Wnsa 1
144.213
Jurs Wnsa 2
-225.358
Jurs Wnsa 3
-11.181
Jurs Wpsa 1
59.6516
Jurs Wpsa 3
2.48582
Num Pi Bonds
0
Tcm Name En
Cascara Buckthorn;Japanese Fleeceflower ;Sorrel Rhubarb Deadly Calabarbean
Admet Psa 2 D
45.746
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
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.208
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.382
Es Sum Sss Nh
0
Es Sum Ssss C
0.098
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
2.35
Admet Ext Ppb
-8.04255
Drug Likeness
0.848
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
4
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
2
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
14
Organic Count
20
Rad Of Gyration
2.48265
Shadow Xyfrac
0.63111
Shadow Xzfrac
0.64187
Shadow Yzfrac
0.66411
Strain Energy
27.55
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
275.163
Molecular Sasa
458.37
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.4484
Shadow Ylength
8.20101
Shadow Zlength
5.45265
Admet Bbb Level
2
Isomeric Smiles
C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C
Molecular Savol
397.274
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.93178
Admet Solubility
-3.847
Canonical Smiles
CC12CCN(C1N(C3=C2C=C(C=C3)OC(=O)NC)C)C
Herb Alias Names
physostigmine57-47-6AntiliriumPhysostolEsromiotin(-)-physostigmineEzerinCalabarineFysostigmin
Minimized Energy
47.47
Molecular Weight
275.160
Molecular Volume
231.18
Molecular Weight
275.346275.35 g/mol
Num Macro Chains
0
Molecular Formula
C15H21N3O2
Molecular Formula
C15H21N3O2
Molecular Formula
C15H21N3O2
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
54.8588
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.788
Admet Ext Hepatotoxic
-2.55698
Admet Unknown Alog P98
0
Molecular Surface Area
304.84
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
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
44.81
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.119
Admet Ext Ppb Applicability#Md
15.1527
Fda Maximum Daily Dose (Fdamdd)
0.926
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.9441
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.146
Admet Ext Hepatotoxic Applicability#Md
13.3753
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00003
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.848