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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15164
- Core Entity Id
- 20020
- Source Entity Count
- 1
- Preferred Name
- Coprine
- Name En
- Pubchem Id
- 108079
- Smiles Canonical
- C1CC1(NC(=O)CCC(C(=O)O)N)O
- Molecular Formula
- C8H14N2O4
- Molecular Weight
- 202.2100
- Inchikey
- OEEZRBUCLFMTLD-YFKPBYRVSA-N
- Inchi
- InChI=1S/C8H14N2O4/c9-5(7(12)13)1-2-6(11)10-8(14)3-4-8/h5,14H,1-4,9H2,(H,10,11)(H,12,13)/t5-/m0/s1
- Isomeric Smiles
- C1CC1(NC(=O)CC[C@@H](C(=O)O)N)O
- Cas Id
- Ob Score
- Mol Logp
- -1.2229
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4170
- Polar Surface Area
- 112.6500
- Molecular Volume
- 160.5200
- Alogp
- -4.2990
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coprine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coprine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Coprine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Coprine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
coprine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-amino-5-[(1-hydroxycyclopropyl)amino]-5-oxopentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-amino-5-[(1-hydroxycyclopropyl)amino]-5-oxopentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5-amino-2-[(1-hydroxycyclopropyl)amino]-5-oxopentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5-amino-2-[(1-hydroxycyclopropyl)amino]-5-oxopentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-amino-4-[(1-hydroxycyclopropyl)carbamoyl]butanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-amino-5-[(1-hydroxycyclopropyl)amino]-5-oxopentanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
28L2R8DM94
Role
alias
Source
HERB_v2
Preferred
No
Name
28L2R8DM94
Role
alias
Source
itcmdb_public
Preferred
No
Name
58919-61-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
58919-61-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NAMAQ
Role
alias
Source
TCMBank
Preferred
No
Name
L-Glutamine, N-(1-hydroxycyclopropyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Glutamine, N-(1-hydroxycyclopropyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
L-coprine
Role
alias
Source
TCMBank
Preferred
No
Name
L-coprine
Role
alias
Source
HERB_v2
Preferred
No
Name
L-coprine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N(5)-(1-Hydroxycyclopropyl)-L-glutamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N(5)-(1-Hydroxycyclopropyl)-L-glutamine
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL320268
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL320268
Role
alias
Source
HERB_v2
Preferred
No
Name
n-(1-hydroxycyclopropyl)-l-glutamine
Role
alias
Source
HERB_v2
Preferred
No
Name
n-(1-hydroxycyclopropyl)-l-glutamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
鬼盖
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUI GAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coprinus Sporocarp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-2-amino-5-[(1-hydroxycyclopropyl)amino]-5-oxopentanoic acid(2S)-5-amino-2-[(1-hydroxycyclopropyl)amino]-5-oxopentanoic acid2-amino-4-[(1-hydroxycyclopropyl)carbamoyl]butanoic acid2-amino-5-[(1-hydroxycyclopropyl)amino]-5-oxopentanoic acid28L2R8DM9458919-61-2AC1NAMAQL-Glutamine, N-(1-hydroxycyclopropyl)-L-coprineN(5)-(1-Hydroxycyclopropyl)-L-glutamineSCHEMBL320268n-(1-hydroxycyclopropyl)-l-glutamine鬼盖GUI GAICoprinus Sporocarp
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021428
Npass
NPC241589
Tcmid
4030
Sym Map
SMIT14748
Pub Chem
108079
Tcmbank
TCMBANKIN010290TCMBANKIN052532
Etcm Ingredient
Coprine
Itcmdb Generated
ITX-INGREDIENT-9CB6D12E98A9ITX-INGREDIENT-84AFFAF3FEB2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.182
Jx
2.07298
Jy
2.20843
Bic
0.7955
Cic
0.62534
Phi
3.19828
Sic
0.83575
Log D
-4.204
Sc 0
14
Sc 1
14
Sc 2
20
Type
Other ingredients
Alog P
-4.299
Chi 0
10.7676
Chi 1
6.42813
Chi 2
6.4186
In Ch I
InChI=1S/C8H14N2O4/c9-5(7(12)13)1-2-6(11)10-8(14)3-4-8/h5,14H,1-4,9H2,(H,10,11)(H,12,13)/t5-/m0/s1
Mol Wt
202.21
Pmi X
32.0223
Energy
39.59
Sc 3 C
7
Sc 3 P
18
Smiles
C1CC1(NC(=O)CCC(C(=O)O)N)O
Zagreb
68
Chi 3 C
1.78448
Chi 3 P
3.94769
Chi V 0
7.69405
Chi V 1
4.44637
Chi V 2
3.56316
Kappa 1
12.0714
Kappa 2
4.67999
Kappa 3
4.88888
Mol Log P
-1.222899999999999
Sc 3 Ch
1
Version
v1,v2
Alog P Mr
41.362
Chi 3 Ch
0.25
Dipole X
0.27779
Dipole Y
1.26508
Dipole Z
1.5208
Iac Mean
1.68939
In Ch Ikey
OEEZRBUCLFMTLD-YFKPBYRVSA-N
Is Chiral
0
Suppress
0
Tcm Name
鬼盖
Chi V 3 C
0.63764
Chi V 3 P
1.8453
Es Sum D O
21.409
Es Sum T N
0
E Adj Equ
143.083
E Adj Mag
212.877
Hba Count
2
Hbd Count
2
Iac Total
47.303
Jurs Rasa
0.40082
Jurs Rncg
0.1985
Jurs Rncs
7.2741
Jurs Rpcg
0.37278
Jurs Rpcs
2.9712
Jurs Rpsa
0.59917
Jurs Sasa
382.027
Jurs Tasa
153.128
Jurs Tpsa
228.899
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
54.5582
Shadow Xz
43.4396
Shadow Yz
20.6843
Shadow Nu
2.66409
Tcm Name2
GUI GAI
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/1613.mol2
Reference
658
Chi V 3 Ch
0.25
Dipole Mag
1.99761
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
17.727
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.0968
Kappa 2 Am
4.03502
Kappa 3 Am
4.2006
Num Hdonors
4
Num Chains
5
Num Rings3
1
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
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
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.482
Es Sum S Ch3
0
Es Sum S Nh2
5.202
Es Sum S Nh3
0
Es Sum Ss Nh
2.392
Es Sum Sss N
0
Jurs Dpsa 1
-271.408
Jurs Dpsa 3
72.9607
Jurs Fnsa 1
0.85522
Jurs Fnsa 2
-1.60618
Jurs Fnsa 3
-0.17515
Jurs Fpsa 1
0.14477
Jurs Fpsa 2
0.10689
Jurs Fpsa 3
0.01583
Jurs Pnsa 1
326.717
Jurs Pnsa 2
-613.601
Jurs Pnsa 3
-66.9104
Jurs Ppsa 1
55.3095
Jurs Ppsa 3
6.05023
Jurs Wnsa 1
124.815
Jurs Wnsa 2
-234.412
Jurs Wnsa 3
-25.5616
Jurs Wpsa 1
21.1297
Jurs Wpsa 3
2.31135
Num Pi Bonds
0
Tcm Name En
Coprinus Sporocarp
Admet Psa 2 D
115.582
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.222
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.019
Es Sum Sss Nh
0
Es Sum Ssss C
-1.038
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
-1.82
Admet Ext Ppb
-12.4064
Drug Likeness
0.417
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
0
Es Count Dss C
2
Es Count S Ch3
0
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
3
Organic Count
14
Rad Of Gyration
3.30928
Shadow Xyfrac
0.66335
Shadow Xzfrac
0.68181
Shadow Yzfrac
0.67
Strain Energy
5.11
Es Count Ss Ch2
4
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
202.095
Molecular Sasa
364.53
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0282
Shadow Ylength
6.31294
Shadow Zlength
4.89027
Admet Bbb Level
4
Isomeric Smiles
C1CC1(NC(=O)CC[C@@H](C(=O)O)N)O
Molecular Savol
317.018
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.47032
Admet Solubility
0.892
Canonical Smiles
C1CC1(NC(=O)CCC(C(=O)O)N)O
Herb Alias Names
58919-61-2n-(1-hydroxycyclopropyl)-l-glutamineL-coprineN(5)-(1-Hydroxycyclopropyl)-L-glutamine(2S)-2-amino-5-[(1-hydroxycyclopropyl)amino]-5-oxopentanoic acid28L2R8DM94L-Glutamine, N-(1-hydroxycyclopropyl)-(2S)-5-amino-2-[(1-hydroxycyclopropyl)amino]-5-oxopentanoic acidSCHEMBL320268
Minimized Energy
34.48
Molecular Weight
202.100
Molecular Volume
160.52
Molecular Weight
202.21 g/mol
Molecule Formula
C8H14N2O4
Num Macro Chains
0
Molecular Formula
C8H14N2O4
Molecular Formula
C8H14N2O4
Molecular Formula
C8H14N2O4
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
208.952
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.656
Admet Ext Hepatotoxic
-8.75837
Admet Unknown Alog P98
0
Molecular Surface Area
209.03
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
112.65
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.573
Admet Ext Ppb Applicability#Md
11.8866
Fda Maximum Daily Dose (Fdamdd)
0.011
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.3992
Admet Ext Ppb Applicability#Mdpvalue
0.12095
Molecular Fractional Polar Surface Area
0.538
Admet Ext Hepatotoxic Applicability#Md
9.24608
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.337791
Quantitative Estimate Of Drug Likeness（Qed）
0.417