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Herb: 2Ingredient: 1Target: 2Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10377
- Core Entity Id
- 14696
- Source Entity Count
- 1
- Preferred Name
- Alpha-keto-delta-guanidino-valeric acid
- Name En
- Pubchem Id
- 558
- Smiles Canonical
- N=C(N)NCCCC(=O)C(=O)O
- Molecular Formula
- C6H11N3O3
- Molecular Weight
- 173.1720
- Inchikey
- ARBHXJXXVVHMET-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)
- Isomeric Smiles
- C(CC(=O)C(=O)O)CN=C(N)N
- Cas Id
- Ob Score
- Mol Logp
- -1.3063
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2060
- Polar Surface Area
- 116.2700
- Molecular Volume
- 135.1400
- Alogp
- -0.8550
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-keto-delta-guanidino-valeric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-keto-delta-guanidino-valeric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-Keto-delta-guanidino-valeric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
alpha-Keto-delta-guanidino-valeric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
蟋蟀
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI SHUAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Cricket
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-Oxo-5-guanidinopentanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Oxo-5-guanidinopentanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Oxo-5-guanidinovaleric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Oxo-5-guanidinovaleric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-oxoarginine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-oxoarginine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3715-10-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
3715-10-4
Role
alias
Source
HERB_v2
Preferred
No
Name
5-(DIAMINOMETHYLIDENEAMINO)-2-OXO-PENTANOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(diaminomethylidene)amino]-2-oxopentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-carbamimidamido-2-oxopentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-carbamimidamido-2-oxopentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-guanidino-2-oxopentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5-guanidino-2-oxopentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Keto-delta-guanidinovaleric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Keto-delta-guanidinovaleric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
α-keto-δ-guanidino-valericacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
蟋蟀XI SHUAIChinese Cricket2-Oxo-5-guanidinopentanoate2-Oxo-5-guanidinovaleric acid2-oxoarginine3715-10-45-(DIAMINOMETHYLIDENEAMINO)-2-OXO-PENTANOIC ACID5-[(diaminomethylidene)amino]-2-oxopentanoic acid5-carbamimidamido-2-oxopentanoic acid5-guanidino-2-oxopentanoic acidalpha-Keto-delta-guanidinovaleric acidα-keto-δ-guanidino-valericacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015572
Npass
NPC296427
Tcmid
1219631400
Pub Chem
558
Tcmbank
TCMBANKIN015654TCMBANKIN057956
Etcm Ingredient
alpha-Keto-delta-guanidino-valeric acid
Itcmdb Generated
ITX-INGREDIENT-344999451374ITX-INGREDIENT-37F3C61E1EC0
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.68872
Jx
3.2002
Jy
3.43458
Bic
0.70619
Cic
0.89624
Phi
4.62488
Sic
0.75
Log D
-2.432
Sc 0
12
Sc 1
11
Sc 2
13
Alog P
-0.855
Chi 0
9.56047
Chi 1
5.53658
Chi 2
4.8996
In Ch I
InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)
Mol Wt
173.172
Pmi X
21.2732
Energy
3.04
Sc 3 C
3
Sc 3 P
11
Smiles
N([H])([H])C(=N[H])N([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C(=O)O[H]
Zagreb
48
Chi 3 C
0.97728
Chi 3 P
2.82901
Chi V 0
6.46238
Chi V 1
3.37763
Chi V 2
2.17233
Kappa 1
12
Kappa 2
6.50887
Kappa 3
7.43801
Mol Log P
-1.306299999999998
Sc 3 Ch
0
Alog P Mr
40.981
Chi 3 Ch
0
Dipole X
8.12873
Dipole Y
-0.52812
Dipole Z
0.00131
Iac Mean
1.78124
In Ch Ikey
ARBHXJXXVVHMET-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
蟋蟀
Chi V 3 C
0.18998
Chi V 3 P
1.1346
Es Sum D O
20.465
Es Sum T N
0
E Adj Equ
90.8347
E Adj Mag
122.211
Hba Count
2
Hbd Count
2
Iac Total
40.9686
Jurs Rasa
0.22987
Jurs Rncg
0.18873
Jurs Rncs
9.34274
Jurs Rpcg
0.4565
Jurs Rpcs
4.52061
Jurs Rpsa
0.77012
Jurs Sasa
351.985
Jurs Tasa
80.9113
Jurs Tpsa
271.073
Num Atoms
12
Num Bonds
11
Num Rings
0
Shadow Xy
50.9019
Shadow Xz
35.8421
Shadow Yz
15.6659
Shadow Nu
3.77788
Tcm Name2
XI SHUAI
V Adj Equ
88.8118
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/4697.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
8.14587
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
6.73
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.153
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.57
Kappa 2 Am
5.25057
Kappa 3 Am
6.07062
Num Hdonors
3
Num Chains
4
Num Rings3
0
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
-2.421
Es Sum S Ch3
0
Es Sum S Nh2
4.94
Es Sum S Nh3
0
Es Sum Ss Nh
2.455
Es Sum Sss N
0
Jurs Dpsa 1
-200.789
Jurs Dpsa 3
79.7815
Jurs Fnsa 1
0.78522
Jurs Fnsa 2
-1.3544
Jurs Fnsa 3
-0.20672
Jurs Fpsa 1
0.21477
Jurs Fpsa 2
0.15353
Jurs Fpsa 3
0.01994
Jurs Pnsa 1
276.387
Jurs Pnsa 2
-476.728
Jurs Pnsa 3
-72.7609
Jurs Ppsa 1
75.5977
Jurs Ppsa 3
7.02064
Jurs Wnsa 1
97.284
Jurs Wnsa 2
-167.801
Jurs Wnsa 3
-25.6107
Jurs Wpsa 1
26.6092
Jurs Wpsa 3
2.47116
Num Pi Bonds
0
Tcm Name En
Chinese Cricket
Admet Psa 2 D
117.855
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
1
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.675
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
-0.855
Admet Ext Ppb
-9.12509
Drug Likeness
0.206
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
3
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
3
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
0
Organic Count
12
Rad Of Gyration
2.53728
Shadow Xyfrac
0.64119
Shadow Xzfrac
0.82051
Shadow Yzfrac
0.74551
Strain Energy
3.88
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
173.08
Molecular Sasa
353.161
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.8463
Shadow Ylength
6.1797
Shadow Zlength
3.40039
Admet Bbb Level
4
Isomeric Smiles
C(CC(=O)C(=O)O)CN=C(N)N
Molecular Savol
309.667
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.25341
Admet Solubility
0.34
Canonical Smiles
C(CC(=O)C(=O)O)CN=C(N)N
Herb Alias Names
2-oxoarginine3715-10-45-carbamimidamido-2-oxopentanoic acidalpha-Keto-delta-guanidinovaleric acid5-guanidino-2-oxopentanoic acid5-(DIAMINOMETHYLIDENEAMINO)-2-OXO-PENTANOIC ACID5-(diaminomethylideneamino)-2-oxopentanoic acid2-Oxo-5-guanidinovaleric acid5-[(diaminomethylidene)amino]-2-oxopentanoic acid2-Oxo-5-guanidinopentanoate
Minimized Energy
-0.84
Molecular Weight
173.080
Molecular Volume
135.14
Molecular Weight
173.17
Num Macro Chains
0
Molecular Formula
C6H11N3O3
Molecular Formula
C6H11N3O3
Molecular Formula
C6H11N3O3
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
6
Molecular Polar Sasa
222.351
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.25
Admet Ext Hepatotoxic
-10.3107
Admet Unknown Alog P98
0
Molecular Surface Area
195.63
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
116.27
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.629
Admet Ext Ppb Applicability#Md
12.6808
Fda Maximum Daily Dose (Fdamdd)
0.009
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.5127
Admet Ext Ppb Applicability#Mdpvalue
0.015734
Molecular Fractional Polar Surface Area
0.594
Admet Ext Hepatotoxic Applicability#Md
9.06634
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000945
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.423797
Quantitative Estimate Of Drug Likeness（Qed）
0.182