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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9776
- Core Entity Id
- 14034
- Source Entity Count
- 1
- Preferred Name
- Agaritine
- Name En
- Pubchem Id
- 439517
- Smiles Canonical
- C1=CC(=CC=C1CO)NNC(=O)CCC(C(=O)O)N
- Molecular Formula
- C12H17N3O4
- Molecular Weight
- 267.2850
- Inchikey
- SRSPQXBFDCGXIZ-JTQLQIEISA-N
- Inchi
- InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1
- Isomeric Smiles
- C1=CC(=CC=C1CO)NNC(=O)CC[C@@H](C(=O)O)N
- Cas Id
- Ob Score
- Mol Logp
- -0.1859
- Num H Donors
- 5
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4360
- Polar Surface Area
- 124.6800
- Molecular Volume
- 205.7900
- Alogp
- -2.8860
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Agaritine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Agaritine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Agaritine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
agaritine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-amino-5-[2-[4-(hydroxymethyl)phenyl]hydrazinyl]-5-oxopentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-amino-5-[2-[4-(hydroxymethyl)phenyl]hydrazinyl]-5-oxopentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[4-(hydroxymethyl)phenyl]-L-glutamohydrazide
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[4-(hydroxymethyl)phenyl]-L-glutamohydrazide
Role
alias
Source
HERB_v2
Preferred
No
Name
2757-90-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2757-90-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 4202
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 4202
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Glutamic acid, 5-(2-(4-(hydroxymethyl)phenyl)hydrazide)
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Glutamic acid, 5-(2-(4-(hydroxymethyl)phenyl)hydrazide)
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI-C08899
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI-C08899
Role
alias
Source
itcmdb_public
Preferred
No
Name
UX8Y7QVP8M
Role
alias
Source
itcmdb_public
Preferred
No
Name
UX8Y7QVP8M
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-N-[gamma-l(+)-Glutamyl]-4-hydroxymethylphenylhydrazine
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-N-[gamma-l(+)-Glutamyl]-4-hydroxymethylphenylhydrazine
Role
alias
Source
itcmdb_public
Preferred
No
Name
双孢蘑菇; 蘑菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHUANG BAO MO GU; MO GU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bispore Mushroom*; Mushroom
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-2-amino-5-[2-[4-(hydroxymethyl)phenyl]hydrazinyl]-5-oxopentanoic acid2-[4-(hydroxymethyl)phenyl]-L-glutamohydrazide2757-90-6HSDB 4202L-Glutamic acid, 5-(2-(4-(hydroxymethyl)phenyl)hydrazide)NCI-C08899UX8Y7QVP8Mbeta-N-[gamma-l(+)-Glutamyl]-4-hydroxymethylphenylhydrazine双孢蘑菇; 蘑菇SHUANG BAO MO GU; MO GUBispore Mushroom*; Mushroom
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014819
Tcmid
701
Pub Chem
439517
Tcmbank
TCMBANKIN003844TCMBANKIN051657
Etcm Ingredient
Agaritine
Itcmdb Generated
ITX-INGREDIENT-D22D969DFC66ITX-INGREDIENT-28DB681CB596
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.36609
Jx
2.2134
Jy
2.33906
Bic
0.73415
Cic
0.88183
Phi
5.93557
Sic
0.7924
Log D
-2.758
Sc 0
19
Sc 1
19
Sc 2
24
Alog P
-2.886
Chi 0
14.2507
Chi 1
9.02407
Chi 2
7.77617
In Ch I
InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1
Mol Wt
267.285
Pmi X
39.9655
Energy
21.42
Sc 3 C
5
Sc 3 P
26
Smiles
C1=CC(=CC=C1CO)NNC(=O)CCC(C(=O)O)N
Zagreb
86
Chi 3 C
1.26595
Chi 3 P
5.86426
Chi V 0
10.2963
Chi V 1
5.75681
Chi V 2
4.01162
Kappa 1
17.0526
Kappa 2
9.03125
Kappa 3
6.81656
Mol Log P
-0.1858999999999996
Sc 3 Ch
0
Alog P Mr
62.652
Chi 3 Ch
0
Dipole X
-7.84598
Dipole Y
-5.54871
Dipole Z
-0.92425
Iac Mean
1.69044
In Ch Ikey
SRSPQXBFDCGXIZ-JTQLQIEISA-N
Is Chiral
0
Tcm Name
双孢蘑菇; 蘑菇
Chi V 3 C
0.4439
Chi V 3 P
2.48236
Es Sum D O
21.863
Es Sum T N
0
E Adj Equ
204.15
E Adj Mag
268.078
Hba Count
2
Hbd Count
4
Iac Total
60.856
Jurs Rasa
0.4502
Jurs Rncg
0.17196
Jurs Rncs
7.95973
Jurs Rpcg
0.38216
Jurs Rpcs
3.13832
Jurs Rpsa
0.54979
Jurs Sasa
481.758
Jurs Tasa
216.891
Jurs Tpsa
264.868
Num Atoms
19
Num Bonds
19
Num Rings
1
Shadow Xy
76.773
Shadow Xz
53.933
Shadow Yz
19.4083
Shadow Nu
4.24539
Tcm Name2
SHUANG BAO MO GU; MO GU
V Adj Equ
175.251
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/211.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
9.6541
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
17.422
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.0987
Kappa 2 Am
7.46924
Kappa 3 Am
5.47103
Num Hdonors
5
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
6.84
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.428
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.47
Es Sum S Ch3
0
Es Sum S Nh2
5.28
Es Sum S Nh3
0
Es Sum Ss Nh
5.11
Es Sum Sss N
0
Jurs Dpsa 1
-278.876
Jurs Dpsa 3
91.3961
Jurs Fnsa 1
0.78943
Jurs Fnsa 2
-1.798
Jurs Fnsa 3
-0.17086
Jurs Fpsa 1
0.21056
Jurs Fpsa 2
0.15164
Jurs Fpsa 3
0.01886
Jurs Pnsa 1
380.317
Jurs Pnsa 2
-866.199
Jurs Pnsa 3
-82.3089
Jurs Ppsa 1
101.441
Jurs Ppsa 3
9.08719
Jurs Wnsa 1
183.221
Jurs Wnsa 2
-417.298
Jurs Wnsa 3
-39.653
Jurs Wpsa 1
48.87
Jurs Wpsa 3
4.37783
Num Pi Bonds
0
Tcm Name En
Bispore Mushroom*; Mushroom
Admet Psa 2 D
128.393
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
0.056
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.033
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
5
Admet Alog P98
-0.408
Admet Ext Ppb
-7.74439
Drug Likeness
0.436
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
2
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
6
Organic Count
19
Rad Of Gyration
3.91827
Shadow Xyfrac
0.65747
Shadow Xzfrac
0.72552
Shadow Yzfrac
0.70562
Strain Energy
21.79
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
267.122
Molecular Sasa
471.512
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.7648
Shadow Ylength
6.57308
Shadow Zlength
4.18449
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1CO)NNC(=O)CC[C@@H](C(=O)O)N
Molecular Savol
412.895
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.39561
Admet Solubility
-0.507
Canonical Smiles
C1=CC(=CC=C1CO)NNC(=O)CCC(C(=O)O)N
Herb Alias Names
2757-90-6NCI-C08899beta-N-[gamma-l(+)-Glutamyl]-4-hydroxymethylphenylhydrazineL-Glutamic acid, 5-(2-(4-(hydroxymethyl)phenyl)hydrazide)(2S)-2-amino-5-[2-[4-(hydroxymethyl)phenyl]hydrazinyl]-5-oxopentanoic acidUX8Y7QVP8ML-Glutamic acid, 5-[2-[4-(hydroxymethyl)phenyl]hydrazide]2-[4-(hydroxymethyl)phenyl]-L-glutamohydrazideHSDB 4202
Minimized Energy
-0.37
Molecular Weight
267.120
Molecular Volume
205.79
Molecular Weight
267.28 g/mol
Num Macro Chains
0
Molecular Formula
C12H17N3O4
Molecular Formula
C12H17N3O4
Molecular Formula
C12H17N3O4
Num Rotatable Bonds
7
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
7
Molecular Polar Sasa
224.039
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.072
Admet Ext Hepatotoxic
-10.8862
Admet Unknown Alog P98
0
Molecular Surface Area
277.3
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
124.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.475
Admet Ext Ppb Applicability#Md
11.7745
Fda Maximum Daily Dose (Fdamdd)
0.008
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.8246
Admet Ext Ppb Applicability#Mdpvalue
0.151743
Molecular Fractional Polar Surface Area
0.449
Admet Ext Hepatotoxic Applicability#Md
11.0616
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.005085
Quantitative Estimate Of Drug Likeness（Qed）
0.436