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Herb: 4Ingredient: 1Reference: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24127
- Core Entity Id
- 30003
- Source Entity Count
- 1
- Preferred Name
- (s)-dencichine
- Name En
- Pubchem Id
- 25201828
- Smiles Canonical
- N[C@@H](CNC(=O)C(=O)O)C(=O)O
- Molecular Formula
- C5H7N2O5-
- Molecular Weight
- 175.1200
- Inchikey
- NEEQFPMRODQIKX-REOHCLBHSA-M
- Inchi
- InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/p-1/t2-/m0/s1
- Isomeric Smiles
- C([C@@H](C(=O)O)N)NC(=O)C(=O)O
- Cas Id
- Ob Score
- 72.9256
- Mol Logp
- -2.4009
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3540
- Polar Surface Area
- 129.7200
- Molecular Volume
- 127.2500
- Alogp
- -4.5420
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(S)-Dencichine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
N3-Oxalyl-L-2,3-Diaminopropanoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(S)-Dencichine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(S)-Dencichine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(S)-Dencichine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(s)-dencichine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(s)-dencichine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-Alpha-Amino-Beta-Oxalylaminopropionic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-alpha-Amino-beta-oxalylaminopropionic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
L-alpha-Amino-beta-oxalylaminopropionic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
L-alpha-amino-beta-oxalylaminopropionicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-alpha-amino-beta-oxalylaminopropionicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N3-Oxalyl-L-2,3-Diaminopropanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
三七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
三七; 草香豌豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SAN QI; CAO XIANG WAN DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sanchi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sanchi; Indian Pea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-2-azaniumyl-3-(carboxylatoformamido)propanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-azaniumyl-3-(carboxylatoformamido)propanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-azaniumyl-3-[(carboxylatoformyl)amino]propanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-azaniumyl-3-[(carboxylatoformyl)amino]propanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-Amino-3-(carboxyformamido)propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-Amino-3-(carboxyformamido)propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-N-Oxalyl-L-2,3-diaminopropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-N-Oxalyl-L-2,3-diaminopropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5302-45-4
Role
alias
Source
HERB_v2
Preferred
No
Name
5302-45-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
BOAA
Role
alias
Source
itcmdb_public
Preferred
No
Name
BOAA
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:57758
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:57758
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dencichin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dencichin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dencichine
Role
alias
Source
HERB_v2
Preferred
No
Name
Dencichine
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Dencichin
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Dencichin
Role
alias
Source
HERB_v2
Preferred
No
Name
L-alpha-Amino-beta-oxalylaminopropionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-alpha-Amino-beta-oxalylaminopropionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
N(3)-(carboxylatoformyl)-L-2,3-diaminopropionate(1-)
Role
alias
Source
itcmdb_public
Preferred
No
Name
N(3)-(carboxylatoformyl)-L-2,3-diaminopropionate(1-)
Role
alias
Source
HERB_v2
Preferred
No
Name
N-3-oxalyl-L-2,3-diaminopropanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
N3-Oxalyl-L-2,3-diaminopropanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
N3-oxalyl-L-2,3-diaminopropionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
N3-oxalyl-L-2,3-diaminopropionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Ox-Dapro
Role
alias
Source
HERB_v2
Preferred
No
Name
Ox-Dapro
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-N-Oxalyl-L-alpha,beta-diaminopropionate
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-N-Oxalyl-L-alpha,beta-diaminopropionate
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-N-oxalylamino-L-alanine
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-N-oxalylamino-L-alanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-ODAP
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-ODAP
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Α-Amino-Β-Oxalylaminopropionicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
l-α-amino-β-oxalylaminopropionicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-ammonio-3-[(carboxylatocarbonyl)amino]propanoate
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-azaniumyl-3-[(carboxylatocarbonyl)amino]propanoate
Role
alias
Source
TCMBank
Preferred
No
Name
l-alpha-amino-beta-oxalylaminopropionic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
N3-Oxalyl-L-2,3-DiaminopropanoateL-Alpha-Amino-Beta-Oxalylaminopropionic AcidL-alpha-amino-beta-oxalylaminopropionicacid三七三七; 草香豌豆SAN QISAN QI; CAO XIANG WAN DOUSanchiSanchi; Indian Pea(2S)-2-azaniumyl-3-(carboxylatoformamido)propanoate(2S)-2-azaniumyl-3-[(carboxylatoformyl)amino]propanoate(S)-2-Amino-3-(carboxyformamido)propanoic acid3-N-Oxalyl-L-2,3-diaminopropanoic acid5302-45-4BOAACHEBI:57758DencichinDencichineL-DencichinN(3)-(carboxylatoformyl)-L-2,3-diaminopropionate(1-)N-3-oxalyl-L-2,3-diaminopropanoateN3-oxalyl-L-2,3-diaminopropionic acidOx-Daprobeta-N-Oxalyl-L-alpha,beta-diaminopropionatebeta-N-oxalylamino-L-alaninebeta-ODAPL-Α-Amino-Β-Oxalylaminopropionicacid(2S)-2-ammonio-3-[(carboxylatocarbonyl)amino]propanoate(2S)-2-azaniumyl-3-[(carboxylatocarbonyl)amino]propanoate
Cross References
Trusted external identifiers retained for this final record.
Cas
5302-45-4
Herb
HBIN032572HBIN043545
Npass
NPC12253NPC232792
Tcmid
1058255885104
Tcmsp
MOL007473
Sym Map
SMIT08905SMIT14265SMIT14985SMIT18909
Tcm Id
23111
Pub Chem
25201828440259
Tcmbank
TCMBANKIN042311TCMBANKIN055060TCMBANKIN045222TCMBANKIN057925
Etcm Ingredient
(S)-DencichineL-alpha-Amino-beta-oxalylaminopropionic acid
Itcmdb Generated
ITX-INGREDIENT-5FA5559E9987ITX-INGREDIENT-AE02F2AC6625ITX-INGREDIENT-D35163C81965ITX-INGREDIENT-33ABC7D32E28
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02205
Jx
3.50125
Jy
3.84505
Bic
0.79374
Cic
0.5629
Phi
4.04796
Sic
0.84298
Log D
-5.861
Sc 0
12
Sc 1
11
Sc 2
14
Type
Other ingredients
Alog P
-4.542
Chi 0
9.72361
Chi 1
5.44726
Chi 2
5.01995
In Ch I
InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/p-1/t2-/m0/s1InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12)/t2-/m0/s1
Mol Wt
175.12176.128
Pmi X
29.7178
Energy
6.95
Sc 3 C
4
Sc 3 P
13
Smiles
O([H])C(C(=O)N([H])C([H])([H])[C@]([H])(N([H])[H])C(=O)O[H])=O
Zagreb
50
Chi 3 C
1.13807
Chi 3 P
3.35349
Chi V 0
5.98097
Chi V 1
2.94339
Chi V 2
1.9599
Kappa 1
12
Kappa 2
5.61224
Kappa 3
5.32544
Mol Log P
-2.4009-5.787099999999998
Sc 3 Ch
0
Version
v1v1,v2
Alog P Mr
29.394
Chi 3 Ch
0
Dipole X
-3.35157
Dipole Y
-0.79024
Dipole Z
1.05534
Iac Mean
1.86096
In Ch Ikey
NEEQFPMRODQIKX-REOHCLBHSA-MNEEQFPMRODQIKX-REOHCLBHSA-N
Is Chiral
0
Ob Score
72.92559815
Suppress
0
Tcm Name
三七三七; 草香豌豆
Chi V 3 C
0.26723
Chi V 3 P
0.99397
Es Sum D O
30.25
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
3
Hbd Count
2
Iac Total
37.2193
Jurs Rasa
0.08927
Jurs Rncg
0.16017
Jurs Rncs
7.96313
Jurs Rpcg
0.32206
Jurs Rpcs
3.18926
Jurs Rpsa
0.91072
Jurs Sasa
335.485
Jurs Tasa
29.9492
Jurs Tpsa
305.536
Num Atoms
12
Num Bonds
11
Num Rings
0
Shadow Xy
47.8108
Shadow Xz
33.7202
Shadow Yz
18.828
Shadow Nu
2.7844
Tcm Name2
SAN QISAN QI; CAO XIANG WAN DOU
V Adj Equ
88.8118
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/373.mol2/TCM_database/2007_3d_all/05105.mol2
Reference
1521, 5501, 5508658, 2
Chi V 3 Ch
0
Dipole Mag
3.60155
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
16.242
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.69
Kappa 2 Am
4.54401
Kappa 3 Am
4.24948
Num Hdonors
24
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
3
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
-4.25
Es Sum S Ch3
0
Es Sum S Nh2
4.957
Es Sum S Nh3
0
Es Sum Ss Nh
1.818
Es Sum Sss N
0
Jurs Dpsa 1
-222.451
Jurs Dpsa 3
92.6429
Jurs Fnsa 1
0.83153
Jurs Fnsa 2
-1.71562
Jurs Fnsa 3
-0.24535
Jurs Fpsa 1
0.16846
Jurs Fpsa 2
0.18106
Jurs Fpsa 3
0.0308
Jurs Pnsa 1
278.968
Jurs Pnsa 2
-575.563
Jurs Pnsa 3
-82.3092
Jurs Ppsa 1
56.5171
Jurs Ppsa 3
10.3337
Jurs Wnsa 1
93.5898
Jurs Wnsa 2
-193.093
Jurs Wnsa 3
-27.6135
Jurs Wpsa 1
18.9607
Jurs Wpsa 3
3.4668
Num Pi Bonds
0
Tcm Name En
SanchiSanchi; Indian Pea
Admet Psa 2 D
132.883
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
-0.403
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.285
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
4
Admet Alog P98
-2.063
Admet Ext Ppb
-9.99506
Drug Likeness
0.3540.411
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
45
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
0
Organic Count
12
Rad Of Gyration
2.2549
Shadow Xyfrac
0.6487
Shadow Xzfrac
0.70279
Shadow Yzfrac
0.7113
Strain Energy
6.19
Es Count Ss Ch2
1
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
176.043
Molecular Sasa
326.522
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.5584
Shadow Ylength
6.37646
Shadow Zlength
4.15112
Admet Bbb Level
4
Isomeric Smiles
C([C@@H](C(=O)O)N)NC(=O)C(=O)OC([C@@H](C(=O)[O-])[NH3+])NC(=O)C(=O)[O-]
Molecular Savol
288.748
Molecule Weight
176.15
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.07162
Admet Solubility
0.862
Canonical Smiles
C(C(C(=O)O)N)NC(=O)C(=O)OC(C(C(=O)[O-])[NH3+])NC(=O)C(=O)[O-]
Herb Alias Names
N(3)-(carboxylatoformyl)-L-2,3-diaminopropionate(1-)(2S)-2-azaniumyl-3-[(carboxylatoformyl)amino]propanoateN3-Oxalyl-L-2,3-diaminopropanoateL-alpha-Amino-beta-oxalylaminopropionic acidbeta-N-Oxalyl-L-alpha,beta-diaminopropionateN3-oxalyl-L-2,3-diaminopropionic acid(2S)-2-azaniumyl-3-(carboxylatoformamido)propanoateCHEBI:57758N-3-oxalyl-L-2,3-diaminopropanoateN(3)-oxalyl-L-2,3-diaminopropanoate
Minimized Energy
0.76
Molecular Weight
176.040
Molecular Volume
127.25
Molecular Weight
176.127
Molecule Formula
C5H8N2O5
Num Macro Chains
0
Molecular Formula
C5H8N2O5
Molecular Formula
C5H8N2O5
Molecular Formula
C5H7N2O5-C5H8N2O5
Num Rotatable Bonds
3
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
4
Molecular Polar Sasa
235.791
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.022
Admet Ext Hepatotoxic
-6.59784
Admet Unknown Alog P98
0
Molecular Surface Area
182.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
129.72
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.722
Admet Ext Ppb Applicability#Md
15.5917
Fda Maximum Daily Dose (Fdamdd)
0.002
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.1411
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.711
Admet Ext Hepatotoxic Applicability#Md
8.12565
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.850027
Quantitative Estimate Of Drug Likeness（Qed）
0.354