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Herb: 12Ingredient: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21608
- Core Entity Id
- 27204
- Source Entity Count
- 1
- Preferred Name
- Homoserine
- Name En
- Pubchem Id
- 12647
- Smiles Canonical
- C(CO)C(C(=O)O)N
- Molecular Formula
- C4H9NO3
- Molecular Weight
- 119.1200
- Inchikey
- UKAUYVFTDYCKQA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)
- Isomeric Smiles
- C(CO)C(C(=O)O)N
- Cas Id
- Ob Score
- Mol Logp
- -1.2193
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4350
- Polar Surface Area
- 83.5500
- Molecular Volume
- 97.4100
- Alogp
- -3.9870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Homoserine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Homoserine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Homoserine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Homoserine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-Homoserine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
L-Homoserine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-homoserine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-homoserine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
homoserine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
l-homoserine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-amino-4-hydroxybutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-amino-4-hydroxybutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-ammonio-4-hydroxybutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-ammonio-4-hydroxybutanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S)-2-azaniumyl-4-hydroxybutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-azaniumyl-4-hydroxybutanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S)-2-azaniumyl-4-oxidanyl-butanoate
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-azaniumyl-4-oxidanyl-butanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(R)-3-AMINO-4-HYDROXYBUTYRIC ACID HYDROCHLORIDE
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-Amino-4-hydroxybutanoic acid hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-Amino-4-hydroxybutyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-Amino-4-hydroxybutyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Homoserine hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
(s)-2-amino-4-hydroxybutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(s)-2-amino-4-hydroxybutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(s)-homoserine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(s)-homoserine
Role
alias
Source
HERB_v2
Preferred
No
Name
(s)-homoserinehcl
Role
alias
Source
TCMBank
Preferred
No
Name
123053-31-6
Role
alias
Source
TCMBank
Preferred
No
Name
1927-25-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
1927-25-9
Role
alias
Source
HERB_v2
Preferred
No
Name
2-amino-4-hydroxybutanoate
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-amino-4-hydroxybutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
2-amino-4-hydroxybutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-amino-4-hydroxybutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
498-19-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
498-19-1
Role
alias
Source
HERB_v2
Preferred
No
Name
672-15-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
672-15-1
Role
alias
Source
HERB_v2
Preferred
No
Name
A-8355
Role
alias
Source
TCMBank
Preferred
No
Name
A835661
Role
alias
Source
SymMap_v2
Preferred
No
Name
A835661
Role
alias
Source
TCMBank
Preferred
No
Name
AC1ODZ1T
Role
alias
Source
TCMBank
Preferred
No
Name
AC1ODZ1T
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK-72527
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015892796
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-63731
Role
alias
Source
TCMBank
Preferred
No
Name
AX8220589
Role
alias
Source
TCMBank
Preferred
No
Name
BG00903522
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:57476
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:57476
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-04457
Role
alias
Source
SymMap_v2
Preferred
No
Name
CJ-04457
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8B9962
Role
alias
Source
TCMBank
Preferred
No
Name
DL-Homoserine
Role
alias
Source
HERB_v2
Preferred
No
Name
DL-Homoserine
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00659274
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0605337
Role
alias
Source
TCMBank
Preferred
No
Name
H-DL-HoSer-OH
Role
alias
Source
itcmdb_public
Preferred
No
Name
H-DL-HoSer-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
H72H151
Role
alias
Source
TCMBank
Preferred
No
Name
Homoserine (VAN)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Homoserine (VAN)
Role
alias
Source
HERB_v2
Preferred
No
Name
Homoserine, (+/-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Homoserine, (+/-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
I04-1166
Role
alias
Source
TCMBank
Preferred
No
Name
KB-211151
Role
alias
Source
TCMBank
Preferred
No
Name
L-Homoserine hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
L-Homoserine--hydrogen chloride (1/1)
Role
alias
Source
TCMBank
Preferred
No
Name
L-homoserine zwitterion
Role
alias
Source
SymMap_v2
Preferred
No
Name
L-homoserine zwitterion
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00002618
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00002618
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00063090
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00063090
Role
alias
Source
HERB_v2
Preferred
No
Name
PubChem11050
Role
alias
Source
TCMBank
Preferred
No
Name
TC-152476
Role
alias
Source
TCMBank
Preferred
No
Name
ZB014981
Role
alias
Source
TCMBank
Preferred
No
Name
ZB014981
Role
alias
Source
SymMap_v2
Preferred
No
Name
h-beta-homoser-oh hcl
Role
alias
Source
TCMBank
Preferred
No
Name
h-hoser-oh
Role
alias
Source
HERB_v2
Preferred
No
Name
h-hoser-oh
Role
alias
Source
itcmdb_public
Preferred
No
Name
h-ser-(c*ch2)oh 2cl
Role
alias
Source
TCMBank
Preferred
No
Name
homo-ser
Role
alias
Source
TCMBank
Preferred
No
Name
homo-ser
Role
alias
Source
SymMap_v2
Preferred
No
Name
l-beta-homoserine hcl
Role
alias
Source
TCMBank
Preferred
No
Name
l-beta-homoserine hydrochloride
Role
alias
Source
TCMBank
Preferred
No
Name
桉叶;刀豆;三叶鼠尾草;豌豆;多花黄精;紫云英子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AN YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
EucaIyptus Leaf;Sword Jackbean;Threeleaf Sage;Garden Pea;Manyflower Solomonseal;Chinese MiIkvetch Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
L-Homoserine(2S)-2-amino-4-hydroxybutanoic acid(2S)-2-ammonio-4-hydroxybutanoate(2S)-2-azaniumyl-4-hydroxybutanoate(2S)-2-azaniumyl-4-oxidanyl-butanoate(R)-3-AMINO-4-HYDROXYBUTYRIC ACID HYDROCHLORIDE(S)-2-Amino-4-hydroxybutanoic acid hydrochloride(S)-2-Amino-4-hydroxybutyric acid(S)-Homoserine hydrochloride(s)-2-amino-4-hydroxybutanoic acid(s)-homoserine(s)-homoserinehcl123053-31-61927-25-92-amino-4-hydroxybutanoate2-amino-4-hydroxybutanoic acid498-19-1672-15-1A-8355A835661AC1ODZ1TAK-72527AKOS015892796ANW-63731AX8220589BG00903522CHEBI:57476CJ-04457CTK8B9962DL-HomoserineDTXSID00659274FT-0605337H-DL-HoSer-OHH72H151Homoserine (VAN)Homoserine, (+/-)-I04-1166KB-211151L-Homoserine hydrochlorideL-Homoserine--hydrogen chloride (1/1)L-homoserine zwitterionMFCD00002618MFCD00063090PubChem11050TC-152476ZB014981h-beta-homoser-oh hclh-hoser-ohh-ser-(c*ch2)oh 2clhomo-serl-beta-homoserine hcll-beta-homoserine hydrochloride桉叶;刀豆;三叶鼠尾草;豌豆;多花黄精;紫云英子AN YEEucaIyptus Leaf;Sword Jackbean;Threeleaf Sage;Garden Pea;Manyflower Solomonseal;Chinese MiIkvetch Seed
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029513HBIN033054
Npass
NPC257948
Tcmid
237249619
Sym Map
SMIT01868SMIT15781
Tcm Id
3689
Pub Chem
12647272417044539543779
Tcmbank
TCMBANKIN004506TCMBANKIN020151TCMBANKIN056097
Etcm Ingredient
L-Homoserine
Itcmdb Generated
ITX-INGREDIENT-70550FCB71ACITX-INGREDIENT-A7325CBC7C3A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3
Jx
3.13303
Jy
3.37716
Bic
1
Cic
0
Phi
3.34033
Sic
1
Log D
-3.936
Sc 0
8
Sc 1
7
Sc 2
8
Type
Other ingredients
Alog P
-3.987
Chi 0
6.56891
Chi 1
3.68073
Chi 2
3.00997
In Ch I
InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
Mol Wt
119.12
Pmi X
16.0458
Energy
3.62
Sc 3 C
2
Sc 3 P
7
Smiles
C(CO)C(C(=O)O)NC(CO)C(C(=O)O)N.Cl
Zagreb
30
Chi 3 C
0.56903
Chi 3 P
1.88208
Chi V 0
4.37158
Chi V 1
2.27421
Chi V 2
1.45701
Kappa 1
8
Kappa 2
3.9375
Kappa 3
3.67346
Mol Log P
-1.2193
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
21.363
Chi 3 Ch
0
Dipole X
2.40544
Dipole Y
0.34446
Dipole Z
-0.89133
Iac Mean
1.65897
In Ch Ikey
UKAUYVFTDYCKQA-UHFFFAOYSA-NUKAUYVFTDYCKQA-VKHMYHEASA-N
Is Chiral
0
Suppress
0
Tcm Name
桉叶;刀豆;三叶鼠尾草;豌豆;多花黄精;紫云英子
Chi V 3 C
0.17055
Chi V 3 P
0.7573
Es Sum D O
9.853
Es Sum T N
0
E Adj Equ
44.6558
E Adj Mag
64
Hba Count
1
Hbd Count
2
Iac Total
28.2026
Jurs Rasa
0.25344
Jurs Rncg
0.30111
Jurs Rncs
16.7122
Jurs Rpcg
0.66531
Jurs Rpcs
5.46346
Jurs Rpsa
0.74655
Jurs Sasa
265.877
Jurs Tasa
67.3858
Jurs Tpsa
198.492
Num Atoms
8
Num Bonds
7
Num Rings
0
Shadow Xy
34.4143
Shadow Xz
26.294
Shadow Yz
17.0717
Shadow Nu
2.30509
Tcm Name2
AN YE
V Adj Equ
48.5042
V Adj Mag
53.303
Mol2 Path
/TCM_database/2003_3d_all/3903.mol2
Reference
6182658660
Chi V 3 Ch
0
Dipole Mag
2.58829
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
16.219
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.55
Kappa 2 Am
3.53943
Kappa 3 Am
3.26674
Num Hdonors
3
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
-1.071
Es Sum S Ch3
0
Es Sum S Nh2
4.967
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-159.123
Jurs Dpsa 3
68.1937
Jurs Fnsa 1
0.79924
Jurs Fnsa 2
-1.05184
Jurs Fnsa 3
-0.23805
Jurs Fpsa 1
0.20075
Jurs Fpsa 2
0.08307
Jurs Fpsa 3
0.01844
Jurs Pnsa 1
212.5
Jurs Pnsa 2
-279.661
Jurs Pnsa 3
-63.2897
Jurs Ppsa 1
53.3773
Jurs Ppsa 3
4.90395
Jurs Wnsa 1
56.499
Jurs Wnsa 2
-74.3554
Jurs Wnsa 3
-16.8273
Jurs Wpsa 1
14.1918
Jurs Wpsa 3
1.30385
Num Pi Bonds
0
Tcm Name En
EucaIyptus Leaf;Sword Jackbean;Threeleaf Sage;Garden Pea;Manyflower Solomonseal;Chinese MiIkvetch Seed
Admet Psa 2 D
85.471
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
-0.053
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.917
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
3
Admet Alog P98
-1.508
Admet Ext Ppb
-8.68056
Drug Likeness
0.435
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
1
Es Count S Ch3
0
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
0
Organic Count
8
Rad Of Gyration
1.86496
Shadow Xyfrac
0.5985
Shadow Xzfrac
0.72282
Shadow Yzfrac
0.68437
Strain Energy
2.58
Es Count Ss Ch2
2
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
119.058
Molecular Sasa
278.369
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.15705
Shadow Ylength
6.27935
Shadow Zlength
3.97252
Admet Bbb Level
4
Isomeric Smiles
C(CO)C(C(=O)O)NC(CO)[C@@H](C(=O)O)N
Molecular Savol
242.306
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.63045
Admet Solubility
1.52
Canonical Smiles
C(CO)C(C(=O)O)N
Herb Alias Names
DL-Homoserine1927-25-92-amino-4-hydroxybutanoic acidH-DL-HoSer-OHD,L-Homoserine498-19-12-amino-4-hydroxy-butanoic acidMFCD00002618Homoserine, (+/-)-
Minimized Energy
1.04
Molecular Weight
119.060
Molecular Volume
97.41
Molecular Weight
119.12 g/mol155.58 g/mol
Molecule Formula
C4H9NO3
Num Macro Chains
0
Molecular Formula
C4H9NO3
Molecular Formula
C4H10ClNO3C4H9NO3
Molecular Formula
C4H9NO3
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
8
Num Explicit Bonds
7
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
167.025
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.096
Admet Ext Hepatotoxic
-9.3324
Admet Unknown Alog P98
0
Molecular Surface Area
136.52
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
83.55
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.6
Admet Ext Ppb Applicability#Md
10.5112
Fda Maximum Daily Dose (Fdamdd)
0.008
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.9401
Admet Ext Ppb Applicability#Mdpvalue
0.730486
Molecular Fractional Polar Surface Area
0.611
Admet Ext Hepatotoxic Applicability#Md
6.76983
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.998444
Quantitative Estimate Of Drug Likeness（Qed）
0.435