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Herb: 2Ingredient: 1Target: 20Links: 23
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24128
- Core Entity Id
- 30004
- Source Entity Count
- 1
- Preferred Name
- L-alpha-amino-delta-hydroxyvaleric acid
- Name En
- Pubchem Id
- 5287587
- Smiles Canonical
- N[C@@H](CCCO)C(=O)O
- Molecular Formula
- C5H11NO3
- Molecular Weight
- 133.1470
- Inchikey
- CZWARROQQFCFJB-BYPYZUCNSA-N
- Inchi
- InChI=1S/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1
- Isomeric Smiles
- C(C[C@@H](C(=O)O)N)CO
- Cas Id
- Ob Score
- Mol Logp
- -0.8292
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4670
- Polar Surface Area
- 83.5500
- Molecular Volume
- 107.7000
- Alogp
- -3.4070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
L-Alpha-Amino-Delta-Hydroxyvaleric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
L-alpha-Amino-delta-hydroxyvaleric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
L-alpha-Amino-delta-hydroxyvaleric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
L-alpha-amino-delta-hydroxyvaleric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L-alpha-amino-delta-hydroxyvaleric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
刀豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAO DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sword Jackbean
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-2-amino-5-hydroxypentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-amino-5-hydroxypentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-2-Amino-5-hydroxypentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-Amino-5-hydroxypentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-5-Hydroxynorvaline
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-5-Hydroxynorvaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-l-norvaline
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-l-norvaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
6152-89-2
Role
alias
Source
HERB_v2
Preferred
No
Name
6152-89-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-5-hydroxynorvaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-5-hydroxynorvaline
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Norvaline, 5-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Norvaline, 5-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Pentahomoserine
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Pentahomoserine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentahomoserine, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pentahomoserine, (+)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentahomoserine, L-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentahomoserine, L-
Role
alias
Source
itcmdb_public
Preferred
No
Name
l-α-amino-δ-hydroxyvalericacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
刀豆DAO DOUSword Jackbean(2S)-2-amino-5-hydroxypentanoic acid(S)-2-Amino-5-hydroxypentanoic acid(S)-5-Hydroxynorvaline5-hydroxy-l-norvaline6152-89-2L-5-hydroxynorvalineL-Norvaline, 5-hydroxy-L-PentahomoserinePentahomoserine, (+)-Pentahomoserine, L-l-α-amino-δ-hydroxyvalericacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032573HBIN032576
Tcmid
105425592
Sym Map
SMIT14264SMIT18910
Pub Chem
5287587
Tcmbank
TCMBANKIN040302TCMBANKIN057967
Etcm Ingredient
L-alpha-Amino-delta-hydroxyvaleric acid
Itcmdb Generated
ITX-INGREDIENT-93FB3E795282
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.16992
Jx
3.10874
Jy
3.31606
Bic
1
Cic
0
Phi
4.2094
Sic
1
Log D
-3.394
Sc 0
9
Sc 1
8
Sc 2
9
Type
Other ingredients
Alog P
-3.407
Chi 0
7.27602
Chi 1
4.18073
Chi 2
3.36352
In Ch I
InChI=1S/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1
Mol Wt
133.147
Pmi X
16.3709
Energy
3.46
Sc 3 C
2
Sc 3 P
8
Smiles
C([H])([H])(C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[H])O[H]
Zagreb
34
Chi 3 C
0.56903
Chi 3 P
2.15109
Chi V 0
5.07869
Chi V 1
2.77421
Chi V 2
1.81056
Kappa 1
9
Kappa 2
4.8395
Kappa 3
4.5
Mol Log P
-0.8292000000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
26.007
Chi 3 Ch
0
Dipole X
3.34949
Dipole Y
-1.3073
Dipole Z
0.64491
Iac Mean
1.60101
In Ch Ikey
CZWARROQQFCFJB-BYPYZUCNSA-N
Is Chiral
0
Suppress
0
Tcm Name
刀豆
Admet Bbb
-1.793
Chi V 3 C
0.17055
Chi V 3 P
0.99043
Es Sum D O
9.998
Es Sum T N
0
E Adj Equ
54.8575
E Adj Mag
75.0586
Hba Count
1
Hbd Count
2
Iac Total
32.0203
Jurs Rasa
0.31871
Jurs Rncg
0.29031
Jurs Rncs
15.9885
Jurs Rpcg
0.6718
Jurs Rpcs
5.51679
Jurs Rpsa
0.68128
Jurs Sasa
289.482
Jurs Tasa
92.263
Jurs Tpsa
197.219
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
38.971
Shadow Xz
30.5004
Shadow Yz
17.2639
Shadow Nu
2.63351
Tcm Name2
DAO DOU
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/369.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.65295
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
16.45
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.55
Kappa 2 Am
4.43095
Kappa 3 Am
4.0798
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
-1.011
Es Sum S Ch3
0
Es Sum S Nh2
5.091
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-174.999
Jurs Dpsa 3
68.971
Jurs Fnsa 1
0.80226
Jurs Fnsa 2
-1.0953
Jurs Fnsa 3
-0.22114
Jurs Fpsa 1
0.19773
Jurs Fpsa 2
0.081
Jurs Fpsa 3
0.01712
Jurs Pnsa 1
232.24
Jurs Pnsa 2
-317.068
Jurs Pnsa 3
-64.014
Jurs Ppsa 1
57.2417
Jurs Ppsa 3
4.95702
Jurs Wnsa 1
67.2295
Jurs Wnsa 2
-91.7855
Jurs Wnsa 3
-18.5309
Jurs Wpsa 1
16.5705
Jurs Wpsa 3
1.43497
Num Pi Bonds
0
Tcm Name En
Sword Jackbean
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
0.791
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.823
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
-0.928
Admet Ext Ppb
-8.62903
Drug Likeness
0.467
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
11
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
2.26377
Shadow Xyfrac
0.59198
Shadow Xzfrac
0.7349
Shadow Yzfrac
0.69062
Strain Energy
2.52
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
133.074
Molecular Sasa
303.149
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.4545
Shadow Ylength
6.29692
Shadow Zlength
3.9698
Admet Bbb Level
3
Isomeric Smiles
C(C[C@@H](C(=O)O)N)CO
Molecular Savol
262.818
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.55087
Admet Solubility
1.046
Canonical Smiles
C(CC(C(=O)O)N)CO
Herb Alias Names
6152-89-2L-Pentahomoserine(S)-2-Amino-5-hydroxypentanoic acid(2S)-2-amino-5-hydroxypentanoic acidL-Norvaline, 5-hydroxy-Pentahomoserine, L-5-hydroxy-l-norvaline(S)-5-HydroxynorvalinePentahomoserine, (+)-L-5-hydroxynorvaline
Minimized Energy
0.94
Molecular Weight
133.070
Molecular Volume
107.7
Molecular Weight
133.146
Num Macro Chains
0
Molecular Formula
C5H11NO3
Molecular Formula
C5H11NO3
Molecular Formula
C5H11NO3
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
167.025
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.217
Admet Ext Hepatotoxic
-11.1214
Admet Unknown Alog P98
0
Molecular Surface Area
153.94
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
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
0.55
Admet Ext Ppb Applicability#Md
10.142
Fda Maximum Daily Dose (Fdamdd)
0.007
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.9675
Admet Ext Ppb Applicability#Mdpvalue
0.86733
Molecular Fractional Polar Surface Area
0.542
Admet Ext Hepatotoxic Applicability#Md
6.65441
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.9e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999124
Quantitative Estimate Of Drug Likeness（Qed）
0.467