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Herb: 4Ingredient: 1Target: 10Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4552
- Core Entity Id
- 8250
- Source Entity Count
- 1
- Preferred Name
- 3-hydroxyproline
- Name En
- Pubchem Id
- 11137200
- Smiles Canonical
- O=C(O)[C@@H]1NCC[C@H]1O
- Molecular Formula
- C5H9NO3
- Molecular Weight
- 131.1310
- Inchikey
- BJBUEDPLEOHJGE-BKLSDQPFSA-N
- Inchi
- InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1
- Isomeric Smiles
- C1CN[C@@H](C1O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.2062
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4180
- Polar Surface Area
- 69.5600
- Molecular Volume
- 100.4900
- Alogp
- -3.9340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Hydroxyproline
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Hydroxyproline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-Hydroxyproline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Hydroxyproline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-hydroxyproline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-hydroxyproline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
黄明胶;乌鳢;象骨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG MING JIAO; WU LI; XIANG GU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oxhide Gelatin; Serpent-head ; EIephant Bone
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-cis-(2R,3S)-3-hydroxyproline
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-cis-(2R,3S)-3-hydroxyproline
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2R,3S)-3-hydroxypyrrolidine-2-carboxylic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2R,3S)-3-hydroxypyrrolidine-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-3-hydroxypyrrolidine-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-3-hydroxypyrrolidine-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S)-3-hydroxy-D-proline
Role
alias
Source
SymMap_v2
Preferred
No
Name
(3S)-3-hydroxy-D-proline
Role
alias
Source
TCMBank
Preferred
No
Name
118492-86-7
Role
alias
Source
TCMBank
Preferred
No
Name
118492-86-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
14916-76-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
14916-76-8
Role
alias
Source
HERB_v2
Preferred
No
Name
3-HYDROXY-L-PROLINE
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-HYDROXY-L-PROLINE
Role
alias
Source
HERB_v2
Preferred
No
Name
3-HYDROXY-L-PROLINE
Role
alias
Source
TCMBank
Preferred
No
Name
3-HYDROXY-L-PROLINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-Hydroxy-D-proline
Role
alias
Source
SymMap_v2
Preferred
No
Name
3beta-Hydroxy-D-proline
Role
alias
Source
TCMBank
Preferred
No
Name
4298-05-09 00:00:00
Role
alias
Source
SymMap_v2
Preferred
No
Name
4298/5/9
Role
alias
Source
TCMBank
Preferred
No
Name
8555AH
Role
alias
Source
SymMap_v2
Preferred
No
Name
8555AH
Role
alias
Source
TCMBank
Preferred
No
Name
AK315407
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK315407
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS027323369
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS027323369
Role
alias
Source
SymMap_v2
Preferred
No
Name
AX8318524
Role
alias
Source
SymMap_v2
Preferred
No
Name
AX8318524
Role
alias
Source
TCMBank
Preferred
No
Name
BJBUEDPLEOHJGE-IUYQGCFVSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
BJBUEDPLEOHJGE-IUYQGCFVSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:20056
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:20056
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:88157
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:88157
Role
alias
Source
TCMBank
Preferred
No
Name
CTK7F3130
Role
alias
Source
TCMBank
Preferred
No
Name
CTK7F3130
Role
alias
Source
SymMap_v2
Preferred
No
Name
D-Proline, 3-hydroxy-, (3S)-
Role
alias
Source
TCMBank
Preferred
No
Name
D-Proline, 3-hydroxy-, (3S)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
DB-070384
Role
alias
Source
TCMBank
Preferred
No
Name
DB-070384
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID20276427
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20276427
Role
alias
Source
HERB_v2
Preferred
No
Name
FCH951294
Role
alias
Source
SymMap_v2
Preferred
No
Name
FCH951294
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0600254
Role
alias
Source
SymMap_v2
Preferred
No
Name
FT-0600254
Role
alias
Source
TCMBank
Preferred
No
Name
KB-49009
Role
alias
Source
SymMap_v2
Preferred
No
Name
KB-49009
Role
alias
Source
TCMBank
Preferred
No
Name
KS-000004K9
Role
alias
Source
SymMap_v2
Preferred
No
Name
KS-000004K9
Role
alias
Source
TCMBank
Preferred
No
Name
L-Proline, 3-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Proline, 3-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD09996919
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD09996919
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-984-002
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-984-002
Role
alias
Source
SymMap_v2
Preferred
No
Name
Procollagen trans-3-hydroxy-L-proline
Role
alias
Source
TCMBank
Preferred
No
Name
Procollagen trans-3-hydroxy-L-proline
Role
alias
Source
SymMap_v2
Preferred
No
Name
Proline, 3-hydroxy- (VAN)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Proline, 3-hydroxy- (VAN)
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2025245
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2025245
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL8088
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL8088
Role
alias
Source
HERB_v2
Preferred
No
Name
TC-167431
Role
alias
Source
TCMBank
Preferred
No
Name
TC-167431
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-62GP7W651S
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-62GP7W651S
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC2516853
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC2516853
Role
alias
Source
TCMBank
Preferred
No
Name
cis-3-Hydroxy-dl-proline
Role
alias
Source
SymMap_v2
Preferred
No
Name
cis-3-Hydroxy-dl-proline
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄明胶;乌鳢;象骨HUANG MING JIAO; WU LI; XIANG GUOxhide Gelatin; Serpent-head ; EIephant Bone(+)-cis-(2R,3S)-3-hydroxyproline(2R,3S)-3-hydroxypyrrolidine-2-carboxylic acid(2S)-3-hydroxypyrrolidine-2-carboxylic acid(3S)-3-hydroxy-D-proline118492-86-714916-76-83-HYDROXY-L-PROLINE3beta-Hydroxy-D-proline4298-05-09 00:00:004298/5/98555AHAK315407AKOS027323369AX8318524BJBUEDPLEOHJGE-IUYQGCFVSA-NCHEBI:20056CHEBI:88157CTK7F3130D-Proline, 3-hydroxy-, (3S)-DB-070384DTXSID20276427FCH951294FT-0600254KB-49009KS-000004K9L-Proline, 3-hydroxy-MFCD09996919MolPort-003-984-002Procollagen trans-3-hydroxy-L-prolineProline, 3-hydroxy- (VAN)SCHEMBL2025245SCHEMBL8088TC-167431UNII-62GP7W651SZINC2516853cis-3-Hydroxy-dl-proline
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008746
Npass
NPC268432
Tcmid
10659
Sym Map
SMIT15906
Pub Chem
11137200150779440575559314
Tcmbank
TCMBANKIN001787TCMBANKIN052129
Etcm Ingredient
3-Hydroxyproline
Itcmdb Generated
ITX-INGREDIENT-0A95F5F621F3ITX-INGREDIENT-620ABFAC0EFC
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.9477
Jx
2.36121
Jy
2.53251
Bic
0.88734
Cic
0.22222
Phi
1.79866
Sic
0.92989
Log D
-3.897
Sc 0
9
Sc 1
9
Sc 2
12
Type
Other ingredients
Alog P
-3.934
Chi 0
6.85337
Chi 1
4.21521
Chi 2
3.81605
In Ch I
InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1
Mol Wt
131.131
Pmi X
29.6063
Energy
18.24
Sc 3 C
3
Sc 3 P
14
Smiles
C1([H])([H])[C@@]([H])(O[H])[C@]([H])(C(=O)O[H])N([H])C1([H])[H]C1CNC(C1O)C(=O)O
Zagreb
42
Chi 3 C
0.70511
Chi 3 P
2.78412
Chi V 0
4.87158
Chi V 1
2.85841
Chi V 2
2.12605
Kappa 1
7.11111
Kappa 2
2.72222
Kappa 3
1.46938
Mol Log P
-1.206200000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
23.961
Chi 3 Ch
0
Dipole X
-0.87354
Dipole Y
-0.88919
Dipole Z
-0.14373
Iac Mean
1.67582
In Ch Ikey
BJBUEDPLEOHJGE-BKLSDQPFSA-N
Is Chiral
0
Suppress
0
Tcm Name
黄明胶;乌鳢;象骨
Chi V 3 C
0.24144
Chi V 3 P
1.45518
Es Sum D O
10.189
Es Sum T N
0
E Adj Equ
71.014
E Adj Mag
110.039
Hba Count
1
Hbd Count
2
Iac Total
30.1648
Jurs Rasa
0.38907
Jurs Rncg
0.29995
Jurs Rncs
12.0844
Jurs Rpcg
0.58156
Jurs Rpcs
4.91619
Jurs Rpsa
0.61092
Jurs Sasa
262.584
Jurs Tasa
102.166
Jurs Tpsa
160.418
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
35.8135
Shadow Xz
22.6198
Shadow Yz
18.9289
Shadow Nu
1.84949
Tcm Name2
HUANG MING JIAO; WU LI; XIANG GU
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/4164.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.25474
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
17.277
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.66695
Kappa 2 Am
2.42809
Kappa 3 Am
1.26664
Num Hdonors
3
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
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
-0.973
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.656
Es Sum Sss N
0
Jurs Dpsa 1
-200.27
Jurs Dpsa 3
54.0255
Jurs Fnsa 1
0.88134
Jurs Fnsa 2
-1.14842
Jurs Fnsa 3
-0.1884
Jurs Fpsa 1
0.11865
Jurs Fpsa 2
0.05674
Jurs Fpsa 3
0.01734
Jurs Pnsa 1
231.427
Jurs Pnsa 2
-301.556
Jurs Pnsa 3
-49.47
Jurs Ppsa 1
31.1569
Jurs Ppsa 3
4.55548
Jurs Wnsa 1
60.769
Jurs Wnsa 2
-79.1837
Jurs Wnsa 3
-12.99
Jurs Wpsa 1
8.18129
Jurs Wpsa 3
1.19619
Num Pi Bonds
0
Tcm Name En
Oxhide Gelatin; Serpent-head ; EIephant Bone
Admet Psa 2 D
71.741
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
1.134
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.452
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
-1.229
Admet Ext Ppb
-7.46499
Drug Likeness
0.418
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
0
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
9
Num Ring Bonds
5
Organic Count
9
Rad Of Gyration
1.49393
Shadow Xyfrac
0.71207
Shadow Xzfrac
0.74185
Shadow Yzfrac
0.69607
Strain Energy
3.08
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
131.058
Molecular Sasa
281.49
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
7.50951
Shadow Ylength
6.69746
Shadow Zlength
4.06029
Admet Bbb Level
4
Isomeric Smiles
C1CN[C@@H](C1O)C(=O)O
Molecular Savol
245.807
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.5925
Admet Solubility
0.988
Canonical Smiles
C1CNC(C1O)C(=O)O
Herb Alias Names
(2S)-3-hydroxypyrrolidine-2-carboxylic acid3-HYDROXY-L-PROLINE14916-76-8L-Proline, 3-hydroxy-SCHEMBL8088UNII-62GP7W651SProline, 3-hydroxy- (VAN)CHEBI:20056DTXSID20276427
Minimized Energy
15.16
Molecular Weight
131.060
Molecular Volume
100.49
Molecular Weight
131.13131.13 g/mol
Molecule Formula
C5H9NO3
Num Macro Chains
0
Molecular Formula
C5H9NO3
Molecular Formula
C5H9NO3
Molecular Formula
C5H9NO3
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
129.581
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
0.016
Admet Ext Hepatotoxic
-5.66055
Admet Unknown Alog P98
0
Molecular Surface Area
130.97
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
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
69.56
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.46
Admet Ext Ppb Applicability#Md
10.801
Fda Maximum Daily Dose (Fdamdd)
0.058
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.4744
Admet Ext Ppb Applicability#Mdpvalue
0.590388
Molecular Fractional Polar Surface Area
0.531
Admet Ext Hepatotoxic Applicability#Md
7.28335
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000097
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.986324
Quantitative Estimate Of Drug Likeness（Qed）
0.418