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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21808
- Core Entity Id
- 27426
- Source Entity Count
- 1
- Preferred Name
- Hydroxyproline
- Name En
- Pubchem Id
- 5810
- Smiles Canonical
- C1C(CNC1C(=O)O)O
- Molecular Formula
- C5H9NO3
- Molecular Weight
- 131.1310
- Inchikey
- PMMYEEVYMWASQN-DMTCNVIQSA-N
- Inchi
- InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
- Isomeric Smiles
- C1[C@H](CN[C@@H]1C(=O)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
- 104.9500
- Alogp
- -3.9340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hydroxyproline
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Trans-4-Hydroxyproline
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hydroxyproline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hydroxyproline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hydroxyproline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hydroxyproline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trans-4-Hydroxyproline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trans-4-hydroxyproline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trans-4-hydroxyproline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
hydroxyproline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
trans-4-Hydroxyproline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
檀香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sandalwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,4R)-4-Hydroxypyrrolidine-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,4R)-4-Hydroxypyrrolidine-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,4R)-4-hydroxypyrrolidin-1-ium-2-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,4R)-4-hydroxypyrrolidin-1-ium-2-carboxylate
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S,4R)-4-hydroxypyrrolidinium-2-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,4R)-4-hydroxypyrrolidinium-2-carboxylate
Role
alias
Source
SymMap_v2
Preferred
No
Name
51-35-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
51-35-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1ODZ4B
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1ODZ4B
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:58375
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:58375
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-04557
Role
alias
Source
SymMap_v2
Preferred
No
Name
CJ-04557
Role
alias
Source
TCMBank
Preferred
No
Name
H-Hyp-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
H-Hyp-OH
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hypro
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hypro
Role
alias
Source
HERB_v2
Preferred
No
Name
L-4-hydroxyproline
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-4-hydroxyproline
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Hydroxyproline
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Hydroxyproline
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZB015310
Role
alias
Source
TCMBank
Preferred
No
Name
ZB015310
Role
alias
Source
SymMap_v2
Preferred
No
Name
hydroxy-L-proline
Role
alias
Source
HERB_v2
Preferred
No
Name
hydroxy-L-proline
Role
alias
Source
itcmdb_public
Preferred
No
Name
hydroxyproline
Role
alias
Source
HERB_v2
Preferred
No
Name
hydroxyproline
Role
alias
Source
itcmdb_public
Preferred
No
Name
hydroxyproline zwitterion
Role
alias
Source
SymMap_v2
Preferred
No
Name
hydroxyproline zwitterion
Role
alias
Source
TCMBank
Preferred
No
Name
trans-4-Hydroxy-L-proline
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-4-Hydroxy-L-proline
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-4-Hydroxyproline
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-4-Hydroxyproline
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-4-hydroxy-L-proline zwitterion
Role
alias
Source
TCMBank
Preferred
No
Name
trans-4-hydroxy-L-proline zwitterion
Role
alias
Source
SymMap_v2
Preferred
No
Name
trans-L-4-hydroxy-proline
Role
alias
Source
TCMBank
Preferred
No
Name
trans-L-4-hydroxyproline
Role
alias
Source
SymMap_v2
Preferred
No
Name
trans-hydroxy-L-proline
Role
alias
Source
SymMap_v2
Preferred
No
Name
trans-hydroxy-L-proline
Role
alias
Source
TCMBank
Preferred
No
Name
trans-oxyproline
Role
alias
Source
SymMap_v2
Preferred
No
Name
trans-oxyproline
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Trans-4-Hydroxyproline檀香TAN XIANGSandalwood(2S,4R)-4-Hydroxypyrrolidine-2-carboxylic acid(2S,4R)-4-hydroxypyrrolidin-1-ium-2-carboxylate(2S,4R)-4-hydroxypyrrolidinium-2-carboxylate51-35-4AC1ODZ4BCHEBI:58375CJ-04557H-Hyp-OHHyproL-4-hydroxyprolineL-HydroxyprolineZB015310hydroxy-L-prolinehydroxyproline zwitteriontrans-4-Hydroxy-L-prolinetrans-4-hydroxy-L-proline zwitteriontrans-L-4-hydroxy-prolinetrans-L-4-hydroxyprolinetrans-hydroxy-L-prolinetrans-oxyproline
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029753HBIN046692
Tcmid
1066033336
Sym Map
SMIT15907SMIT24547
Pub Chem
58106971053
Tcmbank
TCMBANKIN007708TCMBANKIN032291TCMBANKIN056157
Etcm Ingredient
hydroxyproline
Itcmdb Generated
ITX-INGREDIENT-80671D7B204FITX-INGREDIENT-A1F9895CC6AFITX-INGREDIENT-FEBFFE523D42
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.9477
Jx
2.26651
Jy
2.42693
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
4.19837
Chi 2
3.92232
In Ch I
InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
Mol Wt
131.131
Pmi X
19.2141
Energy
23.32
Sc 3 C
3
Sc 3 P
13
Smiles
C1C(CNC1C(=O)O)OC1C(C[NH2+]C1C(=O)[O-])O[C@@]1([H])(N([H])C([H])([H])[C@@]([H])(O[H])C1([H])[H])C(O[H])=O
Zagreb
42
Chi 3 C
0.78867
Chi 3 P
2.67818
Chi V 0
4.87158
Chi V 1
2.84157
Chi V 2
2.18859
Kappa 1
7.11111
Kappa 2
2.72222
Kappa 3
1.70414
Mol Log P
-1.2062
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
23.961
Chi 3 Ch
0
Dipole X
2.17024
Dipole Y
0.83269
Dipole Z
-0.15264
Iac Mean
1.67582
In Ch Ikey
PMMYEEVYMWASQN-DMTCNVIQSA-N
Is Chiral
0
Suppress
0
Tcm Name
檀香
Chi V 3 C
0.28386
Chi V 3 P
1.40574
Es Sum D O
10.173
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
0.33625
Jurs Rncg
0.30353
Jurs Rncs
15.5456
Jurs Rpcg
0.59584
Jurs Rpcs
5.32473
Jurs Rpsa
0.66374
Jurs Sasa
268.634
Jurs Tasa
90.3308
Jurs Tpsa
178.303
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
36.1051
Shadow Xz
25.477
Shadow Yz
17.3623
Shadow Nu
2.14791
Tcm Name2
TAN XIANG
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/4166.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.32951
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
17.18
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
1.47654
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
-0.883
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
-124.685
Jurs Dpsa 3
60.6375
Jurs Fnsa 1
0.73207
Jurs Fnsa 2
-0.94474
Jurs Fnsa 3
-0.20629
Jurs Fpsa 1
0.26792
Jurs Fpsa 2
0.1239
Jurs Fpsa 3
0.01944
Jurs Pnsa 1
196.659
Jurs Pnsa 2
-253.789
Jurs Pnsa 3
-55.4151
Jurs Ppsa 1
71.9748
Jurs Ppsa 3
5.22241
Jurs Wnsa 1
52.8294
Jurs Wnsa 2
-68.1763
Jurs Wnsa 3
-14.8864
Jurs Wpsa 1
19.3349
Jurs Wpsa 3
1.40291
Num Pi Bonds
0
Tcm Name En
Sandalwood
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
0.728
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.023
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
-8.92428
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
1.5404
Shadow Xyfrac
0.70075
Shadow Xzfrac
0.71212
Shadow Yzfrac
0.7238
Strain Energy
4.78
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
8.76609
Shadow Ylength
5.87753
Shadow Zlength
4.0812
Admet Bbb Level
4
Isomeric Smiles
C1[C@H](CN[C@@H]1C(=O)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
-4.92785
Admet Solubility
0.985
Canonical Smiles
C1C(CNC1C(=O)O)O
Herb Alias Names
L-Hydroxyproline51-35-4trans-4-Hydroxy-L-proline(2S,4R)-4-Hydroxypyrrolidine-2-carboxylic acidL-4-hydroxyprolinetrans-4-HydroxyprolineHyproH-Hyp-OHhydroxy-L-proline
Minimized Energy
18.54
Molecular Weight
131.060
Molecular Volume
104.95
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
0.159
Admet Ext Hepatotoxic
-8.03242
Admet Unknown Alog P98
0
Molecular Surface Area
131
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
10.7958
Fda Maximum Daily Dose (Fdamdd)
0.856
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.4587
Admet Ext Ppb Applicability#Mdpvalue
0.593059
Molecular Fractional Polar Surface Area
0.53
Admet Ext Hepatotoxic Applicability#Md
7.2833
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000101
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.986326
Quantitative Estimate Of Drug Likeness（Qed）
0.418