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Herb: 5Ingredient: 1Target: 7Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14625
- Core Entity Id
- 19421
- Source Entity Count
- 1
- Preferred Name
- Cis-4-hydroxyproline
- Name En
- Pubchem Id
- 440015
- Smiles Canonical
- C1C(CNC1C(=O)O)O
- Molecular Formula
- C5H9NO3
- Molecular Weight
- 131.1310
- Inchikey
- PMMYEEVYMWASQN-IMJSIDKUSA-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-/m0/s1
- Isomeric Smiles
- C1[C@@H](CN[C@@H]1C(=O)O)O
- Cas Id
- 618-27-9
- Ob Score
- 83.5507
- 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
- 106.6700
- Alogp
- -3.9340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cis-4-Hydroxy-L-Proline
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cis-4-Hydroxy-L-Proline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cis-4-Hydroxyproline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cis-4-hydroxy-l-proline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cis-4-hydroxy-l-proline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cis-4-hydroxyproline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cis-4-hydroxyproline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cis-4-Hydroxy-L-proline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cis-4-Hydroxy-L-proline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cis-4-Hydroxyproline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cis-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
Sanda lwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-4-hydroxy-2-pyrrolidinecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-4-hydroxypyrrolidine-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-4-oxidanylpyrrolidine-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,4S)-(-)-4-Hydroxy-2-pyrrolidine carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,4S)-4-hydroxyproline
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,4S)-4-hydroxypyrrolidine-2-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,4S)-4-hydroxypyrrolidine-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,4S)-4-hydroxypyrrolidine-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S)-4-hydroxy-L-proline
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S)-4-hydroxy-L-proline
Role
alias
Source
HERB_v2
Preferred
No
Name
(5S)-5-CARBOXY-3-HYDROXYPYRROLIDIN-3-YL
Role
alias
Source
TCMBank
Preferred
No
Name
1599456-27-5
Role
alias
Source
TCMBank
Preferred
No
Name
30724-02-8
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-L-proline, (Z)-
Role
alias
Source
TCMBank
Preferred
No
Name
4-cis-Hydroxy-L-proline
Role
alias
Source
TCMBank
Preferred
No
Name
4-hydroxyproline
Role
alias
Source
TCMBank
Preferred
No
Name
4hydroxy-l-proline
Role
alias
Source
TCMBank
Preferred
No
Name
56248_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
61748-69-4
Role
alias
Source
TCMBank
Preferred
No
Name
618-27-9
Role
alias
Source
HERB_v2
Preferred
No
Name
618-27-9
Role
alias
Source
TCMBank
Preferred
No
Name
618-27-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
A820581
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L2BG7
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q5R4Z
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030230112
Role
alias
Source
TCMBank
Preferred
No
Name
AS-10781
Role
alias
Source
TCMBank
Preferred
No
Name
BG00900691
Role
alias
Source
TCMBank
Preferred
No
Name
C03441
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18240
Role
alias
Source
TCMBank
Preferred
No
Name
CTK5C9109
Role
alias
Source
TCMBank
Preferred
No
Name
H-CIS-HYP-OH
Role
alias
Source
itcmdb_public
Preferred
No
Name
H-CIS-HYP-OH
Role
alias
Source
HERB_v2
Preferred
No
Name
H1637_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
I11-0279
Role
alias
Source
TCMBank
Preferred
No
Name
L-4-Hydroxy-2-pyrrolidine-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
L-4-hydroxy-proline
Role
alias
Source
TCMBank
Preferred
No
Name
L-Hydroxyproline
Role
alias
Source
TCMBank
Preferred
No
Name
L-Proline, 4-hydroxy-, (4S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
L-Proline, 4-hydroxy-, (4S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Proline, 4-hydroxy-, cis-
Role
alias
Source
TCMBank
Preferred
No
Name
L-Proline, allo-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
L-Proline, allo-hydroxy-, cis
Role
alias
Source
TCMBank
Preferred
No
Name
L-allo-hydroxyproline
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-allo-hydroxyproline
Role
alias
Source
HERB_v2
Preferred
No
Name
L-cis-4-hydroxyproline
Role
alias
Source
HERB_v2
Preferred
No
Name
L-cis-4-hydroxyproline
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-003-990-096
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 206274
Role
alias
Source
TCMBank
Preferred
No
Name
PMMYEEVYMWASQN-BKLSDQPFSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Proline, 4-allo-hydroxy-, L-
Role
alias
Source
TCMBank
Preferred
No
Name
Proline, 4-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL21184
Role
alias
Source
TCMBank
Preferred
No
Name
TX-012051
Role
alias
Source
TCMBank
Preferred
No
Name
The (R)-4-hydroxy L-isomer has been assumedunless otherwise specified or implied in the original document and is indexed at L-Proline,4-hydroxy-,(4R)- [51-35-4]. When synthetichydroxyproline has been clearly indicated in theoriginal document,the 4-hydroxy
Role
alias
Source
TCMBank
Preferred
No
Name
allo-4-Hydroxy-L-proline
Role
alias
Source
HERB_v2
Preferred
No
Name
allo-4-Hydroxy-L-proline
Role
alias
Source
itcmdb_public
Preferred
No
Name
allo-4-Hydroxyproline
Role
alias
Source
TCMBank
Preferred
No
Name
allo-L-Hydroxyproline
Role
alias
Source
TCMBank
Preferred
No
Name
allo-hydroxy-L-Proline
Role
alias
Source
TCMBank
Preferred
No
Name
cis-4-Hydroxy-L-proline
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-4-Hydroxy-L-proline
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-4-hydroxy-l-pro
Role
alias
Source
TCMBank
Preferred
No
Name
cis-4-hydroxyproline
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-4-hydroxyproline
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Hydroxyproline
Role
alias
Source
TCMBank
Preferred
No
Name
cis-Proline, 4-allo-hydroxy-, L-
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Cis-4-Hydroxy-L-Proline檀香TAN XIANGSanda lwood(2S)-4-hydroxy-2-pyrrolidinecarboxylic acid(2S)-4-hydroxypyrrolidine-2-carboxylic acid(2S)-4-oxidanylpyrrolidine-2-carboxylic acid(2S,4S)-(-)-4-Hydroxy-2-pyrrolidine carboxylic acid(2S,4S)-4-hydroxyproline(2S,4S)-4-hydroxypyrrolidine-2-carboxylic acid(4S)-4-hydroxy-L-proline(5S)-5-CARBOXY-3-HYDROXYPYRROLIDIN-3-YL1599456-27-530724-02-84-Hydroxy-L-proline, (Z)-4-cis-Hydroxy-L-proline4-hydroxyproline4hydroxy-l-proline56248_FLUKA61748-69-4618-27-9A820581AC1L2BG7AC1Q5R4ZAKOS030230112AS-10781BG00900691C03441CHEBI:18240CTK5C9109H-CIS-HYP-OHH1637_SIGMAI11-0279L-4-Hydroxy-2-pyrrolidine-carboxylic acidL-4-hydroxy-prolineL-HydroxyprolineL-Proline, 4-hydroxy-, (4S)-L-Proline, 4-hydroxy-, cis-L-Proline, allo-hydroxy-L-Proline, allo-hydroxy-, cisL-allo-hydroxyprolineL-cis-4-hydroxyprolineMolPort-003-990-096NSC 206274PMMYEEVYMWASQN-BKLSDQPFSA-NProline, 4-allo-hydroxy-, L-Proline, 4-hydroxy-SCHEMBL21184TX-012051The (R)-4-hydroxy L-isomer has been assumedunless otherwise specified or implied in the original document and is indexed at L-Proline,4-hydroxy-,(4R)- [51-35-4]. When synthetichydroxyproline has been clearly indicated in theoriginal document,the 4-hydroxyallo-4-Hydroxy-L-prolineallo-4-Hydroxyprolineallo-L-Hydroxyprolineallo-hydroxy-L-Prolinecis-4-hydroxy-l-procis-Hydroxyprolinecis-Proline, 4-allo-hydroxy-, L-
Cross References
Trusted external identifiers retained for this final record.
Cas
618-27-9
Herb
HBIN020782HBIN020785
Npass
NPC154064
Tcmid
10658
Tcmsp
MOL007579
Sym Map
SMIT08988SMIT15905
Pub Chem
440015692486971054
Tcmbank
TCMBANKIN009906TCMBANKIN010410TCMBANKIN056156
Etcm Ingredient
cis-4-Hydroxy-L-prolinecis-4-Hydroxyproline
Itcmdb Generated
ITX-INGREDIENT-1959089E7F76ITX-INGREDIENT-4576ECB3C16DITX-INGREDIENT-76DCF053CE3D
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-/m0/s1
Mol Wt
131.131
Pmi X
19.5206
Cas Id
618-27-9
Energy
20.03
Sc 3 C
3
Sc 3 P
13
Smiles
C1C(CNC1C(=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,v2
Alog P Mr
23.961
Chi 3 Ch
0
Dipole X
2.05918
Dipole Y
0.50624
Dipole Z
-0.7447
Iac Mean
1.67582
In Ch Ikey
PMMYEEVYMWASQN-IMJSIDKUSA-N
Is Chiral
0
Ob Score
83.55068283.5506821483.551
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
0.3418
Jurs Rncg
0.30353
Jurs Rncs
15.6107
Jurs Rpcg
0.59584
Jurs Rpcs
5.18081
Jurs Rpsa
0.65819
Jurs Sasa
268.512
Jurs Tasa
91.7799
Jurs Tpsa
176.732
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
36.0219
Shadow Xz
25.5479
Shadow Yz
16.9829
Shadow Nu
2.08883
Tcm Name2
TAN XIANG
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/4165.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.24746
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
-122.63
Jurs Dpsa 3
60.3488
Jurs Fnsa 1
0.72835
Jurs Fnsa 2
-0.93994
Jurs Fnsa 3
-0.20523
Jurs Fpsa 1
0.27164
Jurs Fpsa 2
0.12562
Jurs Fpsa 3
0.01952
Jurs Pnsa 1
195.571
Jurs Pnsa 2
-252.384
Jurs Pnsa 3
-55.1058
Jurs Ppsa 1
72.9409
Jurs Ppsa 3
5.24306
Jurs Wnsa 1
52.5131
Jurs Wnsa 2
-67.7681
Jurs Wnsa 3
-14.7966
Jurs Wpsa 1
19.5855
Jurs Wpsa 3
1.40782
Num Pi Bonds
0
Tcm Name En
Sanda lwood
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
1.5388
Shadow Xyfrac
0.70757
Shadow Xzfrac
0.71969
Shadow Yzfrac
0.69682
Strain Energy
4
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
8.61102
Shadow Ylength
5.91205
Shadow Zlength
4.12239
Admet Bbb Level
4
Isomeric Smiles
C1[C@@H](CN[C@@H]1C(=O)O)O
Molecular Savol
245.807
Molecule Weight
131.15
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
618-27-9(2S,4S)-4-hydroxypyrrolidine-2-carboxylic acidL-Proline, 4-hydroxy-, (4S)-cis-4-hydroxyproline(4S)-4-hydroxy-L-prolineL-cis-4-hydroxyprolineallo-4-Hydroxy-L-prolineL-allo-hydroxyprolineH-CIS-HYP-OH
Minimized Energy
16.03
Molecular Weight
131.060
Molecular Volume
106.67
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)
0.685
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