Np mrd loader

Showing NP-Card for Valechlorin (NP0337797)

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Record Information
Version2.0
Created at2024-09-11 12:30:59 UTC
Updated at2024-09-11 12:30:59 UTC
NP-MRD IDNP0337797
Secondary Accession NumbersNone
Natural Product Identification
Common NameValechlorin
Description Based on a literature review very few articles have been published on Valechlorin.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337797 (Valechlorin)


  Mrv2104 05262315032D          

 31 32  0  0  0  0            999 V2000
   -0.1195    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -0.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043    0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    1.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    3.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -1.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   -2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   -3.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230   -1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522   -1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4870   -1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -2.2546    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6276    1.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522    1.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
Download

3D MOL for NP0337797 (Valechlorin)

Download
3D SDF for NP0337797 (Valechlorin)

  Mrv2104 05262315032D          

 31 32  0  0  0  0            999 V2000
   -0.1195    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -0.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043    0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908   -0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    1.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    3.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936    3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -1.8546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   -2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082   -3.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230   -1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522   -1.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -1.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -2.2546    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153   -0.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522    0.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6276    1.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153    2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522    1.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337797

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)OC1C=C2C(C(OC(=O)CC(C)C)OC=C2COC(C)=O)C1(O)CCl

> <INCHI_IDENTIFIER>
InChI=1/C22H31ClO8/c1-12(2)6-18(25)30-17-8-16-15(9-28-14(5)24)10-29-21(20(16)22(17,27)11-23)31-19(26)7-13(3)4/h8,10,12-13,17,20-21,27H,6-7,9,11H2,1-5H3

> <INCHI_KEY>
HHVCVAIASNFMBE-UHFFFAOYNA-N

> <FORMULA>
C22H31ClO8

> <MOLECULAR_WEIGHT>
458.93

> <EXACT_MASS>
458.1707457

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.22315393420817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(acetyloxy)methyl]-7-(chloromethyl)-7-hydroxy-1-[(3-methylbutanoyl)oxy]-1H,6H,7H,7aH-cyclopenta[c]pyran-6-yl 3-methylbutanoate

> <JCHEM_LOGP>
2.4294117379999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.581411082345824

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8566906195878334

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
111.81499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[(acetyloxy)methyl]-7-(chloromethyl)-7-hydroxy-1-[(3-methylbutanoyl)oxy]-1H,6H,7aH-cyclopenta[c]pyran-6-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337797 (Valechlorin)
Download
PDB for NP0337797 (Valechlorin)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.223   0.386   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.223  -1.153   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.108  -1.923   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.437  -1.153   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.437   0.386   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.108   1.153   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.688   0.863   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.596  -0.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.688  -1.633   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.108   2.692   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.442   3.462   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.442   5.001   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.776   5.771   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.108   5.771   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.108  -3.462   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.442  -4.232   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.442  -5.771   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.776  -3.462   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.110  -4.232   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.444  -3.462   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.110  -5.771   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.290  -3.121   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.776  -2.720   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0      -2.378  -4.209   0.000  0.00  0.00          Cl+0
HETATM   25  O   UNK     0      -4.135  -0.383   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.905   0.950   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.444   0.950   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.135   2.284   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.905   3.619   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.135   4.952   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.444   3.619   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3    9                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5   10                                                  
CONECT    7    1    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    2    8   22   23                                             
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    3   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    9                                                            
CONECT   23    9   24                                                       
CONECT   24   23                                                            
CONECT   25    8   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

Download
3D PDB for NP0337797 (Valechlorin)
Download
SMILES for NP0337797 (Valechlorin)
CC(C)CC(=O)OC1C=C2C(C(OC(=O)CC(C)C)OC=C2COC(C)=O)C1(O)CCl
Download
INCHI for NP0337797 (Valechlorin)
InChI=1/C22H31ClO8/c1-12(2)6-18(25)30-17-8-16-15(9-28-14(5)24)10-29-21(20(16)22(17,27)11-23)31-19(26)7-13(3)4/h8,10,12-13,17,20-21,27H,6-7,9,11H2,1-5H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC22H31ClO8
Average Mass458.9300 Da
Monoisotopic Mass458.17075 Da
IUPAC Name4-[(acetyloxy)methyl]-7-(chloromethyl)-7-hydroxy-1-[(3-methylbutanoyl)oxy]-1H,6H,7H,7aH-cyclopenta[c]pyran-6-yl 3-methylbutanoate
Traditional Name4-[(acetyloxy)methyl]-7-(chloromethyl)-7-hydroxy-1-[(3-methylbutanoyl)oxy]-1H,6H,7aH-cyclopenta[c]pyran-6-yl 3-methylbutanoate
CAS Registry NumberNot Available
SMILES
CC(C)CC(=O)OC1C=C2C(C(OC(=O)CC(C)C)OC=C2COC(C)=O)C1(O)CCl
InChI Identifier
InChI=1/C22H31ClO8/c1-12(2)6-18(25)30-17-8-16-15(9-28-14(5)24)10-29-21(20(16)22(17,27)11-23)31-19(26)7-13(3)4/h8,10,12-13,17,20-21,27H,6-7,9,11H2,1-5H3
InChI KeyHHVCVAIASNFMBE-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.43ChemAxon
pKa (Strongest Acidic)12.58ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area108.36 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity111.82 m³·mol⁻¹ChemAxon
Polarizability47.22 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available