NP-MRD: Showing NP-Card for Valechlorin (NP0337797)

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Record Information

Version

2.0

Created at

2024-09-11 12:30:59 UTC

Updated at

2024-09-11 12:30:59 UTC

NP-MRD ID

NP0337797

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Valechlorin

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  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


  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

$$$$

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

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₁ClO₈

Average Mass

458.9300 Da

Monoisotopic Mass

458.17075 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not 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 Key

HHVCVAIASNFMBE-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.43	ChemAxon
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	111.82 m³·mol⁻¹	ChemAxon
Polarizability	47.22 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Valechlorin (NP0337797)

MOL for NP0337797 (Valechlorin)

3D MOL for NP0337797 (Valechlorin)

3D SDF for NP0337797 (Valechlorin)

3D-SDF for NP0337797 (Valechlorin)

PDB for NP0337797 (Valechlorin)

3D PDB for NP0337797 (Valechlorin)

SMILES for NP0337797 (Valechlorin)

INCHI for NP0337797 (Valechlorin)

Structure for NP0337797 (Valechlorin)

3D Structure for NP0337797 (Valechlorin)