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Showing NP-Card for Colupdox a (NP0338256)

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Record Information
Version2.0
Created at2024-09-11 14:36:52 UTC
Updated at2024-09-11 14:36:52 UTC
NP-MRD IDNP0338256
Secondary Accession NumbersNone
Natural Product Identification
Common NameColupdox a
DescriptionColupdox a belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on Colupdox a.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338256 (Colupdox a)


  Mrv2104 05262317092D          

 31 33  0  0  0  0            999 V2000
   -1.0387    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    4.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145   -1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    2.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850    3.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15 11  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  2  0  0  0  0
 22 15  2  0  0  0  0
 23  5  1  0  0  0  0
 23  6  1  0  0  0  0
 23 17  1  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 24 16  1  0  0  0  0
 25 10  1  0  0  0  0
 25 12  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 19  2  0  0  0  0
 27 20  2  0  0  0  0
 28 21  1  0  0  0  0
 29 23  1  0  0  0  0
 30 17  1  0  0  0  0
 30 22  1  0  0  0  0
 31 16  1  0  0  0  0
 31 24  1  0  0  0  0
M  END
Download

3D MOL for NP0338256 (Colupdox a)

Download
3D SDF for NP0338256 (Colupdox a)

  Mrv2104 05262317092D          

 31 33  0  0  0  0            999 V2000
   -1.0387    4.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824    4.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145   -1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988    3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5549    2.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850    3.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15 11  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 19 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  2  0  0  0  0
 22 15  2  0  0  0  0
 23  5  1  0  0  0  0
 23  6  1  0  0  0  0
 23 17  1  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 24 16  1  0  0  0  0
 25 10  1  0  0  0  0
 25 12  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 19  2  0  0  0  0
 27 20  2  0  0  0  0
 28 21  1  0  0  0  0
 29 23  1  0  0  0  0
 30 17  1  0  0  0  0
 30 22  1  0  0  0  0
 31 16  1  0  0  0  0
 31 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338256

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)C1=C(O)C2(CC=C(C)C)CC(OC2=C(CC2OC2(C)C)C1=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1/C25H36O6/c1-13(2)9-10-25-12-17(23(5,6)29)30-22(25)15(11-16-24(7,8)31-16)20(27)18(21(25)28)19(26)14(3)4/h9,14,16-17,28-29H,10-12H2,1-8H3

> <INCHI_KEY>
KXYBBCKZQBTXQB-UHFFFAOYNA-N

> <FORMULA>
C25H36O6

> <MOLECULAR_WEIGHT>
432.557

> <EXACT_MASS>
432.251188879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.22557552653262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-3a-(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)-2,3,3a,6-tetrahydro-1-benzofuran-6-one

> <JCHEM_LOGP>
3.442822126999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.307347935511514

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.07856322606177

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1020668822321382

> <JCHEM_POLAR_SURFACE_AREA>
96.36000000000001

> <JCHEM_REFRACTIVITY>
121.70599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-3a-(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338256 (Colupdox a)
Download
PDB for NP0338256 (Colupdox a)
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      -1.939   7.929   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.714   8.208   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.865   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.253   2.843   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.713   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.454  -3.331   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.814  -3.331   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.371   5.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.036   5.144   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.530  -0.237   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.532   7.302   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.864  -1.007   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.713   2.843   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.634  -2.341   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.198   5.923   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.530   5.923   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.713   4.383   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.404  -1.007   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   14                                                            
CONECT    5   23                                                            
CONECT    6   23                                                            
CONECT    7   24                                                            
CONECT    8   24                                                            
CONECT    9   10   13                                                       
CONECT   10    9   25                                                       
CONECT   11   15   16                                                       
CONECT   12   17   25                                                       
CONECT   13    1    2    9                                                  
CONECT   14    3    4   19                                                  
CONECT   15   11   20   22                                                  
CONECT   16   11   24   31                                                  
CONECT   17   12   23   30                                                  
CONECT   18   19   20   21                                                  
CONECT   19   14   18   26                                                  
CONECT   20   15   18   27                                                  
CONECT   21   18   25   28                                                  
CONECT   22   15   25   30                                                  
CONECT   23    5    6   17   29                                             
CONECT   24    7    8   16   31                                             
CONECT   25   10   12   21   22                                             
CONECT   26   19                                                            
CONECT   27   20                                                            
CONECT   28   21                                                            
CONECT   29   23                                                            
CONECT   30   17   22                                                       
CONECT   31   16   24                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

Download
3D PDB for NP0338256 (Colupdox a)
Download
SMILES for NP0338256 (Colupdox a)
CC(C)C(=O)C1=C(O)C2(CC=C(C)C)CC(OC2=C(CC2OC2(C)C)C1=O)C(C)(C)O
Download
INCHI for NP0338256 (Colupdox a)
InChI=1/C25H36O6/c1-13(2)9-10-25-12-17(23(5,6)29)30-22(25)15(11-16-24(7,8)31-16)20(27)18(21(25)28)19(26)14(3)4/h9,14,16-17,28-29H,10-12H2,1-8H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC25H36O6
Average Mass432.5570 Da
Monoisotopic Mass432.25119 Da
IUPAC Name7-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-3a-(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)-2,3,3a,6-tetrahydro-1-benzofuran-6-one
Traditional Name7-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxy-2-(2-hydroxypropan-2-yl)-3a-(3-methylbut-2-en-1-yl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one
CAS Registry NumberNot Available
SMILES
CC(C)C(=O)C1=C(O)C2(CC=C(C)C)CC(OC2=C(CC2OC2(C)C)C1=O)C(C)(C)O
InChI Identifier
InChI=1/C25H36O6/c1-13(2)9-10-25-12-17(23(5,6)29)30-22(25)15(11-16-24(7,8)31-16)20(27)18(21(25)28)19(26)14(3)4/h9,14,16-17,28-29H,10-12H2,1-8H3
InChI KeyKXYBBCKZQBTXQB-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassBenzofurans  
Sub ClassNot Available
Direct ParentBenzofurans  
Alternative Parents
Substituents
  • Benzofuran
    • 

  • Tertiary alcohol
    • 

  • Tetrahydrofuran
    • 

  • Vinylogous ester
    • 

  • Vinylogous acid
    • 

  • Ketone
    • 

  • Cyclic ketone
    • 

  • Dialkyl ether
    • 

  • Enol
    • 

  • Oxirane
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP3.44ChemAxon
pKa (Strongest Acidic)4.08ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area96.36 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity121.71 m³·mol⁻¹ChemAxon
Polarizability48.23 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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