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Showing NP-Card for Colupox a (NP0336773)

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Record Information
Version2.0
Created at2024-09-11 07:46:03 UTC
Updated at2024-09-11 07:46:03 UTC
NP-MRD IDNP0336773
Secondary Accession NumbersNone
Natural Product Identification
Common NameColupox a
DescriptionColupox 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 Colupox a.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336773 (Colupox a)


  Mrv2104 05262310182D          

 30 31  0  0  0  0            999 V2000
    1.5738    2.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    2.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593   -2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -0.6979    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
    1.8219    1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647   -1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    1.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -1.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    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
    1.3556    0.1271    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
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  2  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18 13  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  2  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 23 19  2  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 24 18  1  0  0  0  0
 25 11  1  0  0  0  0
 25 12  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 20  2  0  0  0  0
 27 22  2  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 18  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
Download

3D MOL for NP0336773 (Colupox a)

Download
3D SDF for NP0336773 (Colupox a)

  Mrv2104 05262310182D          

 30 31  0  0  0  0            999 V2000
    1.5738    2.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    2.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593   -2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2784   -0.6979    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
    1.8219    1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647   -1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3522    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041    1.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -1.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    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
    1.3556    0.1271    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
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  2  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  2  0  0  0  0
 16  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17 13  1  0  0  0  0
 18 13  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  2  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 23 19  2  0  0  0  0
 24  7  1  0  0  0  0
 24  8  1  0  0  0  0
 24 18  1  0  0  0  0
 25 11  1  0  0  0  0
 25 12  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 20  2  0  0  0  0
 27 22  2  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 18  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336773

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C2=C1OC(C2)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1/C25H36O5/c1-14(2)9-11-25(12-10-15(3)4)22(27)17-13-18(24(7,8)29)30-21(17)19(23(25)28)20(26)16(5)6/h9-10,16,18,28-29H,11-13H2,1-8H3

> <INCHI_KEY>
PJJKEFBNTHAOBF-UHFFFAOYNA-N

> <FORMULA>
C25H36O5

> <MOLECULAR_WEIGHT>
416.558

> <EXACT_MASS>
416.256274259

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
47.57059653064742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-bis(3-methylbut-2-en-1-yl)-7-(2-methylpropanoyl)-2,3,4,5-tetrahydro-1-benzofuran-4-one

> <JCHEM_LOGP>
4.421557365333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.321858400990568

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.768028188461095

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1064761652936803

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
122.86849999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-bis(3-methylbut-2-en-1-yl)-7-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336773 (Colupox a)
Download
PDB for NP0336773 (Colupox 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       2.938   4.721   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.444   3.809   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.951  -3.962   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.414  -1.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.137  -4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197  -6.693   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.253  -1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.713  -2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.401   2.094   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.907  -2.247   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.391   0.914   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.381  -0.800   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.928   3.541   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.424  -2.515   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197  -5.153   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.530  -4.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.713  -1.303   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.864  -5.153   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.198  -2.843   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.713   0.237   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.268  -2.549   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5   16                                                            
CONECT    6   16                                                            
CONECT    7   24                                                            
CONECT    8   24                                                            
CONECT    9   11   14                                                       
CONECT   10   12   15                                                       
CONECT   11    9   25                                                       
CONECT   12   10   25                                                       
CONECT   13   17   18                                                       
CONECT   14    1    2    9                                                  
CONECT   15    3    4   10                                                  
CONECT   16    5    6   20                                                  
CONECT   17   13   21   22                                                  
CONECT   18   13   24   30                                                  
CONECT   19   20   21   23                                                  
CONECT   20   16   19   26                                                  
CONECT   21   17   19   30                                                  
CONECT   22   17   25   27                                                  
CONECT   23   19   25   28                                                  
CONECT   24    7    8   18   29                                             
CONECT   25   11   12   22   23                                             
CONECT   26   20                                                            
CONECT   27   22                                                            
CONECT   28   23                                                            
CONECT   29   24                                                            
CONECT   30   18   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

Download
3D PDB for NP0336773 (Colupox a)
Download
SMILES for NP0336773 (Colupox a)
CC(C)C(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C2=C1OC(C2)C(C)(C)O
Download
INCHI for NP0336773 (Colupox a)
InChI=1/C25H36O5/c1-14(2)9-11-25(12-10-15(3)4)22(27)17-13-18(24(7,8)29)30-21(17)19(23(25)28)20(26)16(5)6/h9-10,16,18,28-29H,11-13H2,1-8H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC25H36O5
Average Mass416.5580 Da
Monoisotopic Mass416.25627 Da
IUPAC Name6-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-bis(3-methylbut-2-en-1-yl)-7-(2-methylpropanoyl)-2,3,4,5-tetrahydro-1-benzofuran-4-one
Traditional Name6-hydroxy-2-(2-hydroxypropan-2-yl)-5,5-bis(3-methylbut-2-en-1-yl)-7-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4-one
CAS Registry NumberNot Available
SMILES
CC(C)C(=O)C1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C2=C1OC(C2)C(C)(C)O
InChI Identifier
InChI=1/C25H36O5/c1-14(2)9-11-25(12-10-15(3)4)22(27)17-13-18(24(7,8)29)30-21(17)19(23(25)28)20(26)16(5)6/h9-10,16,18,28-29H,11-13H2,1-8H3
InChI KeyPJJKEFBNTHAOBF-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
    • 

  • Vinylogous ester
    • 

  • Vinylogous acid
    • 

  • Tertiary alcohol
    • 

  • Dihydrofuran
    • 

  • Ketone
    • 

  • Oxacycle
    • 

  • Enol
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP4.42ChemAxon
pKa (Strongest Acidic)8.77ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity122.87 m³·mol⁻¹ChemAxon
Polarizability47.57 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