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Showing NP-Card for Chondrocole A (NP0057353)

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Record Information
Version2.0
Created at2022-04-28 02:48:49 UTC
Updated at2022-04-28 02:48:50 UTC
NP-MRD IDNP0057353
Secondary Accession NumbersNone
Natural Product Identification
Common NameChondrocole A
DescriptionChondrocole 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. Chondrocole A is found in Chondrococcus hornemannii and Ochtodes secundiramea. Based on a literature review very few articles have been published on Chondrocole A.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0057353 (Chondrocole A)


  Mrv1652304282204482D          

 13 14  0  0  1  0            999 V2000
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8179   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  1  9  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  1  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  2 13  1  6  0  0  0
M  END
Download

3D MOL for NP0057353 (Chondrocole A)

     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -1.1491   -0.9974   -1.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685    0.1023    0.0086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7184    0.1991    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924    1.3879   -0.6305 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5649    2.8436    0.4066 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6840    1.5577   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    0.2605   -0.5167 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7799    0.4035   -0.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720   -0.9531    0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980   -1.1918    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -0.4249    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3915   -0.1369    1.2197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0361   -1.4018    2.2700 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -0.6268   -2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217   -1.7862   -0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339   -1.5311   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176    0.6730    1.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767   -0.8518    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    0.6656   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1772    1.4649   -1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955    2.0462   -1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    2.2226    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724   -0.3681   -1.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760   -1.0681    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -1.5073   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -1.8094    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4351    0.8279    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12  2  1  0
 11  7  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  6
  6 21  1  0
  6 22  1  0
  7 23  1  6
  9 24  1  0
  9 25  1  0
 10 26  1  0
 12 27  1  1
M  END
Download

3D SDF for NP0057353 (Chondrocole A)


  Mrv1652304282204482D          

 13 14  0  0  1  0            999 V2000
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8179   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  1  9  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  1  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  2 13  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0057353

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)[C@@H](Br)C[C@H]2OCC=C2[C@@H]1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H14BrClO/c1-10(2)8(11)5-7-6(9(10)12)3-4-13-7/h3,7-9H,4-5H2,1-2H3/t7-,8+,9+/m1/s1

> <INCHI_KEY>
YHZJDEGDXGWSHO-VGMNWLOBSA-N

> <FORMULA>
C10H14BrClO

> <MOLECULAR_WEIGHT>
265.58

> <EXACT_MASS>
263.991656

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.11430773165326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,6S,7aR)-6-bromo-4-chloro-5,5-dimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
2.7467781296666667

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.201883293495788

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
58.3283

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,6S,7aR)-6-bromo-4-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0057353 (Chondrocole A)

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PDB for NP0057353 (Chondrocole A)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0       6.121  -2.310   0.000  0.00  0.00          Cl+0
HETATM   11  C   UNK     0       8.993  -0.054   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.270  -1.306   0.000  0.00  0.00           C+0
HETATM   13 Br   UNK     0       8.788   2.310   0.000  0.00  0.00          Br+0
CONECT    1    2    9                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4   11   12                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    1    5                                                  
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12    3                                                            
CONECT   13    2                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0057353 (Chondrocole A)
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SMILES for NP0057353 (Chondrocole A)
CC1(C)[C@@H](Br)C[C@H]2OCC=C2[C@@H]1Cl
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INCHI for NP0057353 (Chondrocole A)
InChI=1S/C10H14BrClO/c1-10(2)8(11)5-7-6(9(10)12)3-4-13-7/h3,7-9H,4-5H2,1-2H3/t7-,8+,9+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H14BrClO
Average Mass265.5800 Da
Monoisotopic Mass263.99166 Da
IUPAC Name(4S,6S,7aR)-6-bromo-4-chloro-5,5-dimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran
Traditional Name(4S,6S,7aR)-6-bromo-4-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran
CAS Registry NumberNot Available
SMILES
CC1(C)[C@@H](Br)C[C@H]2OCC=C2[C@@H]1Cl
InChI Identifier
InChI=1S/C10H14BrClO/c1-10(2)8(11)5-7-6(9(10)12)3-4-13-7/h3,7-9H,4-5H2,1-2H3/t7-,8+,9+/m1/s1
InChI KeyYHZJDEGDXGWSHO-VGMNWLOBSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Chondrococcus hornemanniiPlant
Ochtodes secundirameaLOTUS Database
Chemical Taxonomy
Description 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
    • 

  • Dihydrofuran
    • 

  • Oxacycle
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organochloride
    • 

  • Organobromide
    • 

  • Organohalogen compound
    • 

  • Alkyl halide
    • 

  • Alkyl chloride
    • 

  • Alkyl bromide
    • 

  • 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
logP3.98ALOGPS
logP2.75ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity58.33 m³·mol⁻¹ChemAxon
Polarizability23.11 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00010432  
Chemspider ID10236013  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21603634  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References