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Showing NP-Card for Cleroindicin A (NP0083300)

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Record Information
Version2.0
Created at2022-04-29 04:20:48 UTC
Updated at2022-04-29 04:20:48 UTC
NP-MRD IDNP0083300
Secondary Accession NumbersNone
Natural Product Identification
Common NameCleroindicin A
Description(4S,7s)-1-oxaspiro[3.5]Nonan-7-ol belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. Cleroindicin A is found in Clerodendrum indicum . Based on a literature review very few articles have been published on (4s,7s)-1-oxaspiro[3.5]Nonan-7-ol.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0083300 (Cleroindicin A)


  Mrv1652304292206202D          

 10 11  0  0  0  0            999 V2000
    2.6459    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2334   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4084    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709    0.4125    0.0000 O   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  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  1  0  0  0
  1 10  1  1  0  0  0
M  END
Download

3D MOL for NP0083300 (Cleroindicin A)

     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.2189    0.2271    0.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    0.4963   -0.2211 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1216    0.8729    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605    0.9765    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8707   -0.3411    0.1175 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8759   -0.2631   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303    0.1318    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287   -0.7766    0.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -1.3505   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037   -0.6867   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -0.3163   -0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464    1.3985   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080    1.9023    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    0.1266    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673    1.2988    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133    1.7866   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1705   -1.2640   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216    0.5137   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845   -0.1330    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801    1.1860    0.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895   -1.8381    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173   -2.1515   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -1.4198   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044   -0.3763   -1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 10  1  0
 10  9  1  0
  9  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  5  8  1  1
  1 11  1  0
  2 12  1  6
 10 23  1  0
 10 24  1  0
  9 21  1  0
  9 22  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  4 15  1  0
  4 16  1  0
  3 13  1  0
  3 14  1  0
M  END
Download

3D SDF for NP0083300 (Cleroindicin A)


  Mrv1652304292206202D          

 10 11  0  0  0  0            999 V2000
    2.6459    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2334   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4084    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709    0.4125    0.0000 O   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  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  1  0  0  0
  1 10  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0083300

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1CC[C@]2(CCO2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c9-7-1-3-8(4-2-7)5-6-10-8/h7,9H,1-6H2/t7-,8+

> <INCHI_KEY>
XMOBSKGLTXGRTN-OCAPTIKFSA-N

> <FORMULA>
C8H14O2

> <MOLECULAR_WEIGHT>
142.198

> <EXACT_MASS>
142.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.997275617643059

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4s,7s)-1-oxaspiro[3.5]nonan-7-ol

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.34930494899999975

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.251868066633186

> <JCHEM_PKA_STRONGEST_BASIC>
-2.688632907654645

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
38.4822

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4s,7s)-1-oxaspiro[3.5]nonan-7-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0083300 (Cleroindicin A)

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PDB for NP0083300 (Cleroindicin A)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       4.939   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.169  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.629  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.859   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.629   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.169   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.770  -0.319   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.319   0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.770   1.859   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.479   0.770   0.000  0.00  0.00           O+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7    9                                             
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    1                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END

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3D PDB for NP0083300 (Cleroindicin A)
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SMILES for NP0083300 (Cleroindicin A)
O[C@H]1CC[C@]2(CCO2)CC1
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INCHI for NP0083300 (Cleroindicin A)
InChI=1S/C8H14O2/c9-7-1-3-8(4-2-7)5-6-10-8/h7,9H,1-6H2/t7-,8+
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H14O2
Average Mass142.1980 Da
Monoisotopic Mass142.09938 Da
IUPAC Name(4s,7s)-1-oxaspiro[3.5]nonan-7-ol
Traditional Name(4s,7s)-1-oxaspiro[3.5]nonan-7-ol
CAS Registry NumberNot Available
SMILES
O[C@H]1CC[C@]2(CCO2)CC1
InChI Identifier
InChI=1S/C8H14O2/c9-7-1-3-8(4-2-7)5-6-10-8/h7,9H,1-6H2/t7-,8+
InChI KeyXMOBSKGLTXGRTN-OCAPTIKFSA-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
Clerodendrum indicumPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentCyclic alcohols and derivatives  
Alternative Parents
Substituents
  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Oxetane
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP0.57ALOGPS
logP0.35ChemAxon
logS-0.77ALOGPS
pKa (Strongest Acidic)15.25ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity38.48 m³·mol⁻¹ChemAxon
Polarizability16 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28291556  
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