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Showing NP-Card for Arundoin (NP0048097)

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Record Information
Version2.0
Created at2022-03-17 20:51:01 UTC
Updated at2022-03-17 20:51:02 UTC
NP-MRD IDNP0048097
Secondary Accession NumbersNone
Natural Product Identification
Common NameArundoin
DescriptionFernenol methyl ether belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Arundoin is found in Austroderia toetoe, Diospyros blancoi, Euphorbia supina and Saccharum spontaneum. Fernenol methyl ether is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048097 (Arundoin)


  Mrv0541 02241219552D          

 32 36  0  0  0  0            999 V2000
   -3.0224   -0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224   -1.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803   -1.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   -0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -1.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -1.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152    0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740    0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683   -0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152   -1.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747    0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    0.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207    0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -0.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -0.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -0.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995   -0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3995   -0.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7106    0.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8637    0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161    0.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 28  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
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
Download

3D MOL for NP0048097 (Arundoin)

Download
3D SDF for NP0048097 (Arundoin)

  Mrv0541 02241219552D          

 32 36  0  0  0  0            999 V2000
   -3.0224   -0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224   -1.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803   -1.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   -0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095   -1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -1.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3437   -1.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152    0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740    0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683   -0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152   -1.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8747    0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    0.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207    0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -0.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1748   -0.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -0.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995   -0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3995   -0.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7106    0.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8637    0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049    1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161    0.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 28  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
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048097

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CCC2(C)C(CCC3C2=CCC2(C)C4CCC(C(C)C)C4(C)CCC32C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3

> <INCHI_KEY>
MRNPHCMRIQYRFU-UHFFFAOYSA-N

> <FORMULA>
C31H52O

> <MOLECULAR_WEIGHT>
440.744

> <EXACT_MASS>
440.401816286

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
56.58446080877236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17-methoxy-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-12-ene

> <ALOGPS_LOGP>
7.58

> <JCHEM_LOGP>
8.033239314333333

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.126415556826106

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
136.732

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-isopropyl-17-methoxy-2,5,10,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-12-ene

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0048097 (Arundoin)
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PDB for NP0048097 (Arundoin)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.642  -0.499   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.642  -2.071   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.070  -2.357   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.356  -1.071   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.214   0.070   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.070   1.498   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.071  -2.642   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.785  -1.071   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.785  -2.213   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.642  -2.071   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.356  -0.785   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.499   0.356   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.214   1.784   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.642   1.784   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.498   0.642   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.927  -0.785   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.642  -2.357   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.499   1.356   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.071   1.356   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.071   0.213   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.785   1.784   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.928  -1.785   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.498  -1.643   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.926  -0.213   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.498  -0.213   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.212  -1.499   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.212  -0.643   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.926   0.213   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.212   1.784   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.356   1.928   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.070   1.070   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.784   2.642   0.000  0.00  0.00           C+0
CONECT    1    2    5   28                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    1    4    6   18                                             
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    4    7    9   20                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   31                                                  
CONECT   16   11   15   17   22                                             
CONECT   17   16                                                            
CONECT   18    5   19                                                       
CONECT   19   18   20                                                       
CONECT   20    8   12   19   21                                             
CONECT   21   20                                                            
CONECT   22   16   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28    1   27   29                                                  
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   15   24   30   32                                             
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

Download
3D PDB for NP0048097 (Arundoin)
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SMILES for NP0048097 (Arundoin)
COC1CCC2(C)C(CCC3C2=CCC2(C)C4CCC(C(C)C)C4(C)CCC32C)C1(C)C
Download
INCHI for NP0048097 (Arundoin)
InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC31H52O
Average Mass440.7440 Da
Monoisotopic Mass440.40182 Da
IUPAC Name17-methoxy-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-12-ene
Traditional Name6-isopropyl-17-methoxy-2,5,10,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-12-ene
CAS Registry Number4555-56-0
SMILES
COC1CCC2(C)C(CCC3C2=CCC2(C)C4CCC(C(C)C)C4(C)CCC32C)C1(C)C
InChI Identifier
InChI=1S/C31H52O/c1-20(2)21-10-13-25-29(21,6)18-19-30(7)23-11-12-24-27(3,4)26(32-9)15-16-28(24,5)22(23)14-17-31(25,30)8/h14,20-21,23-26H,10-13,15-19H2,1-9H3
InChI KeyMRNPHCMRIQYRFU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Austroderia toetoeLOTUS Database
Diospyros blancoiLOTUS Database
Euphorbia supinaLOTUS Database
Oryza sativaFooDB
Saccharum spontaneumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Steroid
    • 

  • Delta-5-steroid
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP7.58ALOGPS
logP8.03ChemAxon
logS-7.5ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity136.73 m³·mol⁻¹ChemAxon
Polarizability56.58 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound623592  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available