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Showing NP-Card for Masticadienediol (NP0337619)

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Record Information
Version2.0
Created at2024-09-11 11:38:29 UTC
Updated at2024-09-11 11:38:29 UTC
NP-MRD IDNP0337619
Secondary Accession NumbersNone
Natural Product Identification
Common NameMasticadienediol
DescriptionMasticadienediol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Masticadienediol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337619 (Masticadienediol)


  Mrv2104 05262314102D          

 32 35  0  0  0  0            999 V2000
   -3.6036   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625   -1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192   -1.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768   -2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768    0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    1.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725    1.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035    1.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192    2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035    1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192    0.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
Download

3D MOL for NP0337619 (Masticadienediol)

Download
3D SDF for NP0337619 (Masticadienediol)

  Mrv2104 05262314102D          

 32 35  0  0  0  0            999 V2000
   -3.6036   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895   -1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8895    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625   -1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -1.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3192   -1.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023   -2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768   -2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768    0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    1.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571    2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725    1.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035    1.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192    2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035    1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192    0.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337619

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC\C=C(\C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1/C30H50O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,21-23,25-26,31-32H,8,10,12-19H2,1-7H3/b20-9-

> <INCHI_KEY>
WCSYVWJCJYEXKL-UKWGHVSLNA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.728

> <EXACT_MASS>
442.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
55.139292505883425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(5Z)-7-hydroxy-6-methylhept-5-en-2-yl]-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol

> <JCHEM_LOGP>
6.469559189

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.554178983383924

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.64402356141891

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8068021126678708

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
136.58599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[(5Z)-7-hydroxy-6-methylhept-5-en-2-yl]-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,5H,5aH,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337619 (Masticadienediol)
Download
PDB for NP0337619 (Masticadienediol)
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      -6.727  -0.718   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.727  -2.259   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.394  -3.029   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.063  -2.259   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.063  -0.718   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.394   0.050   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.730  -3.029   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.400  -2.259   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.400  -0.718   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.730   0.050   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.072   0.050   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.072   1.583   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.400   2.349   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.730   1.583   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.384  -0.422   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.281   0.818   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.384   2.054   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.063  -3.029   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.164  -4.365   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.623  -4.365   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.063   0.823   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.072  -1.491   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.072   3.125   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.384   3.595   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.720   4.365   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.055   3.595   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.391   4.365   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.727   3.595   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.063   4.365   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.049   4.365   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.727   2.054   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.063   1.283   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4   19   20                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   21                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   22                                             
CONECT   12   11   13   17   23                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   24                                                  
CONECT   18    2                                                            
CONECT   19    3                                                            
CONECT   20    3                                                            
CONECT   21    5                                                            
CONECT   22   11                                                            
CONECT   23   12                                                            
CONECT   24   17   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28                                                            
CONECT   30   24                                                            
CONECT   31   28   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

Download
3D PDB for NP0337619 (Masticadienediol)
Download
SMILES for NP0337619 (Masticadienediol)
CC(CC\C=C(\C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C
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INCHI for NP0337619 (Masticadienediol)
InChI=1/C30H50O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,21-23,25-26,31-32H,8,10,12-19H2,1-7H3/b20-9-
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View in JSmol
SynonymsNot Available
Chemical FormulaC30H50O2
Average Mass442.7280 Da
Monoisotopic Mass442.38108 Da
IUPAC Name1-[(5Z)-7-hydroxy-6-methylhept-5-en-2-yl]-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol
Traditional Name1-[(5Z)-7-hydroxy-6-methylhept-5-en-2-yl]-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,5H,5aH,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-ol
CAS Registry NumberNot Available
SMILES
CC(CC\C=C(\C)CO)C1CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C
InChI Identifier
InChI=1/C30H50O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,21-23,25-26,31-32H,8,10,12-19H2,1-7H3/b20-9-
InChI KeyWCSYVWJCJYEXKL-UKWGHVSLNA-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 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
    • 

  • 26-hydroxysteroid
    • 

  • Dihydroxy bile acid, alcohol, or derivatives
    • 

  • Cholane-skeleton
    • 

  • Hydroxy bile acid, alcohol, or derivatives
    • 

  • Bile acid, alcohol, or derivatives
    • 

  • 3-hydroxy-delta-7-steroid
    • 

  • 3-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Delta-7-steroid
    • 

  • Steroid
    • 

  • Fatty alcohol
    • 

  • Fatty acyl
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Primary alcohol
    • 

  • 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
logP6.47ChemAxon
pKa (Strongest Acidic)16.64ChemAxon
pKa (Strongest Basic)-0.81ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity136.59 m³·mol⁻¹ChemAxon
Polarizability55.14 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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