NP-MRD: Showing NP-Card for 3,5-dihydroxy-16-isopropyl-6,10,13-trimethyl-2-methylidene-4-oxotetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-5,9-dien-15-yl 3-hydroxy-3,5-dimethylheptanoate (NP0193957)

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Record Information

Version

2.0

Created at

2022-09-04 11:31:52 UTC

Updated at

2022-09-04 11:31:52 UTC

NP-MRD ID

NP0193957

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,5-dihydroxy-16-isopropyl-6,10,13-trimethyl-2-methylidene-4-oxotetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-5,9-dien-15-yl 3-hydroxy-3,5-dimethylheptanoate

Description

3,5-Dihydroxy-6,10,13-trimethyl-2-methylidene-4-oxo-16-(propan-2-yl)tetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]Octadeca-5,9-dien-15-yl 3-hydroxy-3,5-dimethylheptanoate belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. 3,5-dihydroxy-16-isopropyl-6,10,13-trimethyl-2-methylidene-4-oxotetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-5,9-dien-15-yl 3-hydroxy-3,5-dimethylheptanoate is found in Dictyochaeta simplex. 3,5-Dihydroxy-6,10,13-trimethyl-2-methylidene-4-oxo-16-(propan-2-yl)tetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]Octadeca-5,9-dien-15-yl 3-hydroxy-3,5-dimethylheptanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231522402D          

 40 43  0  0  0  0            999 V2000
   11.4417    3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6452    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0608    2.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2730    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2643    3.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6799    2.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0976    3.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2623    1.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0956    1.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2990    2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869    2.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147    1.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    2.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969    3.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6252    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902    1.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4751    2.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3107    0.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370    2.9997    0.0000 C   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
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 38 39  2  0  0  0  0
 35 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004231522402D          

 40 43  0  0  0  0            999 V2000
   11.4417    3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6452    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0608    2.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2730    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2643    3.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6799    2.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0976    3.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2623    1.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0956    1.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2990    2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0869    2.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147    1.5784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    2.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0969    3.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175    3.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203    2.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877    1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2761    1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179    0.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902    1.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965    0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937    1.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266    1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824    2.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4973    3.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    3.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    4.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751    2.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875    1.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277    1.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    1.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107    0.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370    2.9997    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  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 17  1  0  0  0  0
 17 18  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
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  4  0  0  0
 32 33  2  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  2  0  0  0  0
 35 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0193957

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CC(C)(O)CC(=O)OC1CC2(C)CC3C(CC2C1C(C)C)C(=C)C1(O)C(CC=C3C)C(C)=C(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O6/c1-10-19(4)14-33(9,38)17-28(35)40-27-16-32(8)15-24-20(5)11-12-25-21(6)30(36)31(37)34(25,39)22(7)23(24)13-26(32)29(27)18(2)3/h11,18-19,23-27,29,36,38-39H,7,10,12-17H2,1-6,8-9H3

> <INCHI_KEY>
XCBZBPKHZFIJGF-UHFFFAOYSA-N

> <FORMULA>
C34H52O6

> <MOLECULAR_WEIGHT>
556.784

> <EXACT_MASS>
556.376389394

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
65.29616545474035

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dihydroxy-6,10,13-trimethyl-2-methylidene-4-oxo-16-(propan-2-yl)tetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-5,9-dien-15-yl 3-hydroxy-3,5-dimethylheptanoate

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
5.882988689666668

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.596392319794337

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.654146341143628

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8939342052833332

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
158.80520000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-16-isopropyl-6,10,13-trimethyl-2-methylidene-4-oxotetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-5,9-dien-15-yl 3-hydroxy-3,5-dimethylheptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      21.358   6.091   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.871   6.492   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.780   5.405   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.176   3.917   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.293   5.807   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.203   4.719   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.115   5.810   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.290   3.629   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.112   3.632   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.625   4.033   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.229   5.522   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.534   2.946   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.047   3.348   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.498   4.786   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.960   4.708   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.514   6.145   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.873   5.799   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.385   5.403   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.983   3.916   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.070   2.825   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.559   3.221   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.849   2.380   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.927   0.842   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.298   0.141   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.634   0.006   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.648   3.148   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.847   1.621   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.162   3.550   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.596   2.072   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.394   4.885   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.795   6.371   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.130   7.139   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.617   6.738   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.556   7.958   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.887   4.567   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.723   3.036   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.612   2.268   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.129   2.407   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.447   0.900   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.256   5.599   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17   21                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   33                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   15   22                                                  
CONECT   22   21   13   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   19   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   38                                             
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   18   34                                                  
CONECT   34   33                                                            
CONECT   35   30   36   40                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   28   39                                                  
CONECT   39   38                                                            
CONECT   40   35                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
3,5-Dihydroxy-6,10,13-trimethyl-2-methylidene-4-oxo-16-(propan-2-yl)tetracyclo[9.7.0.0,.0,]octadeca-5,9-dien-15-yl 3-hydroxy-3,5-dimethylheptanoic acid	Generator
3,5-Dihydroxy-6,10,13-trimethyl-2-methylidene-4-oxo-16-(propan-2-yl)tetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-5,9-dien-15-yl 3-hydroxy-3,5-dimethylheptanoic acid	Generator

Chemical Formula

C₃₄H₅₂O₆

Average Mass

556.7840 Da

Monoisotopic Mass

556.37639 Da

IUPAC Name

3,5-dihydroxy-6,10,13-trimethyl-2-methylidene-4-oxo-16-(propan-2-yl)tetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-5,9-dien-15-yl 3-hydroxy-3,5-dimethylheptanoate

Traditional Name

3,5-dihydroxy-16-isopropyl-6,10,13-trimethyl-2-methylidene-4-oxotetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-5,9-dien-15-yl 3-hydroxy-3,5-dimethylheptanoate

CAS Registry Number

Not Available

SMILES

CCC(C)CC(C)(O)CC(=O)OC1CC2(C)CC3C(CC2C1C(C)C)C(=C)C1(O)C(CC=C3C)C(C)=C(O)C1=O

InChI Identifier

InChI=1S/C34H52O6/c1-10-19(4)14-33(9,38)17-28(35)40-27-16-32(8)15-24-20(5)11-12-25-21(6)30(36)31(37)34(25,39)22(7)23(24)13-26(32)29(27)18(2)3/h11,18-19,23-27,29,36,38-39H,7,10,12-17H2,1-6,8-9H3

InChI Key

XCBZBPKHZFIJGF-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dictyochaeta simplex	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Scalarane sesterterpenoids

Alternative Parents

Substituents

Scalarane sesterterpenoid
Fatty acid ester
Fatty acyl
Tertiary alcohol
Carboxylic acid ester
Ketone
Monocarboxylic acid or derivatives
Enol
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.01	ALOGPS
logP	5.88	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	8.65	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	158.81 m³·mol⁻¹	ChemAxon
Polarizability	65.3 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,5-dihydroxy-16-isopropyl-6,10,13-trimethyl-2-methylidene-4-oxotetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-5,9-dien-15-yl 3-hydroxy-3,5-dimethylheptanoate (NP0193957)

MOL for NP0193957 (3,5-dihydroxy-16-isopropyl-6,10,13-trimethyl-2-methylidene-4-oxotetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-5,9-dien-15-yl 3-hydroxy-3,5-dimethylheptanoate)

3D MOL for NP0193957 (3,5-dihydroxy-16-isopropyl-6,10,13-trimethyl-2-methylidene-4-oxotetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-5,9-dien-15-yl 3-hydroxy-3,5-dimethylheptanoate)

3D SDF for NP0193957 (3,5-dihydroxy-16-isopropyl-6,10,13-trimethyl-2-methylidene-4-oxotetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-5,9-dien-15-yl 3-hydroxy-3,5-dimethylheptanoate)

3D-SDF for NP0193957 (3,5-dihydroxy-16-isopropyl-6,10,13-trimethyl-2-methylidene-4-oxotetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-5,9-dien-15-yl 3-hydroxy-3,5-dimethylheptanoate)

PDB for NP0193957 (3,5-dihydroxy-16-isopropyl-6,10,13-trimethyl-2-methylidene-4-oxotetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-5,9-dien-15-yl 3-hydroxy-3,5-dimethylheptanoate)

3D PDB for NP0193957 (3,5-dihydroxy-16-isopropyl-6,10,13-trimethyl-2-methylidene-4-oxotetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-5,9-dien-15-yl 3-hydroxy-3,5-dimethylheptanoate)

SMILES for NP0193957 (3,5-dihydroxy-16-isopropyl-6,10,13-trimethyl-2-methylidene-4-oxotetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-5,9-dien-15-yl 3-hydroxy-3,5-dimethylheptanoate)

INCHI for NP0193957 (3,5-dihydroxy-16-isopropyl-6,10,13-trimethyl-2-methylidene-4-oxotetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-5,9-dien-15-yl 3-hydroxy-3,5-dimethylheptanoate)

Structure for NP0193957 (3,5-dihydroxy-16-isopropyl-6,10,13-trimethyl-2-methylidene-4-oxotetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-5,9-dien-15-yl 3-hydroxy-3,5-dimethylheptanoate)

3D Structure for NP0193957 (3,5-dihydroxy-16-isopropyl-6,10,13-trimethyl-2-methylidene-4-oxotetracyclo[9.7.0.0³,⁷.0¹³,¹⁷]octadeca-5,9-dien-15-yl 3-hydroxy-3,5-dimethylheptanoate)