NP-MRD: Showing NP-Card for methoxyhedyotisol A (NP0050053)

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Record Information

Version

2.0

Created at

2022-03-17 21:22:28 UTC

Updated at

2022-03-17 21:22:28 UTC

NP-MRD ID

NP0050053

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methoxyhedyotisol A

Description

16:0 Campesterol ester belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Thus, 16:0 Campesterol ester is considered to be a sterol lipid molecule. methoxyhedyotisol A is found in Tabernaemontana divaricata. 16:0 Campesterol ester is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652308141918272D          

 53 56  0  0  1  0            999 V2000
   -9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1203   15.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8233   14.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5064   15.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1052   13.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839   13.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2093   14.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   14.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078   14.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873   14.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   14.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7613   15.0477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8503   13.9930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0433   14.1645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   13.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9544   15.2192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573   13.8215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   14.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5625   14.8057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 33  2  1  0  0  0  0
 33  3  1  0  0  0  0
 34  4  1  0  0  0  0
 34 22  1  0  0  0  0
 34 33  1  0  0  0  0
 35  5  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  2  0  0  0  0
 36 32  1  0  0  0  0
 37 28  1  0  0  0  0
 37 32  1  0  0  0  0
 38 25  1  0  0  0  0
 39 26  1  0  0  0  0
 39 35  1  6  0  0  0
 40 27  1  0  0  0  0
 38 40  1  0  0  0  0
 41 29  1  0  0  0  0
 38 41  1  0  0  0  0
 42 21  1  0  0  0  0
 43  6  1  6  0  0  0
 43 30  1  0  0  0  0
 43 36  1  0  0  0  0
 41 43  1  0  0  0  0
 44  7  1  6  0  0  0
 44 31  1  0  0  0  0
 44 39  1  0  0  0  0
 40 44  1  0  0  0  0
 45 42  2  0  0  0  0
 37 46  1  0  0  0  0
 46 42  1  0  0  0  0
 34 47  1  6  0  0  0
 35 48  1  6  0  0  0
 37 49  1  1  0  0  0
 38 50  1  6  0  0  0
 39 51  1  1  0  0  0
 40 52  1  1  0  0  0
 41 53  1  1  0  0  0
M  END


  Mrv1652308141918272D          

 53 56  0  0  1  0            999 V2000
   -9.2881   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1203   15.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8233   14.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5064   15.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1052   13.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839   13.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2093   14.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   14.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7078   14.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873   14.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   14.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7613   15.0477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8503   13.9930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0433   14.1645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   12.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   13.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9544   15.2192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6573   13.8215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   14.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5625   14.8057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 33  2  1  0  0  0  0
 33  3  1  0  0  0  0
 34  4  1  0  0  0  0
 34 22  1  0  0  0  0
 34 33  1  0  0  0  0
 35  5  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  2  0  0  0  0
 36 32  1  0  0  0  0
 37 28  1  0  0  0  0
 37 32  1  0  0  0  0
 38 25  1  0  0  0  0
 39 26  1  0  0  0  0
 39 35  1  6  0  0  0
 40 27  1  0  0  0  0
 38 40  1  0  0  0  0
 41 29  1  0  0  0  0
 38 41  1  0  0  0  0
 42 21  1  0  0  0  0
 43  6  1  6  0  0  0
 43 30  1  0  0  0  0
 43 36  1  0  0  0  0
 41 43  1  0  0  0  0
 44  7  1  6  0  0  0
 44 31  1  0  0  0  0
 44 39  1  0  0  0  0
 40 44  1  0  0  0  0
 45 42  2  0  0  0  0
 37 46  1  0  0  0  0
 46 42  1  0  0  0  0
 34 47  1  6  0  0  0
 35 48  1  6  0  0  0
 37 49  1  1  0  0  0
 38 50  1  6  0  0  0
 39 51  1  1  0  0  0
 40 52  1  1  0  0  0
 41 53  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0050053

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](C)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h24,33-35,37-41H,8-23,25-32H2,1-7H3/t34-,35-,37+,38+,39-,40+,41+,43+,44-/m1/s1

> <INCHI_KEY>
BHGYUIZFHKUJAB-ZBGFAQEVSA-N

> <FORMULA>
C44H78O2

> <MOLECULAR_WEIGHT>
639.106

> <EXACT_MASS>
638.600181752

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
86.9917478329192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl hexadecanoate

> <ALOGPS_LOGP>
10.38

> <JCHEM_LOGP>
14.320962029333332

> <ALOGPS_LOGS>
-8.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0421985486871135

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
198.75650000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.45e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-AUG-19         0                                  
HETATM    1  C   UNK     0     -17.338  20.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.758  28.913   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.203  26.304   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.745  29.554   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.130  24.656   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  22.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.410  24.784   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.004  21.560   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.671  20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.337  21.560   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.003  20.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669  21.560   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336  20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  21.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668  20.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  21.560   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  20.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  21.560   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  20.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  21.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334  20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.191  26.945   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.684  27.265   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  25.410   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  26.180   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.521  27.847   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.990  27.686   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  23.100   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  21.560   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003  23.870   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  23.100   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.727  27.769   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.221  28.089   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.654  26.120   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  23.870   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  21.560   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336  25.410   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.147  26.440   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669  26.180   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.336  23.870   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667  21.560   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002  23.100   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.003  25.410   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.667  23.100   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       4.001  20.790   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0      16.715  28.409   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      16.160  25.800   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.001  22.330   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       9.336  26.950   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      14.117  27.637   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      10.669  24.640   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.002  24.640   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2   33                                                            
CONECT    3   33                                                            
CONECT    4   34                                                            
CONECT    5   35                                                            
CONECT    6   43                                                            
CONECT    7   44                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   42                                                       
CONECT   22   23   34                                                       
CONECT   23   22   35                                                       
CONECT   24   25   36                                                       
CONECT   25   24   38                                                       
CONECT   26   27   39                                                       
CONECT   27   26   40                                                       
CONECT   28   30   37                                                       
CONECT   29   31   41                                                       
CONECT   30   28   43                                                       
CONECT   31   29   44                                                       
CONECT   32   36   37                                                       
CONECT   33    2    3   34                                                  
CONECT   34    4   22   33   47                                             
CONECT   35    5   23   39   48                                             
CONECT   36   24   32   43                                                  
CONECT   37   28   32   46   49                                             
CONECT   38   25   40   41   50                                             
CONECT   39   26   35   44   51                                             
CONECT   40   27   38   44   52                                             
CONECT   41   29   38   43   53                                             
CONECT   42   21   45   46                                                  
CONECT   43    6   30   36   41                                             
CONECT   44    7   31   39   40                                             
CONECT   45   42                                                            
CONECT   46   37   42                                                       
CONECT   47   34                                                            
CONECT   48   35                                                            
CONECT   49   37                                                            
CONECT   50   38                                                            
CONECT   51   39                                                            
CONECT   52   40                                                            
CONECT   53   41                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₇₈O₂

Average Mass

639.1060 Da

Monoisotopic Mass

638.60018 Da

IUPAC Name

(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl hexadecanoate

Traditional Name

(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)C(C)C

InChI Identifier

InChI=1S/C44H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h24,33-35,37-41H,8-23,25-32H2,1-7H3/t34-,35-,37+,38+,39-,40+,41+,43+,44-/m1/s1

InChI Key

BHGYUIZFHKUJAB-ZBGFAQEVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ervatamia coronaria	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Delta-5-steroid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Steryl esters (LMST01020043 )

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	10.38	ALOGPS
logP	14.32	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	198.76 m³·mol⁻¹	ChemAxon
Polarizability	86.99 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

58828372

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13747841

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for methoxyhedyotisol A (NP0050053)

MOL for NP0050053 (methoxyhedyotisol A)

3D MOL for NP0050053 (methoxyhedyotisol A)

3D SDF for NP0050053 (methoxyhedyotisol A)

3D-SDF for NP0050053 (methoxyhedyotisol A)

PDB for NP0050053 (methoxyhedyotisol A)

3D PDB for NP0050053 (methoxyhedyotisol A)

SMILES for NP0050053 (methoxyhedyotisol A)

INCHI for NP0050053 (methoxyhedyotisol A)

Structure for NP0050053 (methoxyhedyotisol A)

3D Structure for NP0050053 (methoxyhedyotisol A)