NP-MRD: Showing NP-Card for 1-{5-[({4-hydroxy-3-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-5-(hydroxymethyl)oxolan-2-yl}oxy)methyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol (NP0208936)

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Record Information

Version

2.0

Created at

2022-09-05 06:09:13 UTC

Updated at

2022-09-05 06:09:13 UTC

NP-MRD ID

NP0208936

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{5-[({4-hydroxy-3-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-5-(hydroxymethyl)oxolan-2-yl}oxy)methyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol

Description

14-{5-[({4-Hydroxy-3-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-5-(hydroxymethyl)oxolan-2-yl}oxy)methyl]-6-methylheptan-2-yl}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-5,6,8,10,12,13-hexol belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. 1-{5-[({4-hydroxy-3-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-5-(hydroxymethyl)oxolan-2-yl}oxy)methyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol is found in Culcita novaeguineae. 14-{5-[({4-Hydroxy-3-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-5-(hydroxymethyl)oxolan-2-yl}oxy)methyl]-6-methylheptan-2-yl}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-5,6,8,10,12,13-hexol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161518502D          

 55 60  0  0  0  0            999 V2000
   -8.5942   -1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1312   -0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3084   -0.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8454   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0226   -0.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6627   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398   -1.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769   -0.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6572    0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4497    0.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058    0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    1.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319    2.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230    0.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -0.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0459   -1.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -3.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4052   -4.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3895   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -5.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -2.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505   -2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1257   -1.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7658   -2.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2288   -3.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9485   -1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4115   -2.3084    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 28 46  1  0  0  0  0
 33 46  1  0  0  0  0
 46 47  1  0  0  0  0
 18 48  1  0  0  0  0
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  6 51  1  0  0  0  0
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 52 53  1  0  0  0  0
 51 54  1  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

125130  0  0  0  0  0  0  0  0999 V2000
    6.0171    1.0396   -2.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555    1.6179   -1.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4447    0.1641    1.4872 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3768   -0.3635    0.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0333   -1.6759    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6990   -1.1757   -0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707   -1.2897    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -0.4039   -0.7045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4244   -0.8872   -2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9322   -0.4135   -0.0599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6334   -1.7118    0.1314 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0069   -2.3885   -0.9907 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0220    0.2279    0.6199 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3677    0.7698    0.3068 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -9.9576    2.1264    0.5309 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7823   -4.1366   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3892    2.2304    3.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    0.9804    4.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5854    1.0063    4.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161518502D          

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M  END
> <DATABASE_ID>
NP0208936

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1COC(OC2C(OCC(CCC(C)C3C(O)C(O)C4C3(C)CCC3C5(C)CCC(O)C(O)C5C(O)CC43O)C(C)C)OC(CO)C2O)C(OC)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H70O15/c1-18(2)20(16-52-37-34(29(45)23(15-41)54-37)55-36-33(51-7)30(46)24(50-6)17-53-36)9-8-19(3)26-31(47)32(48)35-39(26,5)13-11-25-38(4)12-10-21(42)28(44)27(38)22(43)14-40(25,35)49/h18-37,41-49H,8-17H2,1-7H3

> <INCHI_KEY>
DSRYECYEUCKTQR-UHFFFAOYSA-N

> <FORMULA>
C40H70O15

> <MOLECULAR_WEIGHT>
790.985

> <EXACT_MASS>
790.471471554

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
86.72324846611055

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-{5-[({4-hydroxy-3-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-5-(hydroxymethyl)oxolan-2-yl}oxy)methyl]-6-methylheptan-2-yl}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,6,8,10,12,13-hexol

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.46430280333333174

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.049202838094747

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.574498460352132

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811507383503946

> <JCHEM_POLAR_SURFACE_AREA>
237.44999999999996

> <JCHEM_REFRACTIVITY>
195.76570000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-{5-[({4-hydroxy-3-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-5-(hydroxymethyl)oxolan-2-yl}oxy)methyl]-6-methylheptan-2-yl}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,6,8,10,12,13-hexol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0     -16.043  -2.812   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -15.178  -1.537   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -13.642  -1.649   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.778  -0.374   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -11.242  -0.485   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0     -10.570  -1.871   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -9.034  -1.982   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -8.170  -0.707   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.693   0.741   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -10.173   1.169   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -7.478   1.686   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.528   3.225   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.220   4.038   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -6.203   0.822   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.631  -0.657   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.686  -1.873   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.160  -1.662   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.215  -2.878   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.690  -2.668   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.744  -3.883   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.362  -2.246   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.150  -6.891   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.623  -8.771   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.594  -3.453   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.376  -8.820   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.867  -9.726   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.312  -7.735   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.795  -4.305   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.850  -5.521   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.321  -4.515   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.435  -3.145   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -10.763  -4.531   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -11.627  -5.806   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -12.971  -3.034   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -13.835  -4.309   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   54                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   51                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14    8   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   48                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   29                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   46                                                  
CONECT   29   28   23   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   46                                                  
CONECT   34   33   35   36   42                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   34   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   28   33   47                                             
CONECT   47   46                                                            
CONECT   48   18   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51    6   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   51    3   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₇₀O₁₅

Average Mass

790.9850 Da

Monoisotopic Mass

790.47147 Da

IUPAC Name

14-{5-[({4-hydroxy-3-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-5-(hydroxymethyl)oxolan-2-yl}oxy)methyl]-6-methylheptan-2-yl}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,6,8,10,12,13-hexol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1COC(OC2C(OCC(CCC(C)C3C(O)C(O)C4C3(C)CCC3C5(C)CCC(O)C(O)C5C(O)CC43O)C(C)C)OC(CO)C2O)C(OC)C1O

InChI Identifier

InChI=1S/C40H70O15/c1-18(2)20(16-52-37-34(29(45)23(15-41)54-37)55-36-33(51-7)30(46)24(50-6)17-53-36)9-8-19(3)26-31(47)32(48)35-39(26,5)13-11-25-38(4)12-10-21(42)28(44)27(38)22(43)14-40(25,35)49/h18-37,41-49H,8-17H2,1-7H3

InChI Key

DSRYECYEUCKTQR-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
Culcita novaeguineae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Steroidal glycoside
3-hydroxysteroid
4-hydroxysteroid
6-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
16-hydroxysteroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
O-glycosyl compound
Disaccharide
Glycosyl compound
Fatty acyl
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Dialkyl ether
Ether
Acetal
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.08	ALOGPS
logP	-0.46	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.57	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	237.45 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	195.77 m³·mol⁻¹	ChemAxon
Polarizability	86.72 Å³	ChemAxon
Number of Rings	6	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

73127243

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-{5-[({4-hydroxy-3-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-5-(hydroxymethyl)oxolan-2-yl}oxy)methyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol (NP0208936)

MOL for NP0208936 (1-{5-[({4-hydroxy-3-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-5-(hydroxymethyl)oxolan-2-yl}oxy)methyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

3D MOL for NP0208936 (1-{5-[({4-hydroxy-3-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-5-(hydroxymethyl)oxolan-2-yl}oxy)methyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

3D SDF for NP0208936 (1-{5-[({4-hydroxy-3-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-5-(hydroxymethyl)oxolan-2-yl}oxy)methyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

3D-SDF for NP0208936 (1-{5-[({4-hydroxy-3-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-5-(hydroxymethyl)oxolan-2-yl}oxy)methyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

PDB for NP0208936 (1-{5-[({4-hydroxy-3-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-5-(hydroxymethyl)oxolan-2-yl}oxy)methyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

3D PDB for NP0208936 (1-{5-[({4-hydroxy-3-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-5-(hydroxymethyl)oxolan-2-yl}oxy)methyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

SMILES for NP0208936 (1-{5-[({4-hydroxy-3-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-5-(hydroxymethyl)oxolan-2-yl}oxy)methyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

INCHI for NP0208936 (1-{5-[({4-hydroxy-3-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-5-(hydroxymethyl)oxolan-2-yl}oxy)methyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

Structure for NP0208936 (1-{5-[({4-hydroxy-3-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-5-(hydroxymethyl)oxolan-2-yl}oxy)methyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

3D Structure for NP0208936 (1-{5-[({4-hydroxy-3-[(4-hydroxy-3,5-dimethoxyoxan-2-yl)oxy]-5-(hydroxymethyl)oxolan-2-yl}oxy)methyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)