NP-MRD: Showing NP-Card for 15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate (NP0291331)

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Record Information

Version

1.0

Created at

2022-09-09 22:22:49 UTC

Updated at

2022-09-09 22:22:50 UTC

NP-MRD ID

NP0291331

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate

Description

15-[5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-14-yl acetate belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. 15-[5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-14-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171518392D          

 58 65  0  0  0  0            999 V2000
    7.9138    1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1379    1.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    2.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    1.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002   -0.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683    0.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    0.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -0.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0274   -2.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517   -1.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032    2.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    3.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053    4.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282    4.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390    3.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7637    4.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991    5.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    5.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    4.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    1.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    3.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    3.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    4.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    2.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 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
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  9 33  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  7 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
  5 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
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 45 48  1  0  0  0  0
 28 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 50 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

128135  0  0  0  0  0  0  0  0999 V2000
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   -5.1089    0.7994   -3.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9607    0.4084   -1.0819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4608    0.8159   -1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971   -0.5283   -1.0492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4347   -0.9706   -2.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -0.3280   -0.2173 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2624    0.8330   -0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    0.8860    0.2903 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1597    2.0256   -0.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126    3.1093    0.7160 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1927    3.9942   -0.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5468    6.2299   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7797    5.4739    1.7588 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6757    6.8765    1.9115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    5.1883    1.4037 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0523   -2.5062    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5945   -1.6028    0.1264 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0322   -2.1909   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1661   -1.6197   -0.1560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7048   -2.5966    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022   -2.0990    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692   -1.4779   -0.3608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0405   -2.5992   -1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986   -0.6059   -0.0114 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.5517    1.3208   -0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399    1.3985   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2627    1.3972   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029   -0.7590   -3.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2473    1.7751   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1955    4.9040    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171518392D          

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M  END
> <DATABASE_ID>
NP0291331

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC2(C)C3CC(OC4OC(CO)C(O)C(O)C4O)C4C5(CC35CCC2(C)C1C1(C)CCC(O1)C(C)(C)O)CCC(OC1OCC(O)C(O)C1O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H70O15/c1-20(45)54-23-16-40(7)25-15-22(55-36-32(51)30(49)29(48)24(17-44)56-36)33-37(2,3)26(57-35-31(50)28(47)21(46)18-53-35)10-12-43(33)19-42(25,43)14-13-39(40,6)34(23)41(8)11-9-27(58-41)38(4,5)52/h21-36,44,46-52H,9-19H2,1-8H3

> <INCHI_KEY>
LRXKZZFZGZAUSP-UHFFFAOYSA-N

> <FORMULA>
C43H70O15

> <MOLECULAR_WEIGHT>
827.018

> <EXACT_MASS>
826.471471554

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
89.6369034148556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
0.12958238000000138

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.455483801550614

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.925284205395153

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835427988813

> <JCHEM_POLAR_SURFACE_AREA>
234.28999999999996

> <JCHEM_REFRACTIVITY>
203.73160000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      14.773   2.581   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.324   3.104   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.053   4.620   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      12.147   2.112   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.130  -0.723   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.614  -0.994   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.621   0.183   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.105  -0.088   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.888   1.089   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.404   0.818   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.418  -1.536   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.934  -1.807   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.574  -2.714   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.051  -4.162   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.090  -2.442   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.083  -3.620   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.326   4.263   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.908   6.143   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.277   7.638   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.813   7.749   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.393   6.323   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.625   9.057   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.438  10.365   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.318   9.870   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      13.933   8.244   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.357   3.715   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.873   3.444   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -3.866   4.621   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.343   6.070   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.335   7.247   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -1.827   6.341   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.304   7.789   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -0.834   5.164   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       0.682   5.435   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   38                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   36                                             
CONECT    8    7                                                            
CONECT    9    7   10   33                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   13   23                                                  
CONECT   23   22                                                            
CONECT   24   11   25   31                                                  
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29   49                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   24   32   33                                             
CONECT   32   31   33                                                       
CONECT   33   32    9   31   34                                             
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    7   37   38                                             
CONECT   37   36                                                            
CONECT   38   36    5   39                                                  
CONECT   39   38   40   41   44                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43   39                                                       
CONECT   45   43   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45                                                            
CONECT   49   28   50                                                       
CONECT   50   49   51   57                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   50   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

View in JSmol

Synonyms

Value	Source
15-[5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0,.0,.0,]octadecan-14-yl acetic acid	Generator
15-[5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetic acid	Generator

Chemical Formula

C₄₃H₇₀O₁₅

Average Mass

827.0180 Da

Monoisotopic Mass

826.47147 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC2(C)C3CC(OC4OC(CO)C(O)C(O)C4O)C4C5(CC35CCC2(C)C1C1(C)CCC(O1)C(C)(C)O)CCC(OC1OCC(O)C(O)C1O)C4(C)C

InChI Identifier

InChI=1S/C43H70O15/c1-20(45)54-23-16-40(7)25-15-22(55-36-32(51)30(49)29(48)24(17-44)56-36)33-37(2,3)26(57-35-31(50)28(47)21(46)18-53-35)10-12-43(33)19-42(25,43)14-13-39(40,6)34(23)41(8)11-9-27(58-41)38(4,5)52/h21-36,44,46-52H,9-19H2,1-8H3

InChI Key

LRXKZZFZGZAUSP-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Triterpene saponin
Triterpene glycoside
Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Steroid ester
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Polyol
Carbonyl group
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxygen compound
Organic oxide
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	1.16	ALOGPS
logP	0.13	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	234.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	203.73 m³·mol⁻¹	ChemAxon
Polarizability	89.64 Å³	ChemAxon
Number of Rings	8	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

73804788

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate (NP0291331)

MOL for NP0291331 (15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

3D MOL for NP0291331 (15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

3D SDF for NP0291331 (15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

3D-SDF for NP0291331 (15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

PDB for NP0291331 (15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

3D PDB for NP0291331 (15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

SMILES for NP0291331 (15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

INCHI for NP0291331 (15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

Structure for NP0291331 (15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

3D Structure for NP0291331 (15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)