NP-MRD: Showing NP-Card for 5,6-dihydroxy-6-(2-hydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-1-yl)-2-methylheptan-2-yl acetate (NP0291717)

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Record Information

Version

2.0

Created at

2022-09-09 22:54:44 UTC

Updated at

2022-09-09 22:54:44 UTC

NP-MRD ID

NP0291717

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,6-dihydroxy-6-(2-hydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-1-yl)-2-methylheptan-2-yl acetate

Description

(3B,16a,20R)-25-Acetoxy-3,16,20,22-tetrahydroxy-5-cucurbiten-11-one 3-glucoside 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 (3b,16a,20R)-25-Acetoxy-3,16,20,22-tetrahydroxy-5-cucurbiten-11-one 3-glucoside is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, (3b,16a,20R)-25-acetoxy-3,16,20,22-tetrahydroxy-5-cucurbiten-11-one 3-glucoside has been detected, but not quantified in, fruits. 5,6-dihydroxy-6-(2-hydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-1-yl)-2-methylheptan-2-yl acetate is found in Cyclanthera pedata. This could make (3b,16a,20R)-25-acetoxy-3,16,20,22-tetrahydroxy-5-cucurbiten-11-one 3-glucoside a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241211032D          

 50 54  0  0  0  0            999 V2000
   -2.9936    0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9936   -0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788   -0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652   -0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2788    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505   -0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371   -0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371    0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750    1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505    1.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559    0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559    1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559    2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708    3.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856    2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    3.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152    2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300    3.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708    3.9949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410    3.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559    3.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152    1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9300    2.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    1.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750    2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750    0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652    2.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505    0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   -1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670   -1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098   -0.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9233   -1.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193   -1.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273   -2.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3393   -3.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379   -2.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5405   -1.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551   -3.5556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472   -3.9949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7235   -2.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3129   -2.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3129    2.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  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
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 48  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 46  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  END

     RDKit          3D

112116  0  0  0  0  0  0  0  0999 V2000
   11.8738   -1.1721   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5131   -0.8018   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2984   -1.8200    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8449    0.4823   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8151    0.7963   -1.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510    0.8587    0.5046 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.7742    2.2849    2.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797    0.7330    2.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551    0.1137    1.5862 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8658   -1.2530    1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    0.0964    1.8168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6887   -1.2833    2.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503   -1.4682    2.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9146   -0.8875    1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3281    0.0086    0.3711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3530   -0.7309   -0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7963   -0.9815   -1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7388   -1.3629   -0.2023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9516   -0.6728   -0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0156   -1.5022   -0.6820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4891   -1.3629   -1.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0451    0.2340    1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    0.7433    0.8110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6962    2.0523    1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9414    0.6368   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0279   -2.2654   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6662   -0.5921   -1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539   -0.9030    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2211   -0.2845    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    0.2459    2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411    2.6985    3.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514    1.5521    3.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794   -0.0370    3.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 87  1  1
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 33 90  1  0
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 34 92  1  0
 35 93  1  6
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 37 95  1  1
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 39 97  1  1
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 42100  1  0
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 43102  1  0
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 45105  1  0
 45106  1  0
 45107  1  0
 48108  1  0
 48109  1  0
 50110  1  0
 50111  1  0
 50112  1  0
M  END


  Mrv0541 02241211032D          

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    2.6630    1.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6920   -1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8670   -1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7235   -2.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3129    2.7154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
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  5 10  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
 10 14  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
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 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  2  0  0  0  0
 15 16  1  0  0  0  0
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 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 48  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 46  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0291717

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC(C)(C)CCC(O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C38H62O12/c1-19(40)50-33(2,3)15-14-25(42)38(9,47)31-22(41)16-35(6)24-12-10-20-21(37(24,8)26(43)17-36(31,35)7)11-13-27(34(20,4)5)49-32-30(46)29(45)28(44)23(18-39)48-32/h10,21-25,27-32,39,41-42,44-47H,11-18H2,1-9H3

> <INCHI_KEY>
MLRANCIIGOHULD-UHFFFAOYSA-N

> <FORMULA>
C38H62O12

> <MOLECULAR_WEIGHT>
710.8917

> <EXACT_MASS>
710.424127448

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
77.77820382269385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6-dihydroxy-6-(13-hydroxy-1,6,6,11,15-pentamethyl-17-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2-methylheptan-2-yl acetate

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
0.952528913333333

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.052594675531253

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.190098966855386

> <JCHEM_PKA_STRONGEST_BASIC>
-2.878143489301081

> <JCHEM_POLAR_SURFACE_AREA>
203.44

> <JCHEM_REFRACTIVITY>
182.66970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-dihydroxy-6-(13-hydroxy-1,6,6,11,15-pentamethyl-17-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2-methylheptan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.588   0.829   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.588  -0.713   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.254  -1.485   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.922  -0.713   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.922   0.829   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.254   1.598   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.588  -1.485   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.256  -0.713   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.256   0.829   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.588   1.598   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.073   1.598   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.073   3.133   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.256   3.899   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.588   3.133   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.531   1.125   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.429   2.367   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.531   3.603   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.531   5.146   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.865   5.915   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.200   5.146   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.534   5.915   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.868   5.146   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.203   5.915   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.865   7.457   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.197   5.915   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.531   6.688   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.868   3.603   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.203   4.375   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.971   2.367   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.073   4.675   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.073   0.055   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.922   3.899   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.588   0.055   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.025  -2.819   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.485  -2.819   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.925  -1.485   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.323  -2.976   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.809  -3.387   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.198  -4.881   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.100  -5.963   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.616  -5.554   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.231  -4.066   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.742  -3.660   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -5.516  -6.637   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -8.488  -7.457   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -10.684  -5.292   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -11.784  -4.210   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.694   3.976   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.095   2.488   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.784   5.069   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   36                                                  
CONECT    3    2    4   34   35                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14   33                                             
CONECT   11    9   12   15   31                                             
CONECT   12   11   13   17   30                                             
CONECT   13   12   14                                                       
CONECT   14   10   13   32                                                  
CONECT   15   11   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   12   16   18                                                  
CONECT   18   17   19   25   26                                             
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27   28                                             
CONECT   23   22                                                            
CONECT   24   19                                                            
CONECT   25   18                                                            
CONECT   26   18                                                            
CONECT   27   22                                                            
CONECT   28   22   48                                                       
CONECT   29   16                                                            
CONECT   30   12                                                            
CONECT   31   11                                                            
CONECT   32   14                                                            
CONECT   33   10                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    2   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   44                                                  
CONECT   42   37   41   43                                                  
CONECT   43   42                                                            
CONECT   44   41                                                            
CONECT   45   40                                                            
CONECT   46   39   47                                                       
CONECT   47   46                                                            
CONECT   48   28   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
5,6-Dihydroxy-6-(13-hydroxy-1,6,6,11,15-pentamethyl-17-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2-methylheptan-2-yl acetic acid	Generator

Chemical Formula

C₃₈H₆₂O₁₂

Average Mass

710.8917 Da

Monoisotopic Mass

710.42413 Da

IUPAC Name

5,6-dihydroxy-6-(13-hydroxy-1,6,6,11,15-pentamethyl-17-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2-methylheptan-2-yl acetate

Traditional Name

5,6-dihydroxy-6-(13-hydroxy-1,6,6,11,15-pentamethyl-17-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)-2-methylheptan-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC(C)(C)CCC(O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C

InChI Identifier

InChI=1S/C38H62O12/c1-19(40)50-33(2,3)15-14-25(42)38(9,47)31-22(41)16-35(6)24-12-10-20-21(37(24,8)26(43)17-36(31,35)7)11-13-27(34(20,4)5)49-32-30(46)29(45)28(44)23(18-39)48-32/h10,21-25,27-32,39,41-42,44-47H,11-18H2,1-9H3

InChI Key

MLRANCIIGOHULD-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
Cyclanthera pedata	LOTUS Database	35616633

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

Not Available

Substituents

Not Available

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	2.54	ALOGPS
logP	0.95	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	203.44 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	182.67 m³·mol⁻¹	ChemAxon
Polarizability	77.78 Å³	ChemAxon
Number of Rings	5	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

HMDB0035346

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB014018

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

131751717

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,6-dihydroxy-6-(2-hydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-1-yl)-2-methylheptan-2-yl acetate (NP0291717)

MOL for NP0291717 (5,6-dihydroxy-6-(2-hydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-1-yl)-2-methylheptan-2-yl acetate)

3D MOL for NP0291717 (5,6-dihydroxy-6-(2-hydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-1-yl)-2-methylheptan-2-yl acetate)

3D SDF for NP0291717 (5,6-dihydroxy-6-(2-hydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-1-yl)-2-methylheptan-2-yl acetate)

3D-SDF for NP0291717 (5,6-dihydroxy-6-(2-hydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-1-yl)-2-methylheptan-2-yl acetate)

PDB for NP0291717 (5,6-dihydroxy-6-(2-hydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-1-yl)-2-methylheptan-2-yl acetate)

3D PDB for NP0291717 (5,6-dihydroxy-6-(2-hydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-1-yl)-2-methylheptan-2-yl acetate)

SMILES for NP0291717 (5,6-dihydroxy-6-(2-hydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-1-yl)-2-methylheptan-2-yl acetate)

INCHI for NP0291717 (5,6-dihydroxy-6-(2-hydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-1-yl)-2-methylheptan-2-yl acetate)

Structure for NP0291717 (5,6-dihydroxy-6-(2-hydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-1-yl)-2-methylheptan-2-yl acetate)

3D Structure for NP0291717 (5,6-dihydroxy-6-(2-hydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-1-yl)-2-methylheptan-2-yl acetate)