NP-MRD: Showing NP-Card for (2r,3s,6s)-2-{[(1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-[(2r,4e)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-7,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-6-methyl-5-oxooxan-3-yl acetate (NP0285380)

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Record Information

Version

2.0

Created at

2022-09-09 13:32:05 UTC

Updated at

2022-09-09 13:32:05 UTC

NP-MRD ID

NP0285380

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,6s)-2-{[(1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-[(2r,4e)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-7,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-6-methyl-5-oxooxan-3-yl acetate

Description

(2R,3S,6S)-2-{[(1R,2R,4S,5S,10S,11S,13R,14R,15R)-14-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,5-dihydroxy-1,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-yl]oxy}-6-methyl-5-oxooxan-3-yl acetate belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. (2r,3s,6s)-2-{[(1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-[(2r,4e)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-7,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-6-methyl-5-oxooxan-3-yl acetate is found in Datisca glomerata. Based on a literature review very few articles have been published on (2R,3S,6S)-2-{[(1R,2R,4S,5S,10S,11S,13R,14R,15R)-14-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,5-dihydroxy-1,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-yl]oxy}-6-methyl-5-oxooxan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092215322D          

 49 53  0  0  1  0            999 V2000
   -0.8380   -3.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139   -4.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -4.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446   -3.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205   -3.7981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1657   -4.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417   -4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0869   -5.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5724   -4.3587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3483   -4.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4272   -3.5466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512   -3.2663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5060   -2.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -2.1739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0473   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.1305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1983   -2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -2.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3035   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2920   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6359   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1965   -2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -3.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -3.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.6450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4798   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.3546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.3814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0071   -0.7301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6585   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -0.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416   -0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2761   -1.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3460   -1.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717   -0.2514    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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 22 31  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 14 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  1  0  0  0
 39 41  1  1  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
M  END

     RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
   -1.0551    5.1009    2.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720    4.5390    1.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9774    1.6329   -0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4850   -0.6606   -0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
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 38 92  1  6
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 40 95  1  0
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 47100  1  0
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 48102  1  0
 48103  1  0
 48104  1  0
 49105  1  0
  5 53  1  1
  6 54  1  0
  6 55  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
M  END


  Mrv1652309092215322D          

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   -3.2026    0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6416   -0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2761   -1.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3460   -1.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717   -0.2514    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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 22 31  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  6  0  0  0
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 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 14 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  1  0  0  0
 39 41  1  1  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285380

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](C[C@H](O)[C@@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]3(C)[C@H]2[C@@](C)(O)C(=O)\C=C\C(C)(C)O)[C@H](CC1=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H56O11/c1-19-23(40)16-25(48-20(2)39)32(47-19)49-26-17-35(7)27-12-11-21-22(15-24(41)31(44)34(21,5)6)37(27,9)29(43)18-36(35,8)30(26)38(10,46)28(42)13-14-33(3,4)45/h11,13-14,19,22,24-27,30-32,41,44-46H,12,15-18H2,1-10H3/b14-13+/t19-,22+,24-,25-,26+,27-,30-,31+,32-,35-,36+,37-,38-/m0/s1

> <INCHI_KEY>
XGAZCNFAMDADDW-GQEPCWNGSA-N

> <FORMULA>
C38H56O11

> <MOLECULAR_WEIGHT>
688.855

> <EXACT_MASS>
688.382262623

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
74.51120401117524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,6S)-2-{[(1R,2R,4S,5S,10S,11S,13R,14R,15R)-14-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,5-dihydroxy-1,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-6-methyl-5-oxooxan-3-yl acetate

> <JCHEM_LOGP>
2.9721285633333308

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.54617470157465

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.830829666900474

> <JCHEM_PKA_STRONGEST_BASIC>
-2.806219888223218

> <JCHEM_POLAR_SURFACE_AREA>
176.89

> <JCHEM_REFRACTIVITY>
180.49960000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,6S)-2-{[(1R,2R,4S,5S,10S,11S,13R,14R,15R)-14-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,5-dihydroxy-1,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-13-yl]oxy}-6-methyl-5-oxooxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.564  -7.036   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.013  -7.559   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.284  -9.075   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.190  -6.567   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.638  -7.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.909  -8.606   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.358  -9.129   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.629 -10.645   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.535  -8.136   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.983  -8.659   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -8.264  -6.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.816  -6.097   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.545  -4.581   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.096  -4.058   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.822  -4.922   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.606  -3.977   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.237  -5.472   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.090  -4.248   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.567  -5.696   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.949  -5.967   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.942  -4.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.419  -3.342   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.412  -2.164   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.928  -2.436   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.920  -1.258   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.967  -4.155   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.600  -6.094   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.240  -6.586   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.896  -1.893   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.372  -0.445   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.801  -1.143   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.668  -2.579   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.613  -1.363   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.829  -2.308   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.398  -0.418   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.559  -0.147   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.978   1.280   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.084  -0.358   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.664  -1.784   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.190  -1.995   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.715  -2.205   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.979  -3.520   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -10.401  -0.469   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   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   38                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   36                                             
CONECT   17   16                                                            
CONECT   18   16   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   21   29   30                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   22   18   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   16   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   14   39                                                  
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
(2R,3S,6S)-2-{[(1R,2R,4S,5S,10S,11S,13R,14R,15R)-14-[(2R,4E)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,5-dihydroxy-1,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0,.0,]heptadec-7-en-13-yl]oxy}-6-methyl-5-oxooxan-3-yl acetic acid	Generator

Chemical Formula

C₃₈H₅₆O₁₁

Average Mass

688.8550 Da

Monoisotopic Mass

688.38226 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](C[C@H](O)[C@@H](O)C5(C)C)[C@]4(C)C(=O)C[C@]3(C)[C@H]2[C@@](C)(O)C(=O)\C=C\C(C)(C)O)[C@H](CC1=O)OC(C)=O

InChI Identifier

InChI=1S/C38H56O11/c1-19-23(40)16-25(48-20(2)39)32(47-19)49-26-17-35(7)27-12-11-21-22(15-24(41)31(44)34(21,5)6)37(27,9)29(43)18-36(35,8)30(26)38(10,46)28(42)13-14-33(3,4)45/h11,13-14,19,22,24-27,30-32,41,44-46H,12,15-18H2,1-10H3/b14-13+/t19-,22+,24-,25-,26+,27-,30-,31+,32-,35-,36+,37-,38-/m0/s1

InChI Key

XGAZCNFAMDADDW-GQEPCWNGSA-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
Datisca glomerata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cucurbitacins

Direct Parent

Cucurbitacins

Alternative Parents

Substituents

Triterpenoid
Cucurbitacin skeleton
25-hydroxysteroid
22-oxosteroid
21-oxosteroid
20-hydroxysteroid
11-oxosteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
3-alpha-hydroxysteroid
2-hydroxysteroid
14-alpha-methylsteroid
Oxosteroid
Delta-5-steroid
Oxane
Acyloin
Cyclic alcohol
Enone
Tertiary alcohol
Alpha,beta-unsaturated ketone
Alpha-hydroxy ketone
Acryloyl-group
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Hydrocarbon derivative
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

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

162960420

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,6s)-2-{[(1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-[(2r,4e)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-7,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-6-methyl-5-oxooxan-3-yl acetate (NP0285380)

MOL for NP0285380 ((2r,3s,6s)-2-{[(1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-[(2r,4e)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-7,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-6-methyl-5-oxooxan-3-yl acetate)

3D MOL for NP0285380 ((2r,3s,6s)-2-{[(1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-[(2r,4e)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-7,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-6-methyl-5-oxooxan-3-yl acetate)

3D SDF for NP0285380 ((2r,3s,6s)-2-{[(1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-[(2r,4e)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-7,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-6-methyl-5-oxooxan-3-yl acetate)

3D-SDF for NP0285380 ((2r,3s,6s)-2-{[(1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-[(2r,4e)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-7,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-6-methyl-5-oxooxan-3-yl acetate)

PDB for NP0285380 ((2r,3s,6s)-2-{[(1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-[(2r,4e)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-7,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-6-methyl-5-oxooxan-3-yl acetate)

3D PDB for NP0285380 ((2r,3s,6s)-2-{[(1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-[(2r,4e)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-7,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-6-methyl-5-oxooxan-3-yl acetate)

SMILES for NP0285380 ((2r,3s,6s)-2-{[(1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-[(2r,4e)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-7,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-6-methyl-5-oxooxan-3-yl acetate)

INCHI for NP0285380 ((2r,3s,6s)-2-{[(1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-[(2r,4e)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-7,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-6-methyl-5-oxooxan-3-yl acetate)

Structure for NP0285380 ((2r,3s,6s)-2-{[(1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-[(2r,4e)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-7,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-6-methyl-5-oxooxan-3-yl acetate)

3D Structure for NP0285380 ((2r,3s,6s)-2-{[(1r,2r,3as,3bs,7s,8s,9ar,9br,11ar)-1-[(2r,4e)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-7,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-6-methyl-5-oxooxan-3-yl acetate)