NP-MRD: Showing NP-Card for 1-acetyl-7-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-3a-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl 2-methylbut-2-enoate (NP0268975)

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Record Information

Version

2.0

Created at

2022-09-08 14:16:08 UTC

Updated at

2022-09-08 14:16:09 UTC

NP-MRD ID

NP0268975

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-acetyl-7-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-3a-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl 2-methylbut-2-enoate

Description

14-Acetyl-5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-16-yl 2-methylbut-2-enoate belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. 1-acetyl-7-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-3a-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl 2-methylbut-2-enoate is found in Hoodia gordonii. 14-Acetyl-5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-16-yl 2-methylbut-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231514502D          

 52 57  0  0  0  0            999 V2000
   -0.6007    0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    0.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599    1.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    1.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235    0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -3.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537   -1.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    0.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    1.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    1.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522    2.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    2.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    3.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083    2.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401    2.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886    1.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007    1.4313    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
 10 11  1  0  0  0  0
 10 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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 18 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  0  0  0  0
  7 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  5 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
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

114119  0  0  0  0  0  0  0  0999 V2000
   -5.1712    4.9537    1.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4604    4.4344    1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6940    3.2302    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0698    2.8733    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6833    2.1777    0.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5366    2.3957    1.3020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760    0.9013    0.4465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0903   -0.1791    0.3953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7761   -0.6341   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034   -1.5910   -0.9765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3161   -2.1048    0.3976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4965   -3.3922    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2843   -3.0229   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -1.9805   -1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -1.6332   -2.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -0.2070   -1.8829 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9228   -0.1766   -0.6208 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224    0.2011   -0.4110 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4105    1.4003    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8774    1.8385    0.3409 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2085    2.6681    1.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319    3.9075    0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841    0.6477    0.3237 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4992    0.5929   -0.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563    0.6928   -0.6883 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4467    1.7990   -1.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8296    1.7726   -1.1867 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2575    3.1710   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3588    0.8255   -0.1447 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7581    0.8852   -0.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8541   -1.2377   -1.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3583   -2.3412   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8792   -0.6936    2.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9245    0.2879   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818   -1.0350   -1.6521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7161   -0.9709   -3.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184   -2.4389    1.1972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1288   -2.7466    2.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2986   -3.6337    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6692   -3.3617    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8484   -1.9082    0.8681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0470   -1.3153    1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3872   -1.8537    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9841   -0.3887    2.2251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402   -1.3295    1.2685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5912   -0.7775    2.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7909    4.2655    2.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9308    2.2189   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6525    3.7647    0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6284   -1.1663   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421    0.2516   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -2.5170   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531   -1.4490    0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2485   -3.8667    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1322   -4.0406   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128   -3.6367   -0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -2.3376   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -1.8327   -3.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1026    0.0775   -2.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812    0.4323   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205    2.2852    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417    1.1402    1.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524    2.4144   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7902    4.3487    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    4.6117    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5692    3.8168    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1763    3.5028   -1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3876    1.7068   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0560    0.9975   -2.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 87  1  0
 33 88  1  0
 33 89  1  0
 34 90  1  1
 35 91  1  0
M  END


  Mrv1533004231514502D          

 52 57  0  0  0  0            999 V2000
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    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3522    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1007    1.4313    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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 18 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  0  0  0  0
  7 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  5 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
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 42 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0268975

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(OC2CCC3(C)C4CC(OC(=O)C(C)=CC)C5(C)C(CCC5(O)C4CC=C3C2)C(C)=O)OC(C)C1OC1OC(C)C(O)C(OC)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H62O12/c1-10-20(2)36(44)51-30-18-28-27(40(45)16-14-26(21(3)41)39(30,40)7)12-11-24-17-25(13-15-38(24,28)6)50-31-19-29(46-8)34(23(5)48-31)52-37-33(43)35(47-9)32(42)22(4)49-37/h10-11,22-23,25-35,37,42-43,45H,12-19H2,1-9H3

> <INCHI_KEY>
OKZJXILGOQFWTP-UHFFFAOYSA-N

> <FORMULA>
C40H62O12

> <MOLECULAR_WEIGHT>
734.924

> <EXACT_MASS>
734.424127436

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
81.06776703707561

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-acetyl-5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-16-yl 2-methylbut-2-enoate

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.22117829766667

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.238780255297417

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.288876678140015

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2067140449656506

> <JCHEM_POLAR_SURFACE_AREA>
159.44

> <JCHEM_REFRACTIVITY>
190.284

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-acetyl-5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-16-yl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -1.121   1.130   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.637   0.859   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.160  -0.589   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.168  -1.766   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.691  -3.215   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.928  -0.140   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.935   1.037   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.458   2.486   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.419   0.766   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.427   1.944   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.911   1.672   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.896  -0.682   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.505  -5.709   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.407  -1.811   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.302  -0.173   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.207  -3.486   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.200  -2.309   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.716  -2.580   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.676  -0.860   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.669   0.317   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.146   1.766   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.630   2.037   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.107   3.485   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.591   3.756   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.099   4.662   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.576   6.111   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.615   4.391   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.608   5.569   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.124   5.298   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.139   2.943   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -7.655   2.672   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   37                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   33                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   32                                             
CONECT   11   10                                                            
CONECT   12   10   13   29                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   14   23   24   27                                             
CONECT   23   22                                                            
CONECT   24   22   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   12   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   10   33                                                  
CONECT   33   32    7                                                       
CONECT   34   24   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37    5   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    3   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   42   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Value	Source
14-Acetyl-5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-16-yl 2-methylbut-2-enoic acid	Generator
14-Acetyl-5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-16-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₄₀H₆₂O₁₂

Average Mass

734.9240 Da

Monoisotopic Mass

734.42413 Da

IUPAC Name

14-acetyl-5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-16-yl 2-methylbut-2-enoate

Traditional Name

14-acetyl-5-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-16-yl 2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

COC1CC(OC2CCC3(C)C4CC(OC(=O)C(C)=CC)C5(C)C(CCC5(O)C4CC=C3C2)C(C)=O)OC(C)C1OC1OC(C)C(O)C(OC)C1O

InChI Identifier

InChI=1S/C40H62O12/c1-10-20(2)36(44)51-30-18-28-27(40(45)16-14-26(21(3)41)39(30,40)7)12-11-24-17-25(13-15-38(24,28)6)50-31-19-29(46-8)34(23(5)48-31)52-37-33(43)35(47-9)32(42)22(4)49-37/h10-11,22-23,25-35,37,42-43,45H,12-19H2,1-9H3

InChI Key

OKZJXILGOQFWTP-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
Hoodia gordonii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Pregnane-skeleton
20-oxosteroid
Steroid ester
14-hydroxysteroid
Hydroxysteroid
Oxosteroid
Delta-5-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Carbonyl group
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	4.37	ALOGPS
logP	4.22	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.29	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	159.44 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	190.28 m³·mol⁻¹	ChemAxon
Polarizability	81.07 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

73315095

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-acetyl-7-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-3a-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl 2-methylbut-2-enoate (NP0268975)

MOL for NP0268975 (1-acetyl-7-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-3a-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl 2-methylbut-2-enoate)

3D MOL for NP0268975 (1-acetyl-7-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-3a-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl 2-methylbut-2-enoate)

3D SDF for NP0268975 (1-acetyl-7-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-3a-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl 2-methylbut-2-enoate)

3D-SDF for NP0268975 (1-acetyl-7-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-3a-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl 2-methylbut-2-enoate)

PDB for NP0268975 (1-acetyl-7-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-3a-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl 2-methylbut-2-enoate)

3D PDB for NP0268975 (1-acetyl-7-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-3a-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl 2-methylbut-2-enoate)

SMILES for NP0268975 (1-acetyl-7-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-3a-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl 2-methylbut-2-enoate)

INCHI for NP0268975 (1-acetyl-7-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-3a-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl 2-methylbut-2-enoate)

Structure for NP0268975 (1-acetyl-7-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-3a-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl 2-methylbut-2-enoate)

3D Structure for NP0268975 (1-acetyl-7-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-3a-hydroxy-9a,11a-dimethyl-1h,2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl 2-methylbut-2-enoate)