NP-MRD: Showing NP-Card for 4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-10-hydroxy-9a-methyl-11-oxo-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl)oxolan-2-one (NP0326417)

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Record Information

Version

2.0

Created at

2022-09-12 07:56:45 UTC

Updated at

2022-09-12 07:56:46 UTC

NP-MRD ID

NP0326417

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-10-hydroxy-9a-methyl-11-oxo-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl)oxolan-2-one

Description

4-(5-{[5-({3,4-Dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-17-hydroxy-2-methyl-16-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-11(15)-en-14-yl)oxolan-2-one 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. 4-(5-{[5-({3,4-Dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-17-hydroxy-2-methyl-16-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-11(15)-en-14-yl)oxolan-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241502102D          

 55 62  0  0  0  0            999 V2000
    8.4420    8.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6299    8.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3496    7.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375    7.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572    6.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890    5.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087    4.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    4.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    4.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421   -1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377   -1.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329    5.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450    5.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6011    5.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8814    6.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056    7.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    7.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2859    8.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541    9.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    8.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3784    9.4332    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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 36 41  1  0  0  0  0
 22 42  1  0  0  0  0
 17 42  1  0  0  0  0
 15 43  1  0  0  0  0
 43 44  1  0  0  0  0
 11 44  1  0  0  0  0
 44 45  1  0  0  0  0
  9 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
  6 48  1  0  0  0  0
 48 49  1  0  0  0  0
  4 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
  2 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

113120  0  0  0  0  0  0  0  0999 V2000
   11.9682    0.2768   -2.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7112   -0.5336   -2.7605 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8216   -0.4665   -1.7113 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6005   -1.0099   -2.1223 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5956   -0.8696   -1.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3940   -0.4411   -1.2727 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2773    1.0063   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9616    1.1785   -0.2902 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7597    0.5516    0.9830 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4538    0.6537    1.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680    1.5997    2.3290 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2741    2.6412    1.6184 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8781    3.5572    2.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0095    1.8815    1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349    1.1874    2.4422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8987    1.5727    2.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    0.5145    2.3976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8599    0.7190    3.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2524    0.7853    2.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   -0.3163    1.8460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6282   -1.5932    2.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633   -0.4508    0.8235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9411   -0.4345   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2167   -1.1427   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2232   -1.0889    0.2393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5740   -0.7747   -0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7285    0.4039   -0.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9023    1.4832   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8902    2.5667   -1.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0607    1.3776    0.8173 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6696    2.1607    1.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8990   -0.0365    1.2414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7827    0.2481   -1.9001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4546    1.5188   -2.2924 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1446    2.1623   -1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5211    2.1296   -1.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8307    1.3204   -2.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9445    0.7884   -2.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6070    1.1691   -3.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7508   -0.7106   -1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8349   -1.5315   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092    0.6329    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    1.5292    3.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578    1.0917    3.5471 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1546    1.5988    4.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2348   -0.8289    0.8741 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5012   -1.0628    1.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3010   -1.2251   -0.6184 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0442   -0.9632   -1.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7653   -2.4753   -2.5933 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3882   -2.5963   -3.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722   -2.9589   -2.5119 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4860   -3.2861   -1.2192 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1482   -1.9468   -3.0557 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.6863   -0.2762   -1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429   -0.1229   -3.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3853   -0.4894   -3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4869    1.6807   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0347    1.1861    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767    1.1708    1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0834    2.1123    2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114    3.0794    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028    4.4553    2.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2634    1.0790    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767    2.5541    0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4604    0.0888    2.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -0.4208    2.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079    1.7461    3.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218    0.0228    4.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467    0.5699    3.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3936    1.7724    2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6703   -1.7812    3.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092   -2.4956    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3106    3.0853    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4723   -0.1966   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241502102D          

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  2 54  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0326417

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2COC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5C(O)C(=O)C5=C6CCC5C5COC(=O)C5)C4)OC3C)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H58O16/c1-15-29(42)33(46)35(48)38(52-15)54-24-14-50-37(34(47)30(24)43)55-36-16(2)51-26(12-23(36)40)53-19-8-9-39(3)18(11-19)4-5-22-21-7-6-20(17-10-25(41)49-13-17)27(21)31(44)32(45)28(22)39/h15-20,22-24,26,28-30,32-38,40,42-43,45-48H,4-14H2,1-3H3

> <INCHI_KEY>
OJPPSZAJYSXNIX-UHFFFAOYSA-N

> <FORMULA>
C39H58O16

> <MOLECULAR_WEIGHT>
782.877

> <EXACT_MASS>
782.372485788

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
82.88848291989936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(5-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-17-hydroxy-2-methyl-16-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-11(15)-en-14-yl)oxolan-2-one

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
-0.014146082999999643

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.428352901585704

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.917165183100499

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2594238987700628

> <JCHEM_POLAR_SURFACE_AREA>
240.35999999999996

> <JCHEM_REFRACTIVITY>
186.33580000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(5-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-17-hydroxy-2-methyl-16-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-11(15)-en-14-yl)oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      15.758  15.254   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.242  14.983   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.719  13.534   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      12.203  13.263   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.680  11.815   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.673  10.638   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.150   9.189   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.142   8.012   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.658   8.283   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.636   4.751   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      15.597   3.032   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.964  -2.398   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.932  -2.940   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.131  -3.824   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.084  -2.878   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.564  -3.306   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.439  -1.430   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.089   3.938   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.619   6.564   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.181   9.731   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      16.697  10.002   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.189  10.909   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      14.712  12.357   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      11.211  14.441   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.695  14.170   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      11.734  15.889   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      10.741  17.066   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      13.250  16.160   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      13.773  17.609   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   54                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   50                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   48                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   46                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   44                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   43                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   42                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   26                                             
CONECT   21   20                                                            
CONECT   22   20   23   42                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   20   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   35                                                  
CONECT   32   31   25   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31   36                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   36                                                       
CONECT   42   22   17                                                       
CONECT   43   15   44                                                       
CONECT   44   43   11   45                                                  
CONECT   45   44                                                            
CONECT   46    9   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46    6   49                                                  
CONECT   49   48                                                            
CONECT   50    4   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52    2   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₈O₁₆

Average Mass

782.8770 Da

Monoisotopic Mass

782.37249 Da

IUPAC Name

4-(5-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-17-hydroxy-2-methyl-16-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-11(15)-en-14-yl)oxolan-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2COC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5C(O)C(=O)C5=C6CCC5C5COC(=O)C5)C4)OC3C)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C39H58O16/c1-15-29(42)33(46)35(48)38(52-15)54-24-14-50-37(34(47)30(24)43)55-36-16(2)51-26(12-23(36)40)53-19-8-9-39(3)18(11-19)4-5-22-21-7-6-20(17-10-25(41)49-13-17)27(21)31(44)32(45)28(22)39/h15-20,22-24,26,28-30,32-38,40,42-43,45-48H,4-14H2,1-3H3

InChI Key

OJPPSZAJYSXNIX-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 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
Oligosaccharide
Steroid lactone
Hydroxysteroid
12-oxosteroid
11-hydroxysteroid
Oxosteroid
Glycosyl compound
O-glycosyl compound
Cyclohexenone
Gamma butyrolactone
Oxane
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.92	ALOGPS
logP	-0.014	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	240.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	186.34 m³·mol⁻¹	ChemAxon
Polarizability	82.89 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

14888398

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-10-hydroxy-9a-methyl-11-oxo-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl)oxolan-2-one (NP0326417)

MOL for NP0326417 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-10-hydroxy-9a-methyl-11-oxo-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl)oxolan-2-one)

3D MOL for NP0326417 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-10-hydroxy-9a-methyl-11-oxo-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl)oxolan-2-one)

3D SDF for NP0326417 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-10-hydroxy-9a-methyl-11-oxo-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl)oxolan-2-one)

3D-SDF for NP0326417 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-10-hydroxy-9a-methyl-11-oxo-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl)oxolan-2-one)

PDB for NP0326417 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-10-hydroxy-9a-methyl-11-oxo-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl)oxolan-2-one)

3D PDB for NP0326417 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-10-hydroxy-9a-methyl-11-oxo-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl)oxolan-2-one)

SMILES for NP0326417 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-10-hydroxy-9a-methyl-11-oxo-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl)oxolan-2-one)

INCHI for NP0326417 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-10-hydroxy-9a-methyl-11-oxo-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl)oxolan-2-one)

Structure for NP0326417 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-10-hydroxy-9a-methyl-11-oxo-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl)oxolan-2-one)

3D Structure for NP0326417 (4-(7-{[5-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-10-hydroxy-9a-methyl-11-oxo-1h,2h,3h,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthren-1-yl)oxolan-2-one)