NP-MRD: Showing NP-Card for 7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-ethyl-5,5a-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-2-yl 4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoate (NP0297800)

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Record Information

Version

2.0

Created at

2022-09-10 08:28:57 UTC

Updated at

2022-09-10 08:28:57 UTC

NP-MRD ID

NP0297800

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-ethyl-5,5a-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-2-yl 4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoate

Description

5-{[3,4-Dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-14-ethyl-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-13-yl 4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoate belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. 7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-ethyl-5,5a-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-2-yl 4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoate is found in Allium tuberosum. 5-{[3,4-Dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-14-ethyl-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-13-yl 4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161502182D          

 65 71  0  0  0  0            999 V2000
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898   -0.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337   -1.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7049   -4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852   -3.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7974   -3.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0777   -2.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3292   -3.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1413   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0489   -4.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5807   -5.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2368   -4.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9565   -5.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485   -0.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    0.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0755    1.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004    1.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456    2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215    2.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667    3.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427    4.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879    4.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360    4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812    5.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601    4.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2706    4.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2149    3.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610    2.9242    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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 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
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 30 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 25 44  1  0  0  0  0
 44 45  1  0  0  0  0
  4 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 57 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 55 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END

     RDKit          3D

141147  0  0  0  0  0  0  0  0999 V2000
   -6.0766    0.0511    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9185    1.0157    0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456    0.3910    0.2672 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7011   -0.0330   -1.1787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4840   -1.1822   -1.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5651   -1.1601   -2.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7614   -0.0617   -2.8669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058   -2.3133   -2.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5689   -1.9439   -3.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5100   -0.9403   -2.8492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6545   -0.6308   -3.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0461   -1.4260   -1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9098   -0.5073   -0.9409 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3732   -1.0030    0.2609 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7458   -1.1825    0.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4516   -0.0025    0.0954 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.9252   -0.2474    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4294   -1.1906   -0.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4313    2.1630    0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9707    0.6837    1.9926 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4396    1.8433    2.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8713   -0.1480    1.3880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1979   -0.8999    2.3594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2382   -0.2693   -1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718    0.8842   -0.8268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2037    0.6064   -0.2939 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6286    0.4862    2.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757   -0.5356    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0837    0.2276    0.0187 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9094   -0.6140   -0.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631   -0.4648   -0.3633 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7156   -1.7009    0.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0045   -1.6400    0.5931 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4610   -3.7853   -0.3958 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1255   -1.6757   -0.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7401   -1.6345    1.2698 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6244   -0.8011    1.9521 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8009    0.0429    2.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3866    1.1427   -0.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581    2.1684   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    1.6765    0.8762 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8856    2.7102    2.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850    1.8301    0.4387 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.9573    1.6017    1.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231    1.4364    0.1897 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.1862    1.9351    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -0.4161    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375    0.8356   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7639   -2.8363   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7663   -3.0687   -3.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1693   -2.8318   -3.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1984   -1.5204   -4.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161502182D          

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M  END
> <DATABASE_ID>
NP0297800

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1C(CC2C3CC(O)C4(O)CC(CCC4(C)C3CCC12C)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O)OC(=O)CCC(C)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O20/c1-6-23-26(62-30(49)8-7-19(2)18-59-40-36(55)34(53)32(51)27(16-46)63-40)14-25-22-13-29(48)45(58)15-21(9-12-44(45,5)24(22)10-11-43(23,25)4)61-42-38(57)35(54)39(28(17-47)64-42)65-41-37(56)33(52)31(50)20(3)60-41/h19-29,31-42,46-48,50-58H,6-18H2,1-5H3

> <INCHI_KEY>
SXROYBYQKBRRSB-UHFFFAOYSA-N

> <FORMULA>
C45H76O20

> <MOLECULAR_WEIGHT>
937.083

> <EXACT_MASS>
936.492994847

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
101.17480561727498

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-14-ethyl-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl 4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoate

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-1.756110688999998

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20596672673868

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75956858100941

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826089009508

> <JCHEM_POLAR_SURFACE_AREA>
324.44

> <JCHEM_REFRACTIVITY>
221.7807000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-14-ethyl-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl 4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.861  -0.987   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      18.871  -3.977   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.380  -4.883   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      21.903  -3.435   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      21.849  -7.509   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      22.372  -6.061   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      23.888  -5.789   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.412  -4.341   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.881  -6.967   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      26.397  -6.696   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      24.358  -8.415   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      25.351  -9.592   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      22.842  -8.686   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      22.319 -10.135   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      17.301  -8.322   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      16.832  -5.696   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.851  -2.645   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.580  -1.129   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.757  -0.136   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.132  -0.605   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.860   0.911   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.412   1.434   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.765   0.441   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.141   2.950   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.307   3.473   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -1.578   4.989   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -3.027   5.512   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -3.298   7.028   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.746   7.551   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -5.017   9.067   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -2.121   8.021   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -2.392   9.537   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -0.672   7.498   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       0.505   8.490   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -0.401   5.982   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       1.047   5.458   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5   46                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   17                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   11   18   19                                             
CONECT   18   17                                                            
CONECT   19   17    7   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    3    6   23                                             
CONECT   23   22                                                            
CONECT   24   14   25                                                       
CONECT   25   24   26   44                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   42                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   32   41                                                  
CONECT   41   40                                                            
CONECT   42   30   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   25   45                                                  
CONECT   45   44                                                            
CONECT   46    4   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   64                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   60                                                  
CONECT   58   57   59                                                       
CONECT   59   58                                                            
CONECT   60   57   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   55   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

View in JSmol

Synonyms

Value	Source
5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-14-ethyl-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-13-yl 4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoic acid	Generator
5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-14-ethyl-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl 4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoic acid	Generator

Chemical Formula

C₄₅H₇₆O₂₀

Average Mass

937.0830 Da

Monoisotopic Mass

936.49299 Da

IUPAC Name

5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-14-ethyl-7,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl 4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1C(CC2C3CC(O)C4(O)CC(CCC4(C)C3CCC12C)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O)OC(=O)CCC(C)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C45H76O20/c1-6-23-26(62-30(49)8-7-19(2)18-59-40-36(55)34(53)32(51)27(16-46)63-40)14-25-22-13-29(48)45(58)15-21(9-12-44(45,5)24(22)10-11-43(23,25)4)61-42-38(57)35(54)39(28(17-47)64-42)65-41-37(56)33(52)31(50)20(3)60-41/h19-29,31-42,46-48,50-58H,6-18H2,1-5H3

InChI Key

SXROYBYQKBRRSB-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
Allium tuberosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Furostane-skeleton
Steroid ester
6-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Primary alcohol
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	-0.89	ALOGPS
logP	-1.8	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	324.44 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	221.78 m³·mol⁻¹	ChemAxon
Polarizability	101.17 Å³	ChemAxon
Number of Rings	7	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-ethyl-5,5a-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-2-yl 4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoate (NP0297800)

MOL for NP0297800 (7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-ethyl-5,5a-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-2-yl 4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoate)

3D MOL for NP0297800 (7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-ethyl-5,5a-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-2-yl 4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoate)

3D SDF for NP0297800 (7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-ethyl-5,5a-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-2-yl 4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoate)

3D-SDF for NP0297800 (7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-ethyl-5,5a-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-2-yl 4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoate)

PDB for NP0297800 (7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-ethyl-5,5a-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-2-yl 4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoate)

3D PDB for NP0297800 (7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-ethyl-5,5a-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-2-yl 4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoate)

SMILES for NP0297800 (7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-ethyl-5,5a-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-2-yl 4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoate)

INCHI for NP0297800 (7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-ethyl-5,5a-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-2-yl 4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoate)

Structure for NP0297800 (7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-ethyl-5,5a-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-2-yl 4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoate)

3D Structure for NP0297800 (7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-1-ethyl-5,5a-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-2-yl 4-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentanoate)