NP-MRD: Showing NP-Card for 2-{[5-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol (NP0188406)

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Record Information

Version

2.0

Created at

2022-09-04 04:44:08 UTC

Updated at

2022-09-04 04:44:08 UTC

NP-MRD ID

NP0188406

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[5-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Description

2-{[5-Hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-en-2'-oloxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol 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. 2-{[5-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol is found in Dracaena cochinchinensis. 2-{[5-Hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-en-2'-oloxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191522102D          

 64 72  0  0  0  0            999 V2000
    7.8955    8.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7191    8.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1724    7.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9960    7.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4494    7.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0791    6.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2555    6.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8021    7.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9785    7.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8852    5.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3385    5.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9682    4.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1446    4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7743    3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507    3.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1271    3.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6738    4.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035    3.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799    3.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266    3.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    3.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110    4.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    4.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    4.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6881    5.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2205    4.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908    5.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144    5.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8677    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6913    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2617    5.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914    4.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7861    3.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5509    3.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0738    4.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    4.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    4.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    3.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    2.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    5.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6154    4.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5324    5.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3560    5.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8093    5.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4390    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8924    3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5221    2.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6985    2.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7160    3.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1693    3.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0863    4.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9099    4.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6329    5.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0032    5.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3663    8.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1899    8.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9130    9.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2833   10.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0894    9.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6361    9.9727    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
  7 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
 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
 16 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
 21 22  1  0  0  0  0
 21 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
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  0  0  0  0
 13 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 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
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 34 41  1  0  0  0  0
 34 42  1  0  0  0  0
 23 42  1  0  0  0  0
 42 43  1  0  0  0  0
 11 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  6 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 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
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 48 57  1  0  0  0  0
 57 58  1  0  0  0  0
  4 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
  2 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END

     RDKit          3D

136144  0  0  0  0  0  0  0  0999 V2000
   -7.6683    4.7352    2.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9020    4.9214    1.1165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7301    4.1914    1.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0198    2.9056    0.5608 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9952    1.9996    0.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2702    0.9670    1.5987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3567    1.1062    2.7939 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2130    2.0846    2.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926    1.5617    1.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0134   -0.0293    3.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033   -1.1550    2.7095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5269   -0.9349    2.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735   -1.7828    2.3360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8714   -2.4888    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355   -1.7037    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679   -1.1639    1.2605 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2849    0.3476    1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795   -1.3623    2.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700   -1.7185    3.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092   -1.9772    3.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040   -1.3412    1.8733 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5828   -1.7835    0.8998 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9877   -1.4486   -0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3770   -1.7776    0.1079 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2013   -3.2840   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -1.4905    0.1261 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0471   -0.3203    1.0500 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7844   -0.2002    1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250   -1.5250    1.5855 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6896   -2.4824    2.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2096    0.1590   -0.7655 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4277    1.0090   -1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7749    1.7515   -1.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.4414   -0.5480 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1043    3.1807   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8884   -1.4893    1.8475 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.2582   -0.3330    0.9184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4845   -0.4510   -0.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5434   -0.4361   -4.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0979   -0.1962   -2.5524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9219    0.5720   -2.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4619    2.9071   -0.8714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5692    2.0760   -1.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8838    4.3162   -1.2410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5806    4.2474   -2.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7802    4.7734   -0.0861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7829    3.8228    0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3423    1.1819    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9951    1.6790    3.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485    3.0054    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191522102D          

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M  END
> <DATABASE_ID>
NP0188406

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3(O)C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(CO)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O19/c1-19-29-26(64-45(19)12-7-21(15-46)18-57-45)14-44(56)25-6-5-22-13-23(8-10-42(22,3)24(25)9-11-43(29,44)4)59-41-36(55)38(63-40-35(54)33(52)31(50)27(16-47)60-40)37(28(17-48)61-41)62-39-34(53)32(51)30(49)20(2)58-39/h5,19-21,23-41,46-56H,6-18H2,1-4H3

> <INCHI_KEY>
RZEYGJFOLQRQLB-UHFFFAOYSA-N

> <FORMULA>
C45H72O19

> <MOLECULAR_WEIGHT>
917.052

> <EXACT_MASS>
916.466780098

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
98.52361727717137

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[5-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-1.887553446999999

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.228012185675379

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.780404348289117

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2036139216619075

> <JCHEM_POLAR_SURFACE_AREA>
296.36999999999995

> <JCHEM_REFRACTIVITY>
219.19950000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      14.738  15.863   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.276  15.953   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      17.122  14.666   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      18.659  14.756   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      19.505  13.469   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      18.814  12.093   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.277  12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.431  13.290   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.893  13.200   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      16.586  10.627   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      17.432   9.340   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.741   7.964   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      15.203   7.875   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.512   6.499   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.975   6.409   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.128   7.696   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.437   6.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.591   7.606   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.900   6.230   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.362   6.141   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.516   7.427   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.685   6.131   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.994   7.659   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.744   9.179   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.112   9.886   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.207   8.803   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.751  10.244   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.745   8.893   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.436  10.269   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.973  10.359   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.820   9.072   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.357   9.161   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.222   9.411   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.531   8.035   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.987   6.594   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.467   6.344   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.491   7.536   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.028   7.286   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.004   8.477   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.035   8.976   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.555   9.226   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.626   6.952   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.394   5.430   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.969   9.430   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      19.815   8.143   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      19.660  10.806   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      21.198  10.896   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      22.044   9.609   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      21.353   8.233   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      22.199   6.946   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.508   5.570   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      19.970   5.480   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      23.736   7.035   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      24.583   5.749   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      24.428   8.412   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      25.965   8.501   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      23.581   9.698   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      24.273  11.075   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      19.350  16.132   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      20.888  16.221   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      18.504  17.418   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      19.195  18.795   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      16.967  17.329   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      16.121  18.616   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   63                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   59                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   46                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   44                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   31                                             
CONECT   17   16                                                            
CONECT   18   16   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   26                                             
CONECT   22   21                                                            
CONECT   23   21   24   42                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   18   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   16   32                                                  
CONECT   32   31   13                                                       
CONECT   33   24   34                                                       
CONECT   34   33   35   41   42                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41                                                       
CONECT   41   40   34                                                       
CONECT   42   34   23   43                                                  
CONECT   43   42                                                            
CONECT   44   11   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    6   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   57                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   48   58                                                  
CONECT   58   57                                                            
CONECT   59    4   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61    2   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₇₂O₁₉

Average Mass

917.0520 Da

Monoisotopic Mass

916.46678 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3(O)C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)OC11CCC(CO)CO1

InChI Identifier

InChI=1S/C45H72O19/c1-19-29-26(64-45(19)12-7-21(15-46)18-57-45)14-44(56)25-6-5-22-13-23(8-10-42(22,3)24(25)9-11-43(29,44)4)59-41-36(55)38(63-40-35(54)33(52)31(50)27(16-47)60-40)37(28(17-48)61-41)62-39-34(53)32(51)30(49)20(2)58-39/h5,19-21,23-41,46-56H,6-18H2,1-4H3

InChI Key

RZEYGJFOLQRQLB-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
Dracaena cochinchinensis	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
Diterpene glycoside
Oligosaccharide
Diterpenoid
14-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Terpene glycoside
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tertiary alcohol
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
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	-0.31	ALOGPS
logP	-1.9	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.78	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	296.37 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	219.2 m³·mol⁻¹	ChemAxon
Polarizability	98.52 Å³	ChemAxon
Number of Rings	9	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 2-{[5-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol (NP0188406)

MOL for NP0188406 (2-{[5-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D MOL for NP0188406 (2-{[5-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D SDF for NP0188406 (2-{[5-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D-SDF for NP0188406 (2-{[5-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

PDB for NP0188406 (2-{[5-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D PDB for NP0188406 (2-{[5-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

SMILES for NP0188406 (2-{[5-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

INCHI for NP0188406 (2-{[5-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

Structure for NP0188406 (2-{[5-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D Structure for NP0188406 (2-{[5-hydroxy-2-(hydroxymethyl)-6-[5-(hydroxymethyl)-7',9',13'-trimethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-2'-oloxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)