NP-MRD: Showing NP-Card for 2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0224854)

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Record Information

Version

2.0

Created at

2022-09-06 03:24:19 UTC

Updated at

2022-09-06 03:24:19 UTC

NP-MRD ID

NP0224854

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-{[4-Hydroxy-2-(hydroxymethyl)-6-{[6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan-16-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-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. Based on a literature review very few articles have been published on 2-{[4-hydroxy-2-(hydroxymethyl)-6-{[6-methoxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan-16-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062205242D          

 74 82  0  0  0  0            999 V2000
    3.1293   -1.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -2.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696   -3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486   -3.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675   -3.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073   -4.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465   -3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654   -4.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556   -4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3954   -3.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163   -3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562   -2.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6975   -4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185   -4.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0773   -3.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3920   -6.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5720   -6.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8807   -7.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5494   -7.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7007   -7.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1893   -7.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0320   -6.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8520   -6.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172   -3.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5372   -3.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2286   -2.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5599   -2.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0938   -0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6052    0.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9138    0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2451    0.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4025   -0.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2225   -0.5228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853   -3.9166    0.0000 C   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
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  5  6  1  0  0  0  0
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  3 21  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 35 36  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  1  0  0  0  0
 37 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 32 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 53 61  1  0  0  0  0
 61 62  1  0  0  0  0
 30 63  1  0  0  0  0
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 28 65  1  0  0  0  0
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 25 67  1  0  0  0  0
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  3 73  1  0  0  0  0
 73 74  1  0  0  0  0
M  END

     RDKit          3D

162170  0  0  0  0  0  0  0  0999 V2000
    5.9293   -1.2421   -1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5830   -0.0831   -0.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075    0.3632    0.3363 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6313    0.6881   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5050    1.1985    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9099    1.5146    0.5653 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8175    2.5521   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847    0.3089    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9457    0.7066   -0.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7550   -0.3644   -0.6285 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.0532   -0.2387   -0.1765 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.7060    2.0655   -0.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4559   -0.8923   -1.4761 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.0537   -1.0375   -2.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    1.6061    0.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    1.5254    1.6846 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3300    1.7973    1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    0.7482    2.3807 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -12.2449    2.2053   -3.1515 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.2380    3.4687   -3.7674 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0984   -1.1054    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6616   -0.7412    1.8114 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062205242D          

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    9.7686   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5915   -3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3853   -3.9166    0.0000 C   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
  6  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
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
 21 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 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
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  1  0  0  0  0
 37 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 32 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 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
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 53 61  1  0  0  0  0
 61 62  1  0  0  0  0
 30 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 28 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 25 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 24 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 22 72  1  0  0  0  0
 72 73  1  0  0  0  0
  3 73  1  0  0  0  0
 73 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224854

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C52H88O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h21-49,53-64H,8-20H2,1-7H3

> <INCHI_KEY>
PKQMVOYTTCIARJ-UHFFFAOYSA-N

> <FORMULA>
C52H88O22

> <MOLECULAR_WEIGHT>
1065.254

> <EXACT_MASS>
1064.576724474

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
162

> <JCHEM_AVERAGE_POLARIZABILITY>
115.56806623081259

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-0.1752147826666634

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.187255352148751

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751489821489

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483772987566265

> <JCHEM_POLAR_SURFACE_AREA>
335.06

> <JCHEM_REFRACTIVITY>
254.24300000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       5.841  -2.452   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.850  -3.992   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.188  -4.755   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.290  -6.006   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.757  -5.853   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.859  -7.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.494  -8.507   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.327  -6.952   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.429  -8.203   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.104  -8.050   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.738  -6.647   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.271  -6.495   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.905  -5.091   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.007  -3.841   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.169  -7.746   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.701  -7.593   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.534  -9.149   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.433 -10.400   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.002  -9.301   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.368 -10.705   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.806  -3.344   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.339  -3.497   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.668  -2.719   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.818  -3.743   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.349  -3.573   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.968  -2.163   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.498  -1.993   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.410  -3.234   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.941  -3.065   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.853  -4.305   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      20.384  -4.136   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      21.296  -5.377   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      20.678  -6.787   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      21.590  -8.028   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.971  -9.438   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      19.441  -9.608   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      23.120  -7.858   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      24.033  -9.099   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      23.414 -10.509   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      21.884 -10.679   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      21.265 -12.089   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.734 -12.259   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.177 -13.330   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      21.559 -14.740   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      23.708 -13.160   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      24.620 -14.401   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      24.326 -11.750   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      25.857 -11.580   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      23.739  -6.448   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      25.269  -6.278   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      22.827  -5.207   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      23.445  -3.797   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      22.533  -2.556   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      21.002  -2.725   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      20.090  -1.485   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      18.559  -1.654   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      20.708  -0.074   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      19.796   1.167   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      22.239   0.095   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      22.858   1.506   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      23.151  -1.145   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      24.682  -0.976   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      18.235  -5.716   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      16.704  -5.885   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      15.792  -4.645   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      15.173  -6.055   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      14.261  -4.814   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      13.643  -6.225   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      12.112  -6.394   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      11.200  -5.153   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      10.438  -6.491   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       9.668  -5.001   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       8.338  -5.779   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       8.186  -7.311   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21   73                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   10   20                                                  
CONECT   20   19                                                            
CONECT   21    3   22                                                       
CONECT   22   21   23   72                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   70                                                  
CONECT   25   24   26   67                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   65                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   63                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   51                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   49                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   39   48                                                  
CONECT   48   47                                                            
CONECT   49   37   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   32   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   61                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   53   62                                                  
CONECT   62   61                                                            
CONECT   63   30   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   28   66   67                                             
CONECT   66   65                                                            
CONECT   67   65   25   68                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   24   71   72                                             
CONECT   71   70                                                            
CONECT   72   70   22   73                                                  
CONECT   73   72    3   74                                                  
CONECT   74   73                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  164    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₂H₈₈O₂₂

Average Mass

1065.2540 Da

Monoisotopic Mass

1064.57672 Da

IUPAC Name

2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C52H88O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h21-49,53-64H,8-20H2,1-7H3

InChI Key

PKQMVOYTTCIARJ-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 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
Furostane-skeleton
Oligosaccharide
Diterpenoid
Terpene glycoside
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Ketal
Fatty acyl
Oxane
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Acetal
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	-0.18	ChemAxon
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	335.06 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	254.24 m³·mol⁻¹	ChemAxon
Polarizability	115.57 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

73800786

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0224854)

MOL for NP0224854 (2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0224854 (2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0224854 (2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0224854 (2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0224854 (2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0224854 (2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0224854 (2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0224854 (2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0224854 (2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0224854 (2-[4-(16-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)