NP-MRD: Showing NP-Card for 6-[(5-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl)oxy]-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0¹,¹⁰.0⁴,⁹.0¹³,¹⁷]icosan-14-one (NP0257156)

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Record Information

Version

2.0

Created at

2022-09-07 22:11:50 UTC

Updated at

2022-09-07 22:11:50 UTC

NP-MRD ID

NP0257156

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(5-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl)oxy]-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0¹,¹⁰.0⁴,⁹.0¹³,¹⁷]icosan-14-one

Description

6-[(5-{[4-Hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl)oxy]-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0¹,¹⁰.0⁴,⁹.0¹³,¹⁷]Icosan-14-one belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 6-[(5-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl)oxy]-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0¹,¹⁰.0⁴,⁹.0¹³,¹⁷]icosan-14-one is found in Asclepias tuberosa. 6-[(5-{[4-Hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl)oxy]-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0¹,¹⁰.0⁴,⁹.0¹³,¹⁷]Icosan-14-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121520502D          

 64 72  0  0  0  0            999 V2000
    3.1816    2.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390    3.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    3.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4722    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479    4.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053    4.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189    4.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006    4.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    3.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    4.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674    4.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858    5.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0615    5.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799    6.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1443    6.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917    4.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4733    3.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2976    3.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7402    4.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6792    3.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366    2.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182    1.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756    1.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514    1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9088    0.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1146   -0.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3815    0.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8241    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478   -1.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235   -0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419   -0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750   -0.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5002   -2.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479   -1.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695   -2.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -2.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -2.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090   -1.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336   -1.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646   -0.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -0.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    0.5703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -0.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5250    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819   -0.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4602   -0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -1.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809   -1.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123    2.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307    3.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2065    3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663    3.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089    2.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3273    1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331    2.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758    2.0403    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
  8 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
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 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
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 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
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 48 49  2  0  0  0  0
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 36 54  1  0  0  0  0
 41 54  1  0  0  0  0
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 41 55  1  0  0  0  0
 38 56  1  0  0  0  0
 33 56  1  0  0  0  0
 21 57  1  0  0  0  0
 57 58  1  0  0  0  0
 17 58  1  0  0  0  0
 58 59  1  0  0  0  0
  5 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
  3 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END

     RDKit          3D

142150  0  0  0  0  0  0  0  0999 V2000
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   -8.7997   -0.8196    1.9974 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 04121520502D          

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M  END
> <DATABASE_ID>
NP0257156

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(OC2C(C)OC(CC2OC)OC2C(O)CC(OC3C(C)OC(CC3OC)OC3CCC4(C)C5CC6OC5(CCC4C3)OC(C)C3CCC(=O)C63C)OC2C)OC(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O16/c1-23-30-11-12-36(50)47(30,7)37-22-35-46(6)15-14-29(17-28(46)13-16-48(35,63-23)64-37)59-39-20-33(53-9)44(26(4)57-39)61-38-18-31(49)43(25(3)56-38)60-41-21-34(54-10)45(27(5)58-41)62-40-19-32(52-8)42(51)24(2)55-40/h23-35,37-45,49,51H,11-22H2,1-10H3

> <INCHI_KEY>
VIEQBBQUUWLHTG-UHFFFAOYSA-N

> <FORMULA>
C48H78O16

> <MOLECULAR_WEIGHT>
911.136

> <EXACT_MASS>
910.528986432

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
101.48815654261662

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(5-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl)oxy]-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0¹,¹⁰.0⁴,⁹.0¹³,¹⁷]icosan-14-one

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
5.7783028980000015

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.020939720333288

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.141287361732047

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2593455675946883

> <JCHEM_POLAR_SURFACE_AREA>
177.51999999999998

> <JCHEM_REFRACTIVITY>
225.9449

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(5-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl)oxy]-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0¹,¹⁰.0⁴,⁹.0¹³,¹⁷]icosan-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       5.939   5.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.113   6.539   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.574   6.473   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.748   7.773   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.209   7.707   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.383   9.007   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.155   8.941   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.868   7.576   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.042   6.276   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.406   7.510   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.233   8.810   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.520  10.175   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.982  10.241   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.269  11.606   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.269  11.672   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.771   8.744   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.484   7.379   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.022   7.313   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.848   8.613   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -8.735   5.948   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.908   4.648   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.621   3.283   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.794   1.983   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.256   2.049   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.544   3.414   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.430   0.749   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.142  -0.616   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.681  -0.682   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.507   0.618   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -10.045   0.552   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -10.872   1.852   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.316  -1.916   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.777  -1.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.065  -0.485   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.526  -0.419   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.700  -1.718   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.001  -0.347   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.412  -3.084   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.606  -4.414   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.934  -4.346   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.769  -2.982   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.930  -4.171   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.527  -4.163   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.243  -5.526   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.430  -2.867   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.969  -2.820   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.401  -1.342   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.128  -0.475   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.081   1.065   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.910  -1.417   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.713   0.110   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.382  -0.766   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.833  -0.300   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.859  -1.626   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.696  -1.975   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -2.951  -3.149   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -6.370   4.714   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -5.657   6.079   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.119   6.145   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.497   6.342   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       1.323   5.042   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.611   3.677   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.862   5.108   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       3.688   3.809   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   63                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   60                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18   58                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   57                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   23   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   27   33                                                       
CONECT   33   32   34   56                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   54                                             
CONECT   37   36                                                            
CONECT   38   36   39   56                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   54   55                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   45   51   52                                             
CONECT   51   50                                                            
CONECT   52   50   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53   36   41                                                  
CONECT   55   52   41                                                       
CONECT   56   38   33                                                       
CONECT   57   21   58                                                       
CONECT   58   57   17   59                                                  
CONECT   59   58                                                            
CONECT   60    5   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61    3   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

C₄₈H₇₈O₁₆

Average Mass

911.1360 Da

Monoisotopic Mass

910.52899 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(OC2C(C)OC(CC2OC)OC2C(O)CC(OC3C(C)OC(CC3OC)OC3CCC4(C)C5CC6OC5(CCC4C3)OC(C)C3CCC(=O)C63C)OC2C)OC(C)C1O

InChI Identifier

InChI=1S/C48H78O16/c1-23-30-11-12-36(50)47(30,7)37-22-35-46(6)15-14-29(17-28(46)13-16-48(35,63-23)64-37)59-39-20-33(53-9)44(26(4)57-39)61-38-18-31(49)43(25(3)56-38)60-41-21-34(54-10)45(27(5)58-41)62-40-19-32(52-8)42(51)24(2)55-40/h23-35,37-45,49,51H,11-22H2,1-10H3

InChI Key

VIEQBBQUUWLHTG-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
Asclepias tuberosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Naphthofuran
Glycosyl compound
O-glycosyl compound
Ketal
1,3-dioxepane
Dioxepane
Oxane
Tetrahydrofuran
Ketone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	2.52	ALOGPS
logP	5.78	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	13.14	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	177.52 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	225.94 m³·mol⁻¹	ChemAxon
Polarizability	101.49 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 6-[(5-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl)oxy]-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0¹,¹⁰.0⁴,⁹.0¹³,¹⁷]icosan-14-one (NP0257156)

MOL for NP0257156 (6-[(5-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl)oxy]-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0¹,¹⁰.0⁴,⁹.0¹³,¹⁷]icosan-14-one)

3D MOL for NP0257156 (6-[(5-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl)oxy]-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0¹,¹⁰.0⁴,⁹.0¹³,¹⁷]icosan-14-one)

3D SDF for NP0257156 (6-[(5-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl)oxy]-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0¹,¹⁰.0⁴,⁹.0¹³,¹⁷]icosan-14-one)

3D-SDF for NP0257156 (6-[(5-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl)oxy]-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0¹,¹⁰.0⁴,⁹.0¹³,¹⁷]icosan-14-one)

PDB for NP0257156 (6-[(5-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl)oxy]-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0¹,¹⁰.0⁴,⁹.0¹³,¹⁷]icosan-14-one)

3D PDB for NP0257156 (6-[(5-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl)oxy]-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0¹,¹⁰.0⁴,⁹.0¹³,¹⁷]icosan-14-one)

SMILES for NP0257156 (6-[(5-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl)oxy]-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0¹,¹⁰.0⁴,⁹.0¹³,¹⁷]icosan-14-one)

INCHI for NP0257156 (6-[(5-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl)oxy]-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0¹,¹⁰.0⁴,⁹.0¹³,¹⁷]icosan-14-one)

Structure for NP0257156 (6-[(5-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl)oxy]-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0¹,¹⁰.0⁴,⁹.0¹³,¹⁷]icosan-14-one)

3D Structure for NP0257156 (6-[(5-{[4-hydroxy-5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl)oxy]-9,13,18-trimethyl-19,20-dioxapentacyclo[10.7.1.0¹,¹⁰.0⁴,⁹.0¹³,¹⁷]icosan-14-one)