NP-MRD: Showing NP-Card for 12-hydroxy-8-{[5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1(21),10-dien-14-one (NP0188910)

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Record Information

Version

2.0

Created at

2022-09-04 05:19:10 UTC

Updated at

2022-09-04 05:19:10 UTC

NP-MRD ID

NP0188910

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-hydroxy-8-{[5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1(21),10-dien-14-one

Description

12-Hydroxy-8-{[5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]Docosa-1(21),10-dien-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. 12-hydroxy-8-{[5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1(21),10-dien-14-one is found in Vincetoxicum pycnostelma. 12-Hydroxy-8-{[5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]Docosa-1(21),10-dien-14-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231518412D          

 56 63  0  0  0  0            999 V2000
   11.9985   -1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6680   -0.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1574    0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8268    1.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3162    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9857    2.5190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1658    2.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8353    3.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3247    4.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0154    3.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260    2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061    2.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2168    2.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5473    1.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3672    1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0579    0.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380    0.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9075    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3969    2.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    3.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5557    3.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487    0.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4394   -0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195   -0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996   -0.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691    0.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364   -0.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494   -0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295   -0.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446   -1.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455   -1.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326    0.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5977    1.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995    1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    2.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386    1.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    2.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975    2.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479    1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784    1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983    1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604    0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8566    2.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6764    1.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0070    1.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1361    1.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4666    0.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2865    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9772    0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3078   -0.5046    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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 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
 26 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  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 28 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 26 46  1  0  0  0  0
 46 47  1  0  0  0  0
 23 47  1  0  0  0  0
 38 48  1  0  0  0  0
 31 48  1  0  0  0  0
 34 48  1  0  0  0  0
 11 49  1  0  0  0  0
 49 50  1  0  0  0  0
  7 50  1  0  0  0  0
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  5 52  1  0  0  0  0
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 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

118125  0  0  0  0  0  0  0  0999 V2000
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   10.0503   -2.3500    0.5806 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1229    1.2022    0.4318 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2340    1.9829    1.3884 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8273    3.1877    1.7593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9437    2.3573    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146    1.0716    0.3336 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5506    1.0855   -0.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    0.8978   -0.8201 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5812    2.0755   -1.5643 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3824    2.4321   -2.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386    1.9764   -1.7862 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4331    0.4875   -0.7154 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.5361   -0.7911   -1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4832    0.2349   -0.7200 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5160   -0.3847   -2.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7642    0.7632    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231518412D          

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M  END
> <DATABASE_ID>
NP0188910

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(OC2C(O)CC(OC3C(C)OC(CC3OC)OC3CCC4(C)C5CCC6=COC7(C)OCC(OC(=O)C5C(O)C=C4C3)C67)OC2C)OC(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O15/c1-19-36(44)28(46-6)15-33(50-19)55-37-20(2)51-31(14-27(37)43)56-38-21(3)52-32(16-29(38)47-7)53-24-10-11-40(4)23(12-24)13-26(42)34-25(40)9-8-22-17-48-41(5)35(22)30(18-49-41)54-39(34)45/h13,17,19-21,24-38,42-44H,8-12,14-16,18H2,1-7H3

> <INCHI_KEY>
AAFWYAODWHKZTF-UHFFFAOYSA-N

> <FORMULA>
C41H62O15

> <MOLECULAR_WEIGHT>
794.932

> <EXACT_MASS>
794.408871296

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
86.12657928718131

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-hydroxy-8-{[5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1(21),10-dien-14-one

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.902523365999998

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.867646448812021

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.112408833858428

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1032416163887246

> <JCHEM_POLAR_SURFACE_AREA>
179.29

> <JCHEM_REFRACTIVITY>
195.05970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-hydroxy-8-{[5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1(21),10-dien-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      22.397  -2.011   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      21.780  -0.600   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      22.694   0.640   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.077   2.051   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.990   3.291   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      22.373   4.702   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      20.843   4.873   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.226   6.284   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      21.139   7.524   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      18.695   6.455   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.782   5.216   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.251   5.387   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      15.338   4.147   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.955   2.736   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.485   2.565   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.041   1.496   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.511   1.667   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.894   3.078   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.808   4.318   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.191   5.729   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.104   6.969   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.598   0.428   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.067   0.599   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.154  -0.641   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.623  -0.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.006   0.941   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.093  -0.299   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.476   1.112   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.041  -0.365   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.759  -1.218   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.228  -1.046   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.323  -2.418   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.832  -2.036   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.734  -0.499   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.697  -1.066   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.248   0.687   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.577   1.988   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.069   1.605   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.982   2.845   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.479   3.208   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.650   4.738   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.859   2.523   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.772   3.763   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.155   5.174   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.303   3.592   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.920   2.181   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.450   2.010   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.166   0.068   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      18.399   3.805   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      19.929   3.633   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.546   2.222   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      24.521   3.120   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      25.138   1.709   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      26.668   1.538   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      24.224   0.469   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      24.841  -0.942   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   55                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   52                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   50                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   49                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   13   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   47                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   46                                             
CONECT   27   26                                                            
CONECT   28   26   29   42                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   48                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   48                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   48                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   28   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   26   47                                                  
CONECT   47   46   23                                                       
CONECT   48   38   31   34                                                  
CONECT   49   11   50                                                       
CONECT   50   49    7   51                                                  
CONECT   51   50                                                            
CONECT   52    5   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    3   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₂O₁₅

Average Mass

794.9320 Da

Monoisotopic Mass

794.40887 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(OC2C(O)CC(OC3C(C)OC(CC3OC)OC3CCC4(C)C5CCC6=COC7(C)OCC(OC(=O)C5C(O)C=C4C3)C67)OC2C)OC(C)C1O

InChI Identifier

InChI=1S/C41H62O15/c1-19-36(44)28(46-6)15-33(50-19)55-37-20(2)51-31(14-27(37)43)56-38-21(3)52-32(16-29(38)47-7)53-24-10-11-40(4)23(12-24)13-26(42)34-25(40)9-8-22-17-48-41(5)35(22)30(18-49-41)54-39(34)45/h13,17,19-21,24-38,42-44H,8-12,14-16,18H2,1-7H3

InChI Key

AAFWYAODWHKZTF-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
Vincetoxicum pycnostelma	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
Glycosyl compound
O-glycosyl compound
Furofuran
Ketal
Oxane
Dihydrofuran
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
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	1.87	ALOGPS
logP	2.9	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.11	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	179.29 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	195.06 m³·mol⁻¹	ChemAxon
Polarizability	86.13 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

176142

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-hydroxy-8-{[5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1(21),10-dien-14-one (NP0188910)

MOL for NP0188910 (12-hydroxy-8-{[5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1(21),10-dien-14-one)

3D MOL for NP0188910 (12-hydroxy-8-{[5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1(21),10-dien-14-one)

3D SDF for NP0188910 (12-hydroxy-8-{[5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1(21),10-dien-14-one)

3D-SDF for NP0188910 (12-hydroxy-8-{[5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1(21),10-dien-14-one)

PDB for NP0188910 (12-hydroxy-8-{[5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1(21),10-dien-14-one)

3D PDB for NP0188910 (12-hydroxy-8-{[5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1(21),10-dien-14-one)

SMILES for NP0188910 (12-hydroxy-8-{[5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1(21),10-dien-14-one)

INCHI for NP0188910 (12-hydroxy-8-{[5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1(21),10-dien-14-one)

Structure for NP0188910 (12-hydroxy-8-{[5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1(21),10-dien-14-one)

3D Structure for NP0188910 (12-hydroxy-8-{[5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1(21),10-dien-14-one)