NP-MRD: Showing NP-Card for 8-{[4-hydroxy-5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1,10-diene-14,21-dione (NP0330529)

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Record Information

Version

1.0

Created at

2022-09-12 15:58:16 UTC

Updated at

2022-09-12 15:58:17 UTC

NP-MRD ID

NP0330529

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

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

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171520452D          

 55 62  0  0  0  0            999 V2000
   14.6170    0.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2865    0.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4666   -0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1361   -0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3162   -0.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9857   -1.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1658   -1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8353   -2.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3247   -3.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0154   -2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260   -1.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7061   -2.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2168   -1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3969   -1.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664   -2.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9075   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380   -0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487    0.5959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4394    1.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195    1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    0.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691    0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    1.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604    0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1084   -0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326    0.4568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3934    1.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455    1.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416    2.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5977   -0.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995   -0.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912   -1.7133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1386   -0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280   -1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479   -1.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784   -0.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983   -0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0579    0.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5473   -0.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3672   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8566   -1.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6764   -1.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0070   -0.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8268   -0.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1574    0.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6680    1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9772    0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3078    1.3296    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
 19 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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  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
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 22 43  1  0  0  0  0
 43 44  1  0  0  0  0
 19 44  1  0  0  0  0
 17 45  1  0  0  0  0
 45 46  1  0  0  0  0
 13 46  1  0  0  0  0
 46 47  1  0  0  0  0
 11 48  1  0  0  0  0
 48 49  1  0  0  0  0
  7 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

113120  0  0  0  0  0  0  0  0999 V2000
   11.4958    3.4254   -0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6358    2.5117   -1.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8403    1.2398   -0.8344 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6442    0.7779   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5796    0.1031   -0.8725 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0445   -0.9299   -0.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7028   -0.7648    0.2030 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8181   -1.8203   -0.3558 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9052   -1.2995   -1.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859   -2.4134    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568   -1.3576    1.5461 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1052   -1.0030    0.8568 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -1.0961    1.6391 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3929    0.3294    1.6585 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3454    1.2786    1.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    0.3092    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842   -0.6117    1.2614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0405   -0.4298    0.7356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020    0.2218    1.6150 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4584    1.5038    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3068    1.3962   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421    0.1678   -0.2032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7501   -0.5138   -1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9839   -0.7911    0.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8013   -1.8744    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7765   -1.9909   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5083   -0.6791   -0.4489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1917   -0.7479   -1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3960   -1.8322   -2.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6243    0.4313   -2.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2861    1.4734   -1.6234 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -12.4777    0.6253   -0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8237    1.3850    1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0442    0.9754    2.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5440    1.3205    0.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3290    1.5783    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0439    1.5925    0.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6446    0.5131   -0.3328 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0282    0.9362   -0.4627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0119   -0.6974    2.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310   -1.8950    1.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139   -2.0740    1.0184 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3723   -3.4658    1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   -0.2112    1.7383 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4194   -0.5841    1.6621 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2062    0.6077    2.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0464   -0.3151   -2.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3262   -0.8226   -2.0617 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5667   -1.5222   -3.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3344    0.2588   -1.8386 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5401   -0.3375   -1.4464 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3429    3.4179    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6645    1.3628   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4151    0.2165   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284   -2.6560   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974   -0.9475   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092   -3.0907    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879   -3.0670    1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0068   -1.7125    2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -1.4454    2.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    0.4781    2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    2.1069    1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824    1.2908    0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913   -0.1551   -0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -0.1971    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676    0.4697    2.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    2.1539    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225    2.0376    1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6861   -2.5924    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171520452D          

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  3 54  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0330529

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C6CC=C7C8C(COC8(C)OC7=O)OC(=O)C6CC=C5C4)OC3C)OC2C)OC(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O15/c1-18-34(43)28(46-6)16-32(48-18)54-36-20(3)50-31(15-27(36)42)53-35-19(2)49-30(14-26(35)41)51-22-11-12-39(4)21(13-22)7-8-23-25(39)10-9-24-33-29(52-37(23)44)17-47-40(33,5)55-38(24)45/h7,9,18-20,22-23,25-36,41-43H,8,10-17H2,1-6H3

> <INCHI_KEY>
XRWWJGGSZAGWSN-UHFFFAOYSA-N

> <FORMULA>
C40H58O15

> <MOLECULAR_WEIGHT>
778.889

> <EXACT_MASS>
778.377571168

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
84.120177500044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
3.3248718689999976

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.741223444467494

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.077274010951147

> <JCHEM_PKA_STRONGEST_BASIC>
-3.259343187177371

> <JCHEM_POLAR_SURFACE_AREA>
187.13

> <JCHEM_REFRACTIVITY>
189.7769

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      27.285   1.413   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      26.668   0.002   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      25.138  -0.169   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.521  -1.580   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.990  -1.751   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      22.373  -3.162   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      20.843  -3.333   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.226  -4.744   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      21.139  -5.984   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      18.695  -4.915   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.782  -3.676   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.251  -3.847   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      15.338  -2.607   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.808  -2.778   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.191  -4.189   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.894  -1.538   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.511  -0.127   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.598   1.112   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.067   0.941   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.154   2.181   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.623   2.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.006   0.599   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.093   1.839   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.476   0.428   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.041   1.905   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.759   2.758   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.228   2.586   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.166   1.472   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.069  -0.065   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.577  -0.448   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.248   0.853   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.734   2.039   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.697   2.606   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.832   3.576   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.323   3.958   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.878   5.395   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.982  -1.305   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.479  -1.668   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.650  -3.198   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.859  -0.983   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.772  -2.223   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.303  -2.052   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.920  -0.641   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.450  -0.470   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.041   0.044   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      15.955  -1.196   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.485  -1.025   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      18.399  -2.265   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      19.929  -2.093   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.546  -0.682   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      22.077  -0.511   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      22.694   0.900   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.780   2.140   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.224   1.071   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      24.841   2.482   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   54                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   49                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   48                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   46                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   45                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   44                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   43                                             
CONECT   23   22                                                            
CONECT   24   22   25   40                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   27   36                                                  
CONECT   36   35                                                            
CONECT   37   29   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   24   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   22   44                                                  
CONECT   44   43   19                                                       
CONECT   45   17   46                                                       
CONECT   46   45   13   47                                                  
CONECT   47   46                                                            
CONECT   48   11   49                                                       
CONECT   49   48    7   50                                                  
CONECT   50   49                                                            
CONECT   51    5   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52    3   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₈O₁₅

Average Mass

778.8890 Da

Monoisotopic Mass

778.37757 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C6CC=C7C8C(COC8(C)OC7=O)OC(=O)C6CC=C5C4)OC3C)OC2C)OC(C)C1O

InChI Identifier

InChI=1S/C40H58O15/c1-18-34(43)28(46-6)16-32(48-18)54-36-20(3)50-31(15-27(36)42)53-35-19(2)49-30(14-26(35)41)51-22-11-12-39(4)21(13-22)7-8-23-25(39)10-9-24-33-29(52-37(23)44)17-47-40(33,5)55-38(24)45/h7,9,18-20,22-23,25-36,41-43H,8,10-17H2,1-6H3

InChI Key

XRWWJGGSZAGWSN-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
Cynanchum stauntonii	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
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
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	2.53	ALOGPS
logP	3.32	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.08	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	187.13 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	189.78 m³·mol⁻¹	ChemAxon
Polarizability	84.12 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

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 8-{[4-hydroxy-5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1,10-diene-14,21-dione (NP0330529)

MOL for NP0330529 (8-{[4-hydroxy-5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1,10-diene-14,21-dione)

3D MOL for NP0330529 (8-{[4-hydroxy-5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1,10-diene-14,21-dione)

3D SDF for NP0330529 (8-{[4-hydroxy-5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1,10-diene-14,21-dione)

3D-SDF for NP0330529 (8-{[4-hydroxy-5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1,10-diene-14,21-dione)

PDB for NP0330529 (8-{[4-hydroxy-5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1,10-diene-14,21-dione)

3D PDB for NP0330529 (8-{[4-hydroxy-5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1,10-diene-14,21-dione)

SMILES for NP0330529 (8-{[4-hydroxy-5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1,10-diene-14,21-dione)

INCHI for NP0330529 (8-{[4-hydroxy-5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1,10-diene-14,21-dione)

Structure for NP0330529 (8-{[4-hydroxy-5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1,10-diene-14,21-dione)

3D Structure for NP0330529 (8-{[4-hydroxy-5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]docosa-1,10-diene-14,21-dione)