NP-MRD: Showing NP-Card for 4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxapentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate (NP0249904)

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Record Information

Version

2.0

Created at

2022-09-07 12:35:41 UTC

Updated at

2022-09-07 12:35:42 UTC

NP-MRD ID

NP0249904

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxapentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate

Description

4,5-Dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxapentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl}oxy)oxan-3-yl acetate belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. 4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxapentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate is found in Astragalus membranaceus. Based on a literature review very few articles have been published on 4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxapentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl}oxy)oxan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072214352D          

 58 65  0  0  0  0            999 V2000
    1.4577    1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    1.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    0.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    0.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6032   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3076    0.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5053    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3282    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7637    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991    3.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    1.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630    2.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390    0.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -1.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -2.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -3.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0880   -3.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320   -4.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -4.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -5.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153   -5.6756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638   -4.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517   -4.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -0.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    1.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    0.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    1.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 19 28  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 16 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 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
 38 47  1  0  0  0  0
 47 48  1  0  0  0  0
 36 49  1  0  0  0  0
 11 49  1  0  0  0  0
 49 50  1  0  0  0  0
  8 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
  6 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
  5 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

126133  0  0  0  0  0  0  0  0999 V2000
   -6.7118   -4.4992    3.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7208   -3.3758    2.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7271   -2.2070    3.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7226   -3.5179    1.5817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7305   -2.3760    0.8000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0234   -2.2547   -0.0238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2886   -0.9179   -0.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8006   -2.9409   -1.3583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9614   -3.5436   -1.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7668   -4.0022   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337   -3.5126   -0.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5674   -2.2697   -0.1550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3652   -2.1365    0.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4720   -1.1969    0.0500 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3506   -1.8364   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865   -2.2462    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526   -1.0996    1.0509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0831   -1.3271    2.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -0.9859    1.1142 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5478   -2.0154    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444   -1.7848    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606   -0.4384    0.1991 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9298   -0.3764   -1.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8533   -0.5054   -0.3402 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.0646    1.8637    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718    0.6122    0.9941 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0775    0.7035    2.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    0.4272    0.8838 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3928    1.2150    1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    1.3584    1.4712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0026    2.4701    0.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6229    3.6068    1.0723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5723    4.5204    1.3823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    5.0682    0.2581 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3033    5.6956    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525    6.2516   -0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9293    1.0129    1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990   -0.7551    2.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8762   -5.4804    3.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7426   -4.4211    4.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4993   -4.3183    4.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7361   -1.4808    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8714   -2.6945    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5178   -0.3875   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3915   -2.2349   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4283   -2.9298   -2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1304   -4.7409   -0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6862   -4.6155   -2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8822   -1.5453   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0015   -0.5787   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840   -2.7880   -1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170   -1.1722   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829   -2.7833   -0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3015   -1.8712    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1679   -3.3997   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072214352D          

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M  END
> <DATABASE_ID>
NP0249904

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(O)C(O)COC1OC1CCC23OC22CCC4(C)C(C(O)CC4(C)C2CC(OC2OC(CO)C(O)C(O)C2O)C3C1(C)C)C1(C)CCC(O1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C42H68O16/c1-19(44)53-31-27(47)21(46)18-52-35(31)56-25-10-12-42-33(36(25,2)3)22(54-34-30(50)29(49)28(48)23(17-43)55-34)15-24-39(7)16-20(45)32(38(39,6)13-14-41(24,42)58-42)40(8)11-9-26(57-40)37(4,5)51/h20-35,43,45-51H,9-18H2,1-8H3

> <INCHI_KEY>
FPMKTOHSPZKRET-UHFFFAOYSA-N

> <FORMULA>
C42H68O16

> <MOLECULAR_WEIGHT>
828.99

> <EXACT_MASS>
828.45073611

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
88.58338681890571

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxapentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl}oxy)oxan-3-yl acetate

> <JCHEM_LOGP>
-0.5996027930000023

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.746352551849522

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.1101784961653

> <JCHEM_PKA_STRONGEST_BASIC>
-2.875998036859719

> <JCHEM_POLAR_SURFACE_AREA>
246.81999999999996

> <JCHEM_REFRACTIVITY>
200.55490000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxapentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl}oxy)oxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       2.721   2.534   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.205   2.263   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.212   3.440   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.682   0.815   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.834   0.544   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.357  -0.905   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.365  -2.082   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.151  -1.811   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.675  -0.363   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.191  -0.092   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.183  -1.269   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.707   0.179   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.699  -0.998   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.222   0.451   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.738   0.722   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.731  -0.456   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.403   0.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.270  -0.506   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.216   0.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.326  -0.357   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.908   1.523   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.277   3.018   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.813   3.129   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.625   4.437   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.438   5.745   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.933   3.624   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.318   5.250   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      12.393   1.703   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.698  -1.985   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.147  -2.508   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.424  -2.849   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.208  -1.904   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.839  -3.399   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.692  -2.175   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.169  -3.624   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.653  -3.895   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.130  -5.343   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.122  -6.520   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.638  -6.249   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.631  -7.427   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.147  -7.156   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.140  -8.333   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.108  -8.875   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.101 -10.052   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.592  -9.146   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.069 -10.594   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.599  -7.969   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.083  -8.240   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.660  -2.717   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.144  -2.988   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.362  -4.513   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.002  -4.022   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.873  -1.176   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.866   0.001   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.343   1.450   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -4.335   2.627   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -1.827   1.721   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -1.304   3.169   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   57                                                  
CONECT    6    5    7   53                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   50                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   49                                             
CONECT   12   11   13                                                       
CONECT   13   12   11   14   34                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   32                                             
CONECT   17   16                                                            
CONECT   18   16   19   29                                                  
CONECT   19   18   20   21   28                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   23   19                                                       
CONECT   29   18   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   16   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   13   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   49                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   38   48                                                  
CONECT   48   47                                                            
CONECT   49   36   11   50                                                  
CONECT   50   49    8   51   52                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53    6   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55    5   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

View in JSmol

Synonyms

Value	Source
4,5-Dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxapentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl}oxy)oxan-3-yl acetic acid	Generator

Chemical Formula

C₄₂H₆₈O₁₆

Average Mass

828.9900 Da

Monoisotopic Mass

828.45074 Da

IUPAC Name

4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxapentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl}oxy)oxan-3-yl acetate

Traditional Name

4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxapentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl}oxy)oxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(O)C(O)COC1OC1CCC23OC22CCC4(C)C(C(O)CC4(C)C2CC(OC2OC(CO)C(O)C(O)C2O)C3C1(C)C)C1(C)CCC(O1)C(C)(C)O

InChI Identifier

InChI=1S/C42H68O16/c1-19(44)53-31-27(47)21(46)18-52-35(31)56-25-10-12-42-33(36(25,2)3)22(54-34-30(50)29(49)28(48)23(17-43)55-34)15-24-39(7)16-20(45)32(38(39,6)13-14-41(24,42)58-42)40(8)11-9-26(57-40)37(4,5)51/h20-35,43,45-51H,9-18H2,1-8H3

InChI Key

FPMKTOHSPZKRET-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
Astragalus membranaceus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Diterpene glycoside
Diterpenoid
Hydroxysteroid
16-hydroxysteroid
Terpene glycoside
Glycosyl compound
O-glycosyl compound
Oxepane
Monosaccharide
Oxane
Tertiary alcohol
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Acetal
Organic oxide
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Alcohol
Organic oxygen compound
Organooxygen compound
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	-0.6	ChemAxon
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	246.82 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	200.55 m³·mol⁻¹	ChemAxon
Polarizability	88.58 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

2961635

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3731237

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxapentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate (NP0249904)

MOL for NP0249904 (4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxapentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D MOL for NP0249904 (4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxapentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D SDF for NP0249904 (4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxapentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D-SDF for NP0249904 (4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxapentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

PDB for NP0249904 (4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxapentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D PDB for NP0249904 (4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxapentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

SMILES for NP0249904 (4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxapentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

INCHI for NP0249904 (4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxapentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

Structure for NP0249904 (4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxapentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)

3D Structure for NP0249904 (4,5-dihydroxy-2-({14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-oxapentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}oxy)oxan-3-yl acetate)