NP-MRD: Showing NP-Card for (5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0223018)

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Record Information

Version

2.0

Created at

2022-09-06 01:00:08 UTC

Updated at

2022-09-06 01:00:08 UTC

NP-MRD ID

NP0223018

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Description

(5-{[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate 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. (5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Newbouldia laevis. Based on a literature review very few articles have been published on (5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062203002D          

 54 58  0  0  0  0            999 V2000
   -4.1515   -6.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -6.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461   -7.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256   -7.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -8.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202   -8.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -7.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359   -7.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208   -7.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -6.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919   -6.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -5.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -5.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -4.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -4.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -3.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600   -3.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956   -3.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -2.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2462   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667   -1.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022   -0.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516   -2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3721   -2.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2161   -3.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -4.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -0.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887   -0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -0.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -3.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727   -3.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371   -4.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -4.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -3.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -3.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327   -3.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -2.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122   -2.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -2.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -4.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221   -5.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -8.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6967   -8.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816   -8.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021   -8.3988    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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 18 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  1  0  0  0  0
 37 49  1  0  0  0  0
 12 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END


  Mrv1652309062203002D          

 54 58  0  0  0  0            999 V2000
   -4.1515   -6.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -6.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461   -7.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256   -7.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -8.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7202   -8.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -7.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359   -7.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208   -7.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -6.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919   -6.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -5.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -5.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -4.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -4.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -3.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600   -3.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956   -3.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9106   -2.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2462   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667   -1.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4022   -0.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516   -2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3721   -2.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2161   -3.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -4.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -0.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887   -0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -0.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -1.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -3.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727   -3.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1371   -4.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833   -4.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1683   -3.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -3.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327   -3.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -2.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122   -2.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -2.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -4.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221   -5.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -8.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6967   -8.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816   -8.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0021   -8.3988    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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 18 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  1  0  0  0  0
 37 49  1  0  0  0  0
 12 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0223018

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OCC2OC(OCCC3=CC=C(O)C(O)=C3)C(OC3OCC(O)(CO)C3O)C(OC3OC(C)C(O)C(O)C3O)C2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O19/c1-16-25(41)27(43)28(44)32(51-16)53-29-26(42)23(13-49-24(40)8-5-17-4-7-20(38)22(12-17)47-2)52-33(48-10-9-18-3-6-19(37)21(39)11-18)30(29)54-34-31(45)35(46,14-36)15-50-34/h3-8,11-12,16,23,25-34,36-39,41-46H,9-10,13-15H2,1-2H3

> <INCHI_KEY>
SSINDPAYUSUNDH-UHFFFAOYSA-N

> <FORMULA>
C35H46O19

> <MOLECULAR_WEIGHT>
770.734

> <EXACT_MASS>
770.263329261

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
75.8656732806536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
-0.3111796436666649

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.000233446574665

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.305617213740915

> <JCHEM_PKA_STRONGEST_BASIC>
-3.656257152374284

> <JCHEM_POLAR_SURFACE_AREA>
293.21

> <JCHEM_REFRACTIVITY>
179.55560000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.749 -13.025   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.218 -12.864   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.313 -14.110   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.781 -13.949   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.876 -15.195   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.344 -15.034   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.718 -13.627   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.814 -13.466   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.719 -14.712   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.440 -12.059   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.972 -11.898   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.598 -10.491   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.129 -10.330   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.756  -8.923   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.287  -8.762   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.914  -7.356   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.445  -7.195   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.072  -5.788   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.167  -4.542   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.793  -3.135   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.324  -2.974   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.951  -1.567   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.230  -4.220   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.761  -4.059   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.603  -5.627   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.851  -7.678   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.477  -6.271   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.572  -5.025   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.032  -5.025   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.556  -3.560   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.802  -2.655   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.771  -1.511   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.832  -1.511   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.339  -1.831   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.048  -3.560   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.512  -3.084   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.319  -7.839   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.414  -6.593   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.882  -6.754   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.256  -8.160   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.276  -8.321   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.902  -9.728   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.181  -7.076   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.712  -7.237   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.554  -5.669   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.460  -4.423   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.023  -5.508   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.604  -4.101   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.693  -9.245   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.161  -9.406   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.502 -16.602   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.034 -16.763   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.939 -15.517   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -7.471 -15.678   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   49                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   18                                                       
CONECT   26   14   27   37                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   35                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   31   28   36                                                  
CONECT   36   35                                                            
CONECT   37   26   38   49                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   39   48                                                  
CONECT   48   47                                                            
CONECT   49   37   12   50                                                  
CONECT   50   49                                                            
CONECT   51    5   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52    3   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Value	Source
(5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₅H₄₆O₁₉

Average Mass

770.7340 Da

Monoisotopic Mass

770.26333 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OCC2OC(OCCC3=CC=C(O)C(O)=C3)C(OC3OCC(O)(CO)C3O)C(OC3OC(C)C(O)C(O)C3O)C2O)=CC=C1O

InChI Identifier

InChI=1S/C35H46O19/c1-16-25(41)27(43)28(44)32(51-16)53-29-26(42)23(13-49-24(40)8-5-17-4-7-20(38)22(12-17)47-2)52-33(48-10-9-18-3-6-19(37)21(39)11-18)30(29)54-34-31(45)35(46,14-36)15-50-34/h3-8,11-12,16,23,25-34,36-39,41-46H,9-10,13-15H2,1-2H3

InChI Key

SSINDPAYUSUNDH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Newbouldia laevis	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
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Tyrosol derivative
Anisole
Methoxybenzene
Catechol
Phenoxy compound
Phenol ether
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
Oxane
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Oxolane
Secondary alcohol
Carboxylic acid ester
Ether
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

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

85203068

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0223018)

MOL for NP0223018 ((5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0223018 ((5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0223018 ((5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0223018 ((5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0223018 ((5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0223018 ((5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0223018 ((5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0223018 ((5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0223018 ((5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0223018 ((5-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)