NP-MRD: Showing NP-Card for (2r,3r,4r,5r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0235639)

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Record Information

Version

2.0

Created at

2022-09-06 18:20:26 UTC

Updated at

2022-09-06 18:20:26 UTC

NP-MRD ID

NP0235639

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Lamiophlomiside A 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. (2r,3r,4r,5r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Phlomoides rotata. Based on a literature review very few articles have been published on Lamiophlomiside A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062220202D          

 55 59  0  0  1  0            999 V2000
   -0.0576  -10.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425  -10.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070   -9.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -8.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563   -7.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8413   -7.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6617   -7.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -6.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8111   -5.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671   -6.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521   -6.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1165   -5.2519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2960   -5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9605   -4.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454   -3.7445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2704   -3.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5253   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4099   -1.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059   -1.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989   -2.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904   -2.9599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4058   -2.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6014   -4.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219   -4.6707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9068   -4.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7273   -4.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2122   -3.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0327   -3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3683   -4.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1887   -4.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6737   -3.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4942   -3.7670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3381   -2.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8230   -2.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4875   -1.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5176   -2.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7575   -5.4244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5779   -5.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2725   -6.0918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6081   -6.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232   -7.5129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3027   -7.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178   -8.0941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9973   -8.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533   -8.8478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6684   -9.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738   -8.9340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3094   -9.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587   -8.2666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2792   -8.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642   -7.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -8.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135   -9.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -9.8377    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
  5  6  1  0  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
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  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  1  1  0  0  0
 18 20  1  6  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  1  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  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  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 29 37  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  6  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 42 50  1  0  0  0  0
 50 51  1  1  0  0  0
  5 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
    4.9431   -5.1200    3.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -4.3001    3.5573 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057   -2.9838    3.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731   -2.3231    2.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305   -1.0208    2.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488   -0.3410    1.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -0.8404    1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127   -0.0523    1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6895    1.1304    0.7414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -0.5722    1.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421    0.1879    0.5487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8847    0.4555    1.6464 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2681    0.4183    2.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358    0.5567    4.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320    1.7234    4.1567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5959    2.3855    5.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5397    1.9171    6.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8016    1.8612    5.4527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4166    3.0987    5.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8122    0.8944    6.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9426    0.8538    5.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3124    1.4401    4.1058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9706    2.1705    3.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538    1.5719    1.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    1.7795   -0.0457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9815    2.8297   -0.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7022    3.9474   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8225    5.0655   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    4.6585   -2.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8932    4.4649   -4.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1758    3.0973   -3.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    2.8397   -2.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    4.0768   -2.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7128    0.5852   -0.9184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9738   -0.0483   -1.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168   -0.4092   -0.5654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9149   -0.7256   -1.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024   -2.0313   -2.1250 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2710   -2.5921   -2.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1628   -1.6998   -2.6585 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5559   -2.1783   -2.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097   -1.6636   -4.1468 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8521   -0.3610   -4.6342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3379   -2.4191   -4.5297 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0039   -3.7616   -4.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4353   -0.1224    6.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 82  1  0
M  END


  Mrv1652309062220202D          

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    1.0984   -9.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  6  1  0  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
 11 10  1  1  0  0  0
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 17 18  1  0  0  0  0
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 18 20  1  6  0  0  0
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 18 22  1  0  0  0  0
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 22 23  1  1  0  0  0
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 29 30  2  0  0  0  0
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 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 29 37  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  1  0  0  0
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 11 40  1  0  0  0  0
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 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
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 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 42 50  1  0  0  0  0
 50 51  1  1  0  0  0
  5 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0235639

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)\C=C\C3=CC=C(O)C(OC)=C3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H48O19/c1-17-26(41)27(42)28(43)34(52-17)55-31-29(44)33(49-11-10-19-5-8-21(39)23(13-19)48-3)53-24(14-50-35-32(45)36(46,15-37)16-51-35)30(31)54-25(40)9-6-18-4-7-20(38)22(12-18)47-2/h4-9,12-13,17,24,26-35,37-39,41-46H,10-11,14-16H2,1-3H3/b9-6+/t17-,24+,26-,27+,28+,29+,30+,31+,32-,33+,34-,35+,36+/m0/s1

> <INCHI_KEY>
UMADJYFWGWTKSA-IIBVZQNNSA-N

> <FORMULA>
C36H48O19

> <MOLECULAR_WEIGHT>
784.761

> <EXACT_MASS>
784.278979326

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
78.73799546203384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-0.16528558766666576

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.336981787021866

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.691405776523373

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182608994768

> <JCHEM_POLAR_SURFACE_AREA>
282.21

> <JCHEM_REFRACTIVITY>
184.03790000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6R)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-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      -0.108 -19.932   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.013 -18.686   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.386 -17.279   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.292 -16.033   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.665 -14.626   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.570 -13.380   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.102 -13.541   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.007 -12.295   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.381 -10.888   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -5.539 -12.456   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.444 -11.210   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.817  -9.804   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.286  -9.643   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.660  -8.236   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.565  -6.990   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.105  -6.990   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.581  -5.525   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.365  -3.476   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.304  -3.476   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.798  -3.796   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.089  -5.525   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.624  -5.049   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.723  -8.558   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.254  -8.719   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.159  -7.473   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -10.691  -7.634   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -11.596  -6.388   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.128  -6.549   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -13.754  -7.956   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -15.286  -8.117   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -16.191  -6.871   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -17.722  -7.032   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -15.564  -5.464   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -16.470  -4.218   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -15.843  -2.811   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -14.033  -5.303   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.881 -10.125   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -10.412 -10.286   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -7.975 -11.371   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.602 -12.778   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.697 -14.024   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.165 -13.863   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.260 -15.109   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.728 -14.948   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.886 -16.516   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.981 -17.762   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -7.418 -16.677   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.044 -18.084   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.323 -15.431   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -9.855 -15.592   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.866 -14.465   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.772 -15.711   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.145 -17.118   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.050 -18.364   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   52                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   40                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   22                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   18   15   23                                                  
CONECT   23   22                                                            
CONECT   24   12   25                                                       
CONECT   25   24   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   29                                                       
CONECT   38   25   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   11   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   42   51                                                  
CONECT   51   50                                                            
CONECT   52    5   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53    3   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₈O₁₉

Average Mass

784.7610 Da

Monoisotopic Mass

784.27898 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)\C=C\C3=CC=C(O)C(OC)=C3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)=CC=C1O

InChI Identifier

InChI=1S/C36H48O19/c1-17-26(41)27(42)28(43)34(52-17)55-31-29(44)33(49-11-10-19-5-8-21(39)23(13-19)48-3)53-24(14-50-35-32(45)36(46,15-37)16-51-35)30(31)54-25(40)9-6-18-4-7-20(38)22(12-18)47-2/h4-9,12-13,17,24,26-35,37-39,41-46H,10-11,14-16H2,1-3H3/b9-6+/t17-,24+,26-,27+,28+,29+,30+,31+,32-,33+,34-,35+,36+/m0/s1

InChI Key

UMADJYFWGWTKSA-IIBVZQNNSA-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
Lamiophlomis rotata	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
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Tyrosol derivative
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
Styrene
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Monocyclic benzene moiety
Oxane
Fatty acyl
Benzenoid
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Ether
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Polyol
Primary alcohol
Carbonyl group
Alcohol
Organic oxide
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

C00050778

Chemspider ID

57620889

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100983069

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4r,5r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0235639)

MOL for NP0235639 ((2r,3r,4r,5r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0235639 ((2r,3r,4r,5r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0235639 ((2r,3r,4r,5r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0235639 ((2r,3r,4r,5r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0235639 ((2r,3r,4r,5r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0235639 ((2r,3r,4r,5r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0235639 ((2r,3r,4r,5r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0235639 ((2r,3r,4r,5r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0235639 ((2r,3r,4r,5r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0235639 ((2r,3r,4r,5r,6r)-2-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-4-{[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)