NP-MRD: Showing NP-Card for marylaurencinoside A (NP0036619)

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Record Information

Version

2.0

Created at

2021-06-20 19:44:39 UTC

Updated at

2021-06-30 00:08:22 UTC

NP-MRD ID

NP0036619

Secondary Accession Numbers

None

Natural Product Identification

Common Name

marylaurencinoside A

Provided By

JEOL Database JEOL Logo

Description

Marylaurencinoside A belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. marylaurencinoside A is found in Cymbidium. marylaurencinoside A was first documented in 2012 (Yoshikawa, K., et al.). Based on a literature review very few articles have been published on Marylaurencinoside A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121443D          

 54 57  0  0  0  0            999 V2000
   -4.7105   -2.5648   -4.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -2.4358   -3.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970   -1.2357   -3.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039   -0.1647   -2.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291    1.0157   -2.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221    1.1831   -2.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    0.0485   -2.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160    0.0481   -2.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401   -0.4462   -1.0286 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0494    0.6661   -0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    0.2746    1.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6303    1.5559    1.9566 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4226    2.3223    1.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055   -0.5725    1.0980 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0724   -1.0262    2.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788   -1.7847    0.1928 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7111   -2.5136    0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686   -1.3645   -1.1848 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6731   -2.5624   -1.9232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -1.1225   -3.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   -2.1900   -3.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    2.5049   -1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    3.0839   -2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320    2.5413   -3.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522    4.3162   -1.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    5.0208   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174    4.5148   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    3.2923   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469    2.8096   -0.6598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0361    2.1364   -1.9003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8772   -3.5528   -4.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904   -2.5103   -3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483   -1.8159   -4.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7846   -0.2174   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3143   -2.8664   -3.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20  7  2  0  0  0  0
 25 26  2  0  0  0  0
 23 24  1  0  0  0  0
 22  6  1  0  0  0  0
  3  2  1  0  0  0  0
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  2  1  1  0  0  0  0
 29 30  1  0  0  0  0
 20 21  1  0  0  0  0
 30  5  1  0  0  0  0
  7  8  1  0  0  0  0
  6  5  2  0  0  0  0
 22 23  2  0  0  0  0
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  6  7  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  2  0  0  0  0
  9 18  1  0  0  0  0
 18 16  1  0  0  0  0
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  3 20  1  0  0  0  0
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  9  8  1  0  0  0  0
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  4 34  1  0  0  0  0
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  1 31  1  0  0  0  0
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  1 33  1  0  0  0  0
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  9 35  1  1  0  0  0
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 12 37  1  0  0  0  0
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 11 36  1  1  0  0  0
 13 39  1  0  0  0  0
M  END

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
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   -3.3167   -2.4358   -3.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7221    1.1831   -2.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    0.0485   -2.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160    0.0481   -2.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401   -0.4462   -1.0286 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0494    0.6661   -0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    0.2746    1.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6303    1.5559    1.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    2.3223    1.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7111   -2.5136    0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686   -1.3645   -1.1848 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6731   -2.5624   -1.9232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -1.1225   -3.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   -2.1900   -3.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    2.5049   -1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    3.0839   -2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3143   -2.8664   -3.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 37  1  0
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M  END


  Mrv1652306202121443D          

 54 57  0  0  0  0            999 V2000
   -4.7105   -2.5648   -4.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -2.4358   -3.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970   -1.2357   -3.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039   -0.1647   -2.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291    1.0157   -2.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221    1.1831   -2.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    0.0485   -2.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160    0.0481   -2.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401   -0.4462   -1.0286 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0494    0.6661   -0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    0.2746    1.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6303    1.5559    1.9566 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4788   -1.7847    0.1928 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.4469    2.8096   -0.6598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0361    2.1364   -1.9003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8772   -3.5528   -4.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904   -2.5103   -3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483   -1.8159   -4.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7846   -0.2174   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960   -1.0152   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983   -0.2853    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864    1.3359    2.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.1835    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032    2.4567    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452    0.0175    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756   -1.6914    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746   -2.4818    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517   -3.1552   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627   -0.8485   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412   -2.3093   -2.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -2.8664   -3.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    1.5956   -3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    4.7235   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    5.9713   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682    5.0844    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    2.1116    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927    3.6476   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316    1.7500   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508    2.8553   -2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  7  2  0  0  0  0
 25 26  2  0  0  0  0
 23 24  1  0  0  0  0
 22  6  1  0  0  0  0
  3  2  1  0  0  0  0
 28 29  1  0  0  0  0
  2  1  1  0  0  0  0
 29 30  1  0  0  0  0
 20 21  1  0  0  0  0
 30  5  1  0  0  0  0
  7  8  1  0  0  0  0
  6  5  2  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 22 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  6  7  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  2  0  0  0  0
  9 18  1  0  0  0  0
 18 16  1  0  0  0  0
 16 14  1  0  0  0  0
 14 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
  3 20  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
  9  8  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
  4 34  1  0  0  0  0
 24 47  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 21 46  1  0  0  0  0
  9 35  1  1  0  0  0
 14 40  1  6  0  0  0
 15 41  1  0  0  0  0
 16 42  1  1  0  0  0
 17 43  1  0  0  0  0
 18 44  1  6  0  0  0
 19 45  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 11 36  1  1  0  0  0
 13 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036619

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C3=C(C([H])=C(OC([H])([H])[H])C(O[H])=C3O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])C([H])([H])C2=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O9/c1-28-12-7-10-6-5-9-3-2-4-11(23)14(9)15(10)20(17(12)25)30-21-19(27)18(26)16(24)13(8-22)29-21/h2-4,7,13,16,18-19,21-27H,5-6,8H2,1H3/t13-,16-,18+,19-,21+/m1/s1

> <INCHI_KEY>
CAYDEEUWOXCJSB-AQZWWPQGSA-N

> <FORMULA>
C21H24O9

> <MOLECULAR_WEIGHT>
420.414

> <EXACT_MASS>
420.142032353

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.04833796344459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-[(3,5-dihydroxy-2-methoxy-9,10-dihydrophenanthren-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.8471527299999996

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.84637368673736

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.17073152455631

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923574693557

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
104.0247

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
marylaurencinoside A

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   -4.7105   -2.5648   -4.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -2.4358   -3.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970   -1.2357   -3.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039   -0.1647   -2.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291    1.0157   -2.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221    1.1831   -2.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    0.0485   -2.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160    0.0481   -2.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401   -0.4462   -1.0286 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0494    0.6661   -0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    0.2746    1.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6303    1.5559    1.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    2.3223    1.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055   -0.5725    1.0980 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0724   -1.0262    2.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788   -1.7847    0.1928 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7111   -2.5136    0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686   -1.3645   -1.1848 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6731   -2.5624   -1.9232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -1.1225   -3.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   -2.1900   -3.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    2.5049   -1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    3.0839   -2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320    2.5413   -3.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522    4.3162   -1.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    5.0208   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174    4.5148   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    3.2923   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469    2.8096   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0361    2.1364   -1.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772   -3.5528   -4.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904   -2.5103   -3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483   -1.8159   -4.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7846   -0.2174   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960   -1.0152   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983   -0.2853    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864    1.3359    2.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.1835    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032    2.4567    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452    0.0175    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756   -1.6914    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746   -2.4818    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517   -3.1552   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627   -0.8485   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412   -2.3093   -2.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -2.8664   -3.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    1.5956   -3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    4.7235   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    5.9713   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682    5.0844    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    2.1116    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927    3.6476   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316    1.7500   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508    2.8553   -2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  7  2  0
 25 26  2  0
 23 24  1  0
 22  6  1  0
  3  2  1  0
 28 29  1  0
  2  1  1  0
 29 30  1  0
 20 21  1  0
 30  5  1  0
  7  8  1  0
  6  5  2  0
 22 23  2  0
 23 25  1  0
 22 28  1  0
 26 27  1  0
 27 28  2  0
  6  7  1  0
  5  4  1  0
  4  3  2  0
  9 18  1  0
 18 16  1  0
 16 14  1  0
 14 11  1  0
 11 10  1  0
 10  9  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
  3 20  1  0
 12 13  1  0
 11 12  1  0
  9  8  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
 29 52  1  0
 30 53  1  0
 30 54  1  0
  4 34  1  0
 24 47  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 21 46  1  0
  9 35  1  1
 14 40  1  6
 15 41  1  0
 16 42  1  1
 17 43  1  0
 18 44  1  6
 19 45  1  0
 12 37  1  0
 12 38  1  0
 11 36  1  1
 13 39  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.710  -2.565  -4.011  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.317  -2.436  -3.749  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.897  -1.236  -3.240  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.704  -0.165  -2.876  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.129   1.016  -2.360  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.722   1.183  -2.251  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.944   0.049  -2.539  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.416   0.048  -2.346  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.740  -0.446  -1.029  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.049   0.666  -0.187  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.430   0.275   1.141  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.630   1.556   1.957  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.423   2.322   1.950  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.705  -0.573   1.098  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.072  -1.026   2.402  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.479  -1.785   0.193  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.711  -2.514   0.067  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.969  -1.365  -1.185  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.673  -2.562  -1.923  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.520  -1.123  -3.050  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.707  -2.190  -3.355  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.197   2.505  -1.780  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.042   3.084  -2.124  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.932   2.541  -3.012  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.452   4.316  -1.604  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.365   5.021  -0.730  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.617   4.515  -0.410  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.045   3.292  -0.954  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.447   2.810  -0.660  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.036   2.136  -1.900  0.00  0.00           C+0
HETATM   31  H   UNK     0      -4.877  -3.553  -4.451  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.290  -2.510  -3.084  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.048  -1.816  -4.735  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.785  -0.217  -2.965  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.096  -1.015  -0.595  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.598  -0.285   1.589  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.886   1.336   2.997  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.416   2.184   1.523  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.203   2.457   1.006  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.545   0.018   0.710  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.776  -1.691   2.253  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.775  -2.482   0.665  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.552  -3.155  -0.656  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.763  -0.849  -1.738  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.041  -2.309  -2.633  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.314  -2.866  -3.721  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.725   1.596  -3.107  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.419   4.723  -1.889  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.035   5.971  -0.320  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.268   5.084   0.250  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.409   2.112   0.186  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.093   3.648  -0.373  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.032   1.750  -1.652  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.151   2.855  -2.721  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   20                                                  
CONECT    4    5    3   34                                                  
CONECT    5   30    6    4                                                  
CONECT    6   22    5    7                                                  
CONECT    7   20    8    6                                                  
CONECT    8    7    9                                                       
CONECT    9   18   10    8   35                                             
CONECT   10   11    9                                                       
CONECT   11   14   10   12   36                                             
CONECT   12   13   11   37   38                                             
CONECT   13   12   39                                                       
CONECT   14   16   11   15   40                                             
CONECT   15   14   41                                                       
CONECT   16   18   14   17   42                                             
CONECT   17   16   43                                                       
CONECT   18    9   16   19   44                                             
CONECT   19   18   45                                                       
CONECT   20    7   21    3                                                  
CONECT   21   20   46                                                       
CONECT   22    6   23   28                                                  
CONECT   23   24   22   25                                                  
CONECT   24   23   47                                                       
CONECT   25   26   23   48                                                  
CONECT   26   25   27   49                                                  
CONECT   27   26   28   50                                                  
CONECT   28   29   22   27                                                  
CONECT   29   28   30   51   52                                             
CONECT   30   29    5   53   54                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    9                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   21                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
CONECT   51   29                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   30                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

RDKit          3D

54 57  0  0  0  0  0  0  0  0999 V2000
   -4.7105   -2.5648   -4.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167   -2.4358   -3.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970   -1.2357   -3.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7039   -0.1647   -2.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291    1.0157   -2.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7221    1.1831   -2.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    0.0485   -2.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160    0.0481   -2.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401   -0.4462   -1.0286 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0494    0.6661   -0.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300    0.2746    1.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6303    1.5559    1.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    2.3223    1.9499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055   -0.5725    1.0980 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0724   -1.0262    2.4017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788   -1.7847    0.1928 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7111   -2.5136    0.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686   -1.3645   -1.1848 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6731   -2.5624   -1.9232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202   -1.1225   -3.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073   -2.1900   -3.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    2.5049   -1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417    3.0839   -2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320    2.5413   -3.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522    4.3162   -1.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651    5.0208   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174    4.5148   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    3.2923   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469    2.8096   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0361    2.1364   -1.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772   -3.5528   -4.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904   -2.5103   -3.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483   -1.8159   -4.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7846   -0.2174   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960   -1.0152   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983   -0.2853    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864    1.3359    2.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.1835    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032    2.4567    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452    0.0175    0.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756   -1.6914    2.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746   -2.4818    0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517   -3.1552   -0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7627   -0.8485   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412   -2.3093   -2.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -2.8664   -3.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249    1.5956   -3.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    4.7235   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    5.9713   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682    5.0844    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    2.1116    0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927    3.6476   -0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316    1.7500   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508    2.8553   -2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  7  2  0
 25 26  2  0
 23 24  1  0
 22  6  1  0
  3  2  1  0
 28 29  1  0
  2  1  1  0
 29 30  1  0
 20 21  1  0
 30  5  1  0
  7  8  1  0
  6  5  2  0
 22 23  2  0
 23 25  1  0
 22 28  1  0
 26 27  1  0
 27 28  2  0
  6  7  1  0
  5  4  1  0
  4  3  2  0
  9 18  1  0
 18 16  1  0
 16 14  1  0
 14 11  1  0
 11 10  1  0
 10  9  1  0
 14 15  1  0
 16 17  1  0
 18 19  1  0
  3 20  1  0
 12 13  1  0
 11 12  1  0
  9  8  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
 29 51  1  0
 29 52  1  0
 30 53  1  0
 30 54  1  0
  4 34  1  0
 24 47  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 21 46  1  0
  9 35  1  1
 14 40  1  6
 15 41  1  0
 16 42  1  1
 17 43  1  0
 18 44  1  6
 19 45  1  0
 12 37  1  0
 12 38  1  0
 11 36  1  1
 13 39  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₉

Average Mass

420.4140 Da

Monoisotopic Mass

420.14203 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-[(3,5-dihydroxy-2-methoxy-9,10-dihydrophenanthren-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

marylaurencinoside A

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C3=C(C([H])=C(OC([H])([H])[H])C(O[H])=C3O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])C([H])([H])C2=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C21H24O9/c1-28-12-7-10-6-5-9-3-2-4-11(23)14(9)15(10)20(17(12)25)30-21-19(27)18(26)16(24)13(8-22)29-21/h2-4,7,13,16,18-19,21-27H,5-6,8H2,1H3/t13-,16-,18+,19-,21+/m1/s1

InChI Key

CAYDEEUWOXCJSB-AQZWWPQGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cymbidium	JEOL database	Yoshikawa, K., et al, J. Nat. Prod. 75, 605 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hydrophenanthrene
Phenanthrene
Hexose monosaccharide
2-naphthol
1-naphthol
O-glycosyl compound
Naphthalene
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Organoheterocyclic compound
Polyol
Ether
Acetal
Oxacycle
Hydrocarbon derivative
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	0.22	ALOGPS
logP	0.85	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	149.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.02 m³·mol⁻¹	ChemAxon
Polarizability	42.05 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

28522828

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57408888

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yoshikawa, K., et al. (2012). Yoshikawa, K., et al, J. Nat. Prod. 75, 605 (2012). J. Nat. Prod..

Showing NP-Card for marylaurencinoside A (NP0036619)

MOL for NP0036619 (marylaurencinoside A)

3D MOL for NP0036619 (marylaurencinoside A)

3D SDF for NP0036619 (marylaurencinoside A)

3D-SDF for NP0036619 (marylaurencinoside A)

PDB for NP0036619 (marylaurencinoside A)

3D PDB for NP0036619 (marylaurencinoside A)

SMILES for NP0036619 (marylaurencinoside A)

INCHI for NP0036619 (marylaurencinoside A)

Structure for NP0036619 (marylaurencinoside A)

3D Structure for NP0036619 (marylaurencinoside A)