NP-MRD: Showing NP-Card for Velutinoside II (NP0074784)

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Record Information

Version

2.0

Created at

2022-04-28 20:07:01 UTC

Updated at

2022-04-28 20:07:01 UTC

NP-MRD ID

NP0074784

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Velutinoside II

Description

(2R,3R,4R,5R,6R)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2Z)-3-(3-hydroxy-4-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. Velutinoside II is found in Marrubium velutinum. Based on a literature review very few articles have been published on (2R,3R,4R,5R,6R)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl (2Z)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282222072D          

 65 70  0  0  1  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8079   -6.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  6  0  0  0
  5  8  1  1  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  1  0  0  0
 20 23  1  6  0  0  0
 19 24  1  6  0  0  0
 13 25  1  1  0  0  0
 12 26  1  6  0  0  0
 11 27  1  1  0  0  0
  4 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 41  1  0  0  0  0
  3 42  1  1  0  0  0
 42 43  1  0  0  0  0
 44 43  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  6  0  0  0
 50 51  1  0  0  0  0
 47 52  1  1  0  0  0
 46 53  1  6  0  0  0
 45 54  1  1  0  0  0
  1 55  1  1  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 58 63  1  0  0  0  0
 62 64  1  0  0  0  0
 61 65  1  0  0  0  0
M  END

     RDKit          3D

121126  0  0  0  0  0  0  0  0999 V2000
    3.1894   -8.0774   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -7.3838   -0.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4777   -6.0125   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -5.2315   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -3.8471    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7955   -3.2266   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231   -1.8470    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596   -0.8184   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045   -0.8172   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -1.7592   -0.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    0.4398   -0.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118    0.5532   -0.9853 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8229    1.5500   -2.1180 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5625    1.3918   -2.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2333   -2.5539   -4.3420 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.0076    2.8536   -1.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5836    4.7097    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0608    5.4850   -3.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038    6.8133   -3.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7782    7.4140   -4.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282222072D          

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 61 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0074784

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=C(\C=C/C(=O)O[C@@H]2[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H](OCCC3=CC=C(O)C(O)=C3)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H56O24/c1-16-27(48)31(52)37(65-39-32(53)28(49)22(46)14-58-39)41(60-16)64-36-34(55)40(57-10-9-18-3-6-19(43)20(44)11-18)62-25(15-59-38-33(54)30(51)29(50)24(13-42)61-38)35(36)63-26(47)8-5-17-4-7-23(56-2)21(45)12-17/h3-8,11-12,16,22,24-25,27-46,48-55H,9-10,13-15H2,1-2H3/b8-5-/t16-,22-,24+,25+,27-,28-,29+,30-,31+,32+,33+,34+,35+,36+,37+,38+,39-,40+,41-/m0/s1

> <INCHI_KEY>
HLELABHGAXFZDU-NANSPCQOSA-N

> <FORMULA>
C41H56O24

> <MOLECULAR_WEIGHT>
932.875

> <EXACT_MASS>
932.316152683

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
89.96885228633484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.19

> <JCHEM_LOGP>
-1.946016932999998

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.970322698489344

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.293270171990578

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678613072139288

> <JCHEM_POLAR_SURFACE_AREA>
372.36000000000007

> <JCHEM_REFRACTIVITY>
211.74950000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.65e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.375 -12.957   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -6.668   3.850   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6   55                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5   28                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11   13   26                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   20                                                            
CONECT   24   19                                                            
CONECT   25   13                                                            
CONECT   26   12                                                            
CONECT   27   11                                                            
CONECT   28    4   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   36   40                                                       
CONECT   40   39                                                            
CONECT   41   35                                                            
CONECT   42    3   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46   54                                                  
CONECT   46   45   47   53                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48   44                                                       
CONECT   50   48   51                                                       
CONECT   51   50                                                            
CONECT   52   47                                                            
CONECT   53   46                                                            
CONECT   54   45                                                            
CONECT   55    1   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   65                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62   58                                                       
CONECT   64   62                                                            
CONECT   65   61                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₄₁H₅₆O₂₄

Average Mass

932.8750 Da

Monoisotopic Mass

932.31615 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=C(\C=C/C(=O)O[C@@H]2[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H](OCCC3=CC=C(O)C(O)=C3)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C=C1

InChI Identifier

InChI=1S/C41H56O24/c1-16-27(48)31(52)37(65-39-32(53)28(49)22(46)14-58-39)41(60-16)64-36-34(55)40(57-10-9-18-3-6-19(43)20(44)11-18)62-25(15-59-38-33(54)30(51)29(50)24(13-42)61-38)35(36)63-26(47)8-5-17-4-7-23(56-2)21(45)12-17/h3-8,11-12,16,22,24-25,27-46,48-55H,9-10,13-15H2,1-2H3/b8-5-/t16-,22-,24+,25+,27-,28-,29+,30-,31+,32+,33+,34+,35+,36+,37+,38+,39-,40+,41-/m0/s1

InChI Key

HLELABHGAXFZDU-NANSPCQOSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Marrubium velutinum	Plant	KNApSAcK

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 ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Glycosyl compound
Tyrosol derivative
Methoxyphenol
Phenoxy compound
Methoxybenzene
Styrene
Phenol ether
Catechol
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Benzenoid
Oxane
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Alcohol
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
logP	-0.19	ALOGPS
logP	-1.9	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	9.29	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	372.36 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	211.75 m³·mol⁻¹	ChemAxon
Polarizability	89.97 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162952499

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Velutinoside II (NP0074784)

MOL for NP0074784 (Velutinoside II)

3D MOL for NP0074784 (Velutinoside II)

3D SDF for NP0074784 (Velutinoside II)

3D-SDF for NP0074784 (Velutinoside II)

PDB for NP0074784 (Velutinoside II)

3D PDB for NP0074784 (Velutinoside II)

SMILES for NP0074784 (Velutinoside II)

INCHI for NP0074784 (Velutinoside II)

Structure for NP0074784 (Velutinoside II)

3D Structure for NP0074784 (Velutinoside II)