NP-MRD: Showing NP-Card for 7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate (NP0188673)

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Record Information

Version

2.0

Created at

2022-09-04 05:02:25 UTC

Updated at

2022-09-04 05:02:25 UTC

NP-MRD ID

NP0188673

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate

Description

7-Hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-5-yl 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. 7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate is found in Buddleja davidii. Based on a literature review very few articles have been published on 7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-5-yl 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042207022D          

 50 55  0  0  0  0            999 V2000
    3.3251    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    1.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626    0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3876    0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8001   -0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6251   -0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100    0.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8946    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6091    0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6091    1.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3236    1.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3236    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3236   -0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380   -1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1501   -0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251   -0.2341    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
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 12  1  0  0  0  0
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 49 50  1  0  0  0  0
M  END

     RDKit          3D

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 25 24  1  0
 11 56  1  0
 11 57  1  0
 11 58  1  0
  6 55  1  1
 44 86  1  1
 45 87  1  0
 45 88  1  0
 46 89  1  0
 42 85  1  0
 14 60  1  0
 15 61  1  0
 19 62  1  1
 20 63  1  0
 20 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  0
 24 69  1  1
 41 84  1  1
 40 83  1  0
 39 82  1  0
 25 70  1  1
 27 71  1  1
 29 72  1  6
 30 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  6
 33 77  1  0
 34 78  1  1
 35 79  1  0
 36 80  1  6
 37 81  1  0
 12 59  1  0
 47 90  1  0
 48 91  1  0
 50 92  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  4 54  1  0
M  END


  Mrv1652309042207022D          

 50 55  0  0  0  0            999 V2000
    3.3251    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501    1.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626    0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3876    0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8001   -0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6251   -0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100    0.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8946    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6091    0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6091    1.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3236    1.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3236    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3236   -0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380   -1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380   -1.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7525   -2.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4670   -1.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7525   -3.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4670   -3.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2207   -3.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7727   -3.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3247   -3.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4401   -4.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3602   -4.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6151   -5.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4221   -5.4823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6770   -6.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4840   -6.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7390   -7.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5459   -7.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0980   -6.7815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1869   -7.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4419   -8.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3799   -7.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8279   -8.2777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1250   -6.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3180   -6.7085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0631   -5.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2561   -5.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0012   -4.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5532   -4.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6091   -1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8946   -0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100   -0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8551   -1.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481   -1.8577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3876   -0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626   -0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501   -0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251   -0.2341    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  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
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 19 41  1  0  0  0  0
 24 41  1  0  0  0  0
 13 42  1  0  0  0  0
 42 43  2  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
  5 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0188673

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OC(C(CO)C2=CC(C=CC(=O)OC2CC(C)(O)C3C2C=COC3OC2OC(CO)C(O)C(O)C2O)=C1)C1=CC=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H42O15/c1-35(43)13-24(18-8-9-46-33(27(18)35)50-34-30(42)29(41)28(40)25(15-37)48-34)47-26(39)7-4-16-10-19-20(14-36)31(49-32(19)23(11-16)45-3)17-5-6-21(38)22(12-17)44-2/h4-12,18,20,24-25,27-31,33-34,36-38,40-43H,13-15H2,1-3H3

> <INCHI_KEY>
YOXRIDMEFICPOA-UHFFFAOYSA-N

> <FORMULA>
C35H42O15

> <MOLECULAR_WEIGHT>
702.706

> <EXACT_MASS>
702.252370652

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
73.03354633796803

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-5-yl 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate

> <JCHEM_LOGP>
0.19498869533333202

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.206436886276899

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.907775725040397

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7154911688914822

> <JCHEM_POLAR_SURFACE_AREA>
223.28999999999996

> <JCHEM_REFRACTIVITY>
172.89290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-5-yl 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       6.207   2.230   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.747   2.230   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.517   0.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.057   0.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.827  -0.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.367  -0.437   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.272   0.809   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.737   0.333   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.070   1.103   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.070   2.643   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      17.404   3.413   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.404   0.333   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.404  -1.207   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.738  -1.977   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.738  -3.517   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.071  -4.287   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.405  -3.517   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      20.071  -5.827   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      21.405  -6.597   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.812  -5.971   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.842  -7.115   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.873  -5.971   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      25.088  -8.020   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      23.072  -8.449   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.548  -9.913   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      25.055 -10.234   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      25.530 -11.698   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      27.037 -12.018   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      27.513 -13.483   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.019 -13.803   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      30.050 -12.659   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      26.482 -14.627   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      26.958 -16.092   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      24.976 -14.307   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      23.945 -15.452   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      24.500 -12.843   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      22.994 -12.522   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      22.518 -11.058   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      21.011 -10.738   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.536  -9.273   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.566  -8.129   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.070  -1.977   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.737  -1.207   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.272  -1.683   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.796  -3.148   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.290  -3.468   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.057  -1.771   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.517  -1.771   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.747  -0.437   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.207  -0.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   47                                                  
CONECT    6    5    7   44                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   43                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   42                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   41                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   41                                                  
CONECT   25   24   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   27   37                                                  
CONECT   37   36                                                            
CONECT   38   25   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   19   24                                                  
CONECT   42   13   43                                                       
CONECT   43   42    8   44                                                  
CONECT   44   43    6   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47    5   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48    3   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Value	Source
7-Hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-5-yl 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid	Generator

Chemical Formula

C₃₅H₄₂O₁₅

Average Mass

702.7060 Da

Monoisotopic Mass

702.25237 Da

IUPAC Name

7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-5-yl 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate

Traditional Name

7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-5-yl 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=C2OC(C(CO)C2=CC(C=CC(=O)OC2CC(C)(O)C3C2C=COC3OC2OC(CO)C(O)C(O)C2O)=C1)C1=CC=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C35H42O15/c1-35(43)13-24(18-8-9-46-33(27(18)35)50-34-30(42)29(41)28(40)25(15-37)48-34)47-26(39)7-4-16-10-19-20(14-36)31(49-32(19)23(11-16)45-3)17-5-6-21(38)22(12-17)44-2/h4-12,18,20,24-25,27-31,33-34,36-38,40-43H,13-15H2,1-3H3

InChI Key

YOXRIDMEFICPOA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Buddleja davidii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Lignan glycoside
Iridoid o-glycoside
Neolignan skeleton
Terpene glycoside
Hexose monosaccharide
Coumaric acid or derivatives
O-glycosyl compound
Iridoid-skeleton
Glycosyl compound
Methoxyphenol
Monoterpenoid
Aromatic monoterpenoid
Coumaran
Benzofuran
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Styrene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Oxane
Fatty acyl
Monosaccharide
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Enoate ester
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Polyol
Ether
Oxacycle
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxide
Carbonyl group
Alcohol
Hydrocarbon derivative
Primary alcohol
Organic oxygen compound
Organooxygen compound
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	0.19	ChemAxon
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	223.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	172.89 m³·mol⁻¹	ChemAxon
Polarizability	73.03 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

163098104

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate (NP0188673)

MOL for NP0188673 (7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate)

3D MOL for NP0188673 (7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate)

3D SDF for NP0188673 (7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate)

3D-SDF for NP0188673 (7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate)

PDB for NP0188673 (7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate)

3D PDB for NP0188673 (7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate)

SMILES for NP0188673 (7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate)

INCHI for NP0188673 (7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate)

Structure for NP0188673 (7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate)

3D Structure for NP0188673 (7-hydroxy-7-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,4ah,5h,6h,7ah-cyclopenta[c]pyran-5-yl 3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate)