NP-MRD: Showing NP-Card for (2s,3s,4r,5r,6s)-2-{[(4s,4ar,10as,11bs)-4,8,11b-trimethyl-7,9-dioxo-1h,2h,3h,4ah,5h,6h,10ah,11h-phenanthro[3,2-b]furan-4-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate (NP0254459)

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Record Information

Version

2.0

Created at

2022-09-07 18:37:39 UTC

Updated at

2022-09-07 18:37:39 UTC

NP-MRD ID

NP0254459

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4r,5r,6s)-2-{[(4s,4ar,10as,11bs)-4,8,11b-trimethyl-7,9-dioxo-1h,2h,3h,4ah,5h,6h,10ah,11h-phenanthro[3,2-b]furan-4-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate

Description

(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2S,6S,7R,16S)-2,6,13-trimethyl-11,14-dioxo-15-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]Heptadeca-1(10),12-dien-6-yl]methoxy}oxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (2s,3s,4r,5r,6s)-2-{[(4s,4ar,10as,11bs)-4,8,11b-trimethyl-7,9-dioxo-1h,2h,3h,4ah,5h,6h,10ah,11h-phenanthro[3,2-b]furan-4-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate is found in Phlogacanthus curviflorus. Based on a literature review very few articles have been published on (2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2S,6S,7R,16S)-2,6,13-trimethyl-11,14-dioxo-15-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]Heptadeca-1(10),12-dien-6-yl]methoxy}oxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072220372D          

 48 53  0  0  1  0            999 V2000
   11.4641    1.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6513    1.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3673    2.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5545    2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2704    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    3.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1736    4.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9289    2.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160    2.7920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5873    2.1588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8713    1.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5317    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6540    2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2812    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3608    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6120    3.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1408    4.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9536    4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8961    2.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7089    2.7188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
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  9 41  1  0  0  0  0
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  5 43  2  0  0  0  0
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  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

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 41 86  1  1
 42 87  1  0
 39 84  1  6
 40 85  1  0
 36 80  1  1
 37 81  1  0
 37 82  1  0
 38 83  1  0
 10 54  1  1
 12 55  1  0
 12 56  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 19 66  1  0
 19 67  1  0
 19 68  1  0
 24 73  1  6
 23 71  1  0
 23 72  1  0
 22 69  1  0
 22 70  1  0
 34 78  1  0
 34 79  1  0
 33 77  1  1
 29 74  1  0
 29 75  1  0
 29 76  1  0
M  END


  Mrv1652309072220372D          

 48 53  0  0  1  0            999 V2000
   11.4641    1.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6513    1.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3673    2.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5545    2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2704    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    3.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1736    4.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9289    2.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160    2.7920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5873    2.1588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8713    1.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3425    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5317    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6540    2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252   -0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.7470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2812    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804    2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    2.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.7180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8418    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7745    2.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    3.0746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6776    3.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936    3.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0192    3.7079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7352    4.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320    3.5666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3608    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7992    3.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6120    3.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1408    4.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9536    4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8961    2.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7089    2.7188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 13 24  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 32  1  1  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 20 34  1  0  0  0  0
 10 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
  9 41  1  0  0  0  0
 41 42  1  1  0  0  0
  5 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  2  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254459

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1O)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1OC[C@@]1(C)CCC[C@@]2(C)[C@H]1CCC1=C2C[C@@H]2OC(=O)C(C)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H44O13/c1-16-25-20(46-31(16)41)13-19-18(26(25)37)7-8-24-34(2,9-6-10-35(19,24)3)15-45-33-30(29(40)28(39)23(14-36)47-33)48-32(42)17-11-21(43-4)27(38)22(12-17)44-5/h11-12,20,23-24,28-30,33,36,38-40H,6-10,13-15H2,1-5H3/t20-,23-,24-,28-,29+,30-,33-,34+,35+/m0/s1

> <INCHI_KEY>
MPXLWWDEWZKMBC-CSRMIFBYSA-N

> <FORMULA>
C35H44O13

> <MOLECULAR_WEIGHT>
672.724

> <EXACT_MASS>
672.278191477

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
71.17395813011387

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2S,6S,7R,16S)-2,6,13-trimethyl-11,14-dioxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),12-dien-6-yl]methoxy}oxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate

> <JCHEM_LOGP>
3.2016789979999993

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.25230999091127

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.421455837535461

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810840601332265

> <JCHEM_POLAR_SURFACE_AREA>
187.51

> <JCHEM_REFRACTIVITY>
168.36659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2S,6S,7R,16S)-2,6,13-trimethyl-11,14-dioxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),12-dien-6-yl]methoxy}oxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      21.400   2.447   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      19.882   2.711   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      19.352   4.157   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.835   4.420   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.305   5.866   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.788   6.130   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.257   7.576   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      14.801   4.948   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.283   5.212   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.296   4.030   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.826   2.584   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.839   1.402   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.322   1.666   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.326   0.126   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.845   3.114   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.853   4.291   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.337   4.020   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.813   2.572   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.821   3.749   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.297   2.301   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.774   0.852   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.767  -0.325   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.283  -0.054   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.806   1.394   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.258   0.581   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.735  -0.867   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.266   1.759   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.726   1.809   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.781   0.593   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.298   3.288   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.150   3.811   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.573   4.152   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.789   3.207   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.305   3.478   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.779   4.293   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.249   5.739   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.732   6.003   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.201   7.449   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      11.236   6.921   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.706   8.367   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.753   6.658   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.740   7.840   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      18.292   7.048   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.809   6.785   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      20.796   7.967   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      22.313   7.703   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.339   5.339   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      21.857   5.075   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   43                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   41                                                  
CONECT   10    9   11   35                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   24                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   24                                             
CONECT   19   18                                                            
CONECT   20   18   21   34                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   13   18                                                  
CONECT   25   21   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   33                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27   34                                                  
CONECT   34   33   20                                                       
CONECT   35   10   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    9   42                                                  
CONECT   42   41                                                            
CONECT   43    5   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44    3   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S,4R,5R,6S)-4,5-Dihydroxy-6-(hydroxymethyl)-2-{[(2S,6S,7R,16S)-2,6,13-trimethyl-11,14-dioxo-15-oxatetracyclo[8.7.0.0,.0,]heptadeca-1(10),12-dien-6-yl]methoxy}oxan-3-yl 4-hydroxy-3,5-dimethoxybenzoic acid	Generator

Chemical Formula

C₃₅H₄₄O₁₃

Average Mass

672.7240 Da

Monoisotopic Mass

672.27819 Da

IUPAC Name

(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2S,6S,7R,16S)-2,6,13-trimethyl-11,14-dioxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),12-dien-6-yl]methoxy}oxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1O)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1OC[C@@]1(C)CCC[C@@]2(C)[C@H]1CCC1=C2C[C@@H]2OC(=O)C(C)=C2C1=O

InChI Identifier

InChI=1S/C35H44O13/c1-16-25-20(46-31(16)41)13-19-18(26(25)37)7-8-24-34(2,9-6-10-35(19,24)3)15-45-33-30(29(40)28(39)23(14-36)47-33)48-32(42)17-11-21(43-4)27(38)22(12-17)44-5/h11-12,20,23-24,28-30,33,36,38-40H,6-10,13-15H2,1-5H3/t20-,23-,24-,28-,29+,30-,33-,34+,35+/m0/s1

InChI Key

MPXLWWDEWZKMBC-CSRMIFBYSA-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
Phlogacanthus curviflorus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Hydrolyzable tannin
Diterpenoid
Abietane diterpenoid
Diterpene lactone
Tannin
Naphthofuran
Gallic acid or derivatives
Glycosyl compound
M-methoxybenzoic acid or derivatives
P-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
O-glycosyl compound
Benzoate ester
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
Benzoic acid or derivatives
Phenol ether
Methoxybenzene
Phenoxy compound
Anisole
Benzoyl
Phenol
Cyclohexenone
Alkyl aryl ether
Monocyclic benzene moiety
2-furanone
Dicarboxylic acid or derivatives
Benzenoid
Oxane
Monosaccharide
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Dihydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Ketone
Ether
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Organic oxygen 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	3.2	ChemAxon
pKa (Strongest Acidic)	8.42	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	187.51 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	168.37 m³·mol⁻¹	ChemAxon
Polarizability	71.17 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

163037582

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,4r,5r,6s)-2-{[(4s,4ar,10as,11bs)-4,8,11b-trimethyl-7,9-dioxo-1h,2h,3h,4ah,5h,6h,10ah,11h-phenanthro[3,2-b]furan-4-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate (NP0254459)

MOL for NP0254459 ((2s,3s,4r,5r,6s)-2-{[(4s,4ar,10as,11bs)-4,8,11b-trimethyl-7,9-dioxo-1h,2h,3h,4ah,5h,6h,10ah,11h-phenanthro[3,2-b]furan-4-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

3D MOL for NP0254459 ((2s,3s,4r,5r,6s)-2-{[(4s,4ar,10as,11bs)-4,8,11b-trimethyl-7,9-dioxo-1h,2h,3h,4ah,5h,6h,10ah,11h-phenanthro[3,2-b]furan-4-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

3D SDF for NP0254459 ((2s,3s,4r,5r,6s)-2-{[(4s,4ar,10as,11bs)-4,8,11b-trimethyl-7,9-dioxo-1h,2h,3h,4ah,5h,6h,10ah,11h-phenanthro[3,2-b]furan-4-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

3D-SDF for NP0254459 ((2s,3s,4r,5r,6s)-2-{[(4s,4ar,10as,11bs)-4,8,11b-trimethyl-7,9-dioxo-1h,2h,3h,4ah,5h,6h,10ah,11h-phenanthro[3,2-b]furan-4-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

PDB for NP0254459 ((2s,3s,4r,5r,6s)-2-{[(4s,4ar,10as,11bs)-4,8,11b-trimethyl-7,9-dioxo-1h,2h,3h,4ah,5h,6h,10ah,11h-phenanthro[3,2-b]furan-4-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

3D PDB for NP0254459 ((2s,3s,4r,5r,6s)-2-{[(4s,4ar,10as,11bs)-4,8,11b-trimethyl-7,9-dioxo-1h,2h,3h,4ah,5h,6h,10ah,11h-phenanthro[3,2-b]furan-4-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

SMILES for NP0254459 ((2s,3s,4r,5r,6s)-2-{[(4s,4ar,10as,11bs)-4,8,11b-trimethyl-7,9-dioxo-1h,2h,3h,4ah,5h,6h,10ah,11h-phenanthro[3,2-b]furan-4-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

INCHI for NP0254459 ((2s,3s,4r,5r,6s)-2-{[(4s,4ar,10as,11bs)-4,8,11b-trimethyl-7,9-dioxo-1h,2h,3h,4ah,5h,6h,10ah,11h-phenanthro[3,2-b]furan-4-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

Structure for NP0254459 ((2s,3s,4r,5r,6s)-2-{[(4s,4ar,10as,11bs)-4,8,11b-trimethyl-7,9-dioxo-1h,2h,3h,4ah,5h,6h,10ah,11h-phenanthro[3,2-b]furan-4-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate)

3D Structure for NP0254459 ((2s,3s,4r,5r,6s)-2-{[(4s,4ar,10as,11bs)-4,8,11b-trimethyl-7,9-dioxo-1h,2h,3h,4ah,5h,6h,10ah,11h-phenanthro[3,2-b]furan-4-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 4-hydroxy-3,5-dimethoxybenzoate)