NP-MRD: Showing NP-Card for Premnoside C (NP0057570)

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Record Information

Version

2.0

Created at

2022-04-28 02:59:28 UTC

Updated at

2022-04-28 02:59:28 UTC

NP-MRD ID

NP0057570

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Premnoside C

Description

(2R,3R,4S,5R,6S)-5-hydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-{[(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl]oxy}-6-methyloxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Premnoside C is found in Premna odorata. Based on a literature review very few articles have been published on (2R,3R,4S,5R,6S)-5-hydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-{[(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0²,⁴]Dec-7-en-5-yl]oxy}-6-methyloxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282204592D          

 60 66  0  0  1  0            999 V2000
   -0.7728   -3.2119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8337   -4.0347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5768   -4.3932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2588   -3.9290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1978   -3.1063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4548   -2.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798   -2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018   -4.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807   -5.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628   -5.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417   -6.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -6.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457   -7.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5637   -8.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247   -8.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677   -9.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0497   -8.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9887   -7.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7927   -9.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8537   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4286  -10.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517   -4.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913   -4.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -3.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -4.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -4.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983   -4.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4414   -4.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1234   -4.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -5.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -5.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6374   -5.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7444   -6.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8664   -4.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -2.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -2.0306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7327   -1.5964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5364   -0.7950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1323   -0.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9243   -0.4551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360    0.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318    1.1475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3356    1.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314    2.5194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7235    2.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9198    1.4874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3239    0.9168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5202    0.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    1.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194    2.8594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352    3.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    3.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863   -0.7341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5986   -1.4977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1038   -0.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117    0.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0385    0.4809    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
  5  7  1  6  0  0  0
  4  8  1  6  0  0  0
  3  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
  2 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
  1 36  1  6  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  6  0  0  0
 40 44  1  6  0  0  0
 45 44  1  6  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
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  6  0  0  0
 49 52  1  6  0  0  0
 48 53  1  1  0  0  0
 47 54  1  6  0  0  0
 54 55  1  0  0  0  0
 39 56  1  1  0  0  0
 56 57  1  0  0  0  0
 37 57  1  0  0  0  0
 57 58  1  6  0  0  0
 56 58  1  0  0  0  0
 56 59  1  1  0  0  0
 59 60  1  0  0  0  0
M  END

     RDKit          3D

106112  0  0  0  0  0  0  0  0999 V2000
    3.8839   -7.7225    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0965   -7.6871    0.9232 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900   -6.5127    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3067   -5.3123    0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950   -4.1094    0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4529   -2.8648    0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919   -1.6726    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848   -0.4643   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9657    0.6338    0.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974   -0.4732   -0.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140    0.7238   -1.2734 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5223    0.6638   -2.7450 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8097    0.7479   -3.3006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6979    1.7626   -3.3549 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5038    3.0352   -3.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292    1.9966   -2.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2466    0.9160   -1.7896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0448    1.0942   -1.2944 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3050   -0.2748   -2.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9032    1.6325   -2.1239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162    0.7213   -2.6183 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2249    0.8183   -0.6750 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.9627   -3.8762    2.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0057570

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@H]2[C@H](O)[C@H](C)O[C@H](O[C@@H]3[C@@H]4O[C@]4(CO)[C@@H]4[C@@H]3C=CO[C@H]4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H46O20/c1-17-29(48)34(56-26(46)10-6-19-4-8-22(44)24(14-19)52-2)35(57-27(47)9-5-18-3-7-21(43)23(45)13-18)39(54-17)58-33-20-11-12-53-37(28(20)40(16-42)36(33)60-40)59-38-32(51)31(50)30(49)25(15-41)55-38/h3-14,17,20,25,28-39,41-45,48-51H,15-16H2,1-2H3/b9-5+,10-6+/t17-,20-,25+,28+,29+,30+,31-,32-,33-,34-,35+,36-,37-,38-,39+,40+/m0/s1

> <INCHI_KEY>
RJCXYCSYJVKEAC-VOLCYNRESA-N

> <FORMULA>
C40H46O20

> <MOLECULAR_WEIGHT>
846.788

> <EXACT_MASS>
846.258243881

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
83.42441226992214

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6S)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-2-{[(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
0.8436849166666669

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.950703643615975

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.122112777341787

> <JCHEM_PKA_STRONGEST_BASIC>
-3.121809827424313

> <JCHEM_POLAR_SURFACE_AREA>
302.5799999999999

> <JCHEM_REFRACTIVITY>
199.60240000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6S)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-2-{[(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl (2E)-3-(4-hydroxy-3-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      -1.443  -5.996   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.556  -7.531   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.943  -8.201   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.216  -7.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.103  -5.798   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.716  -5.129   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.376  -4.932   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.603  -8.004   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -3.057  -9.736   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.444 -10.406   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.717  -9.539   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.558 -11.942   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.945 -12.611   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.059 -14.147   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.786 -15.013   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.899 -16.549   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.286 -17.218   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.559 -16.352   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.446 -14.816   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.946 -17.021   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -9.060 -18.557   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.400 -18.754   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.283  -8.398   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.104  -7.729   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.218  -6.193   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.377  -8.595   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.764  -7.926   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.037  -8.792   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.424  -8.123   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.697  -8.989   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.583 -10.525   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.196 -11.194   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.923 -10.328   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.856 -11.392   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.084  -8.320   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.056  -5.326   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.058  -3.790   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.368  -2.980   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.001  -1.484   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.114  -0.419   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.592  -0.850   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.958  -2.345   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.846  -3.411   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.747   1.077   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.859   2.142   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.493   3.638   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.605   4.703   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.084   4.272   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.450   2.777   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.338   1.711   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       4.704   0.216   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.929   2.346   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       6.196   5.337   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       3.239   6.199   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.351   7.264   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.534  -1.370   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.117  -2.796   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -2.060  -1.578   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -0.582   0.169   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.939   0.898   0.000  0.00  0.00           O+0
CONECT    1    2    6   36                                                  
CONECT    2    1    3   23                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   17                                                            
CONECT   23    2   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   31                                                            
CONECT   35   30                                                            
CONECT   36    1   37                                                       
CONECT   37   36   38   57                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   56                                                  
CONECT   40   39   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   40   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   54                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   52                                                  
CONECT   50   49   45   51                                                  
CONECT   51   50                                                            
CONECT   52   49                                                            
CONECT   53   48                                                            
CONECT   54   47   55                                                       
CONECT   55   54                                                            
CONECT   56   39   57   58   59                                             
CONECT   57   56   37   58                                                  
CONECT   58   57   56                                                       
CONECT   59   56   60                                                       
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  132    0
END

View in JSmol

Synonyms

Value	Source
(2R,3R,4S,5R,6S)-5-Hydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-2-{[(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0,]dec-7-en-5-yl]oxy}-6-methyloxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₀H₄₆O₂₀

Average Mass

846.7880 Da

Monoisotopic Mass

846.25824 Da

IUPAC Name

(2R,3R,4S,5R,6S)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5-hydroxy-2-{[(1S,2S,4S,5S,6S,10S)-2-(hydroxymethyl)-10-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0^{2,4}]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@H]2[C@H](O)[C@H](C)O[C@H](O[C@@H]3[C@@H]4O[C@]4(CO)[C@@H]4[C@@H]3C=CO[C@H]4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)=CC=C1O

InChI Identifier

InChI=1S/C40H46O20/c1-17-29(48)34(56-26(46)10-6-19-4-8-22(44)24(14-19)52-2)35(57-27(47)9-5-18-3-7-21(43)23(45)13-18)39(54-17)58-33-20-11-12-53-37(28(20)40(16-42)36(33)60-40)59-38-32(51)31(50)30(49)25(15-41)55-38/h3-14,17,20,25,28-39,41-45,48-51H,15-16H2,1-2H3/b9-5+,10-6+/t17-,20-,25+,28+,29+,30+,31-,32-,33-,34-,35+,36-,37-,38-,39+,40+/m0/s1

InChI Key

RJCXYCSYJVKEAC-VOLCYNRESA-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
Premna odorata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Cinnamic acid ester
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
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
Monosaccharide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	1.74	ALOGPS
logP	0.84	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.12	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	302.58 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	199.6 m³·mol⁻¹	ChemAxon
Polarizability	83.42 Å³	ChemAxon
Number of Rings	7	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

162952086

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Premnoside C (NP0057570)

MOL for NP0057570 (Premnoside C)

3D MOL for NP0057570 (Premnoside C)

3D SDF for NP0057570 (Premnoside C)

3D-SDF for NP0057570 (Premnoside C)

PDB for NP0057570 (Premnoside C)

3D PDB for NP0057570 (Premnoside C)

SMILES for NP0057570 (Premnoside C)

INCHI for NP0057570 (Premnoside C)

Structure for NP0057570 (Premnoside C)

3D Structure for NP0057570 (Premnoside C)