NP-MRD: Showing NP-Card for (13s,14e,15s)-14-ethylidene-4,15-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione (NP0248685)

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Record Information

Version

2.0

Created at

2022-09-07 11:01:50 UTC

Updated at

2022-09-07 11:01:50 UTC

NP-MRD ID

NP0248685

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(13s,14e,15s)-14-ethylidene-4,15-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione

Description

(13S,14E,15S)-14-ethylidene-4,15-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]Octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. (13s,14e,15s)-14-ethylidene-4,15-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione is found in Fraxinus insularis and Fraxinus uhdei. Based on a literature review very few articles have been published on (13S,14E,15S)-14-ethylidene-4,15-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]Octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072213012D          

 56 61  0  0  1  0            999 V2000
    1.2003   -3.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993   -3.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696   -2.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315   -2.1681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2028   -2.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039   -2.5659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5753   -3.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764   -2.9637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9477   -3.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488   -3.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060   -2.1714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4071   -1.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346   -1.5763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2643   -0.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -1.7735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6622   -1.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -1.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2897   -0.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113   -0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622   -0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422    0.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8872    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087    1.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749    1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002    0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5535    1.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8371    2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900    0.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943   -0.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7687   -1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418   -2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7394   -2.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598   -1.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005   -1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8221   -0.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6026   -0.7430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2243   -0.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048   -0.4678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6265    0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4676    0.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1637   -1.2773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9443   -1.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5421   -1.8197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7009   -2.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7615   -1.5525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1399   -2.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276   -2.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844   -3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464   -3.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297   -2.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   -3.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -2.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410   -1.7703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  1  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 39 48  1  0  0  0  0
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 34 50  1  0  0  0  0
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 51 52  1  0  0  0  0
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 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 19  1  1  0  0  0
  3 56  1  0  0  0  0
M  END

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
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   -6.9835   -1.5257    4.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8936    0.4678   -3.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    1.2357   -2.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6940    3.1476   -4.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2965   -3.0490    1.4964 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5804   -3.7773    2.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6510   -3.1691    0.1326 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3730   -2.4339   -0.8058 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7382    0.0942    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2536   -2.7442    2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1376   -2.7293    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5798   -4.2043   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8137   -2.1455   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 82  1  0
M  END


  Mrv1652309072213012D          

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    4.9900    0.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7394   -2.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598   -1.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005   -1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2243   -0.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4676    0.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9443   -1.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  1  0  0  0
 34 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 19  1  1  0  0  0
  3 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248685

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2[C@H]1CC(=O)OCCC1=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(OC3=CC=C(CCOC2=O)C=C3)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H46O18/c1-2-21-22-14-28(41)49-11-10-19-5-8-24(53-37-33(46)31(44)29(42)26(15-39)54-37)25(13-19)52-20-6-3-18(4-7-20)9-12-50-35(48)23(22)17-51-36(21)56-38-34(47)32(45)30(43)27(16-40)55-38/h2-8,13,17,22,26-27,29-34,36-40,42-47H,9-12,14-16H2,1H3/b21-2+/t22-,26+,27+,29+,30+,31-,32-,33+,34+,36-,37+,38-/m0/s1

> <INCHI_KEY>
NIWFKQUNBXVWOX-SUNAXECMSA-N

> <FORMULA>
C38H46O18

> <MOLECULAR_WEIGHT>
790.768

> <EXACT_MASS>
790.268414641

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
79.13571541627414

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(13S,14E,15S)-14-ethylidene-4,15-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2,10,16,20-tetraoxatetracyclo[21.2.2.1^{3,7}.0^{13,18}]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione

> <JCHEM_LOGP>
-0.3130513266666695

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.42415143265083

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.902257868983735

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849052288235

> <JCHEM_POLAR_SURFACE_AREA>
269.81999999999994

> <JCHEM_REFRACTIVITY>
187.93210000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(13S,14E,15S)-14-ethylidene-4,15-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2,10,16,20-tetraoxatetracyclo[21.2.2.1^{3,7}.0^{13,18}]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione

> <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       2.241  -6.263   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.745  -5.895   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.317  -4.415   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.179  -4.047   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.245  -5.158   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.741  -4.790   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.807  -5.901   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.303  -5.532   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.369  -6.643   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -8.864  -6.275   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.731  -4.053   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -8.227  -3.685   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.665  -2.942   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.093  -1.463   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.169  -3.311   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.103  -2.200   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.607  -2.568   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.541  -1.457   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.954  -1.825   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.050  -0.236   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.452   0.106   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.656   1.248   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.719   2.444   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.123   3.222   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.740   3.111   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.777   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.094   0.747   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.487   1.446   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.500   3.041   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.163   3.838   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.315   0.059   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.069  -1.389   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.902  -2.450   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.225  -3.989   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.714  -4.458   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.872  -3.432   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.574  -1.901   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.735  -0.888   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.192  -1.387   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      15.352  -0.374   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      16.809  -0.873   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.969   0.139   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      17.673   1.650   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      17.106  -2.384   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      18.563  -2.883   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      15.945  -3.397   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      16.242  -4.908   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.488  -2.898   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.328  -3.910   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.078  -5.070   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.691  -5.800   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       5.127  -5.940   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       3.602  -5.526   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.950  -6.921   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.312  -4.626   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.383  -3.305   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   56                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    6   16                                                  
CONECT   16   15                                                            
CONECT   17    4   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   56                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   50                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   39   49                                                  
CONECT   49   48                                                            
CONECT   50   34   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   19    3                                                  
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₆O₁₈

Average Mass

790.7680 Da

Monoisotopic Mass

790.26841 Da

IUPAC Name

(13S,14E,15S)-14-ethylidene-4,15-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2,10,16,20-tetraoxatetracyclo[21.2.2.1^{3,7}.0^{13,18}]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2[C@H]1CC(=O)OCCC1=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(OC3=CC=C(CCOC2=O)C=C3)=C1

InChI Identifier

InChI=1S/C38H46O18/c1-2-21-22-14-28(41)49-11-10-19-5-8-24(53-37-33(46)31(44)29(42)26(15-39)54-37)25(13-19)52-20-6-3-18(4-7-20)9-12-50-35(48)23(22)17-51-36(21)56-38-34(47)32(45)30(43)27(16-40)55-38/h2-8,13,17,22,26-27,29-34,36-40,42-47H,9-12,14-16H2,1H3/b21-2+/t22-,26+,27+,29+,30+,31-,32-,33+,34+,36-,37+,38-/m0/s1

InChI Key

NIWFKQUNBXVWOX-SUNAXECMSA-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
Fraxinus insularis	LOTUS Database	35616633
Fraxinus uhdei	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Macrolide
Hexose monosaccharide
Diaryl ether
O-glycosyl compound
Benzenoid
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Acetal
Primary alcohol
Organic oxide
Hydrocarbon derivative
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	-0.31	ChemAxon
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	269.82 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	187.93 m³·mol⁻¹	ChemAxon
Polarizability	79.14 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

163189001

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (13s,14e,15s)-14-ethylidene-4,15-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione (NP0248685)

MOL for NP0248685 ((13s,14e,15s)-14-ethylidene-4,15-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione)

3D MOL for NP0248685 ((13s,14e,15s)-14-ethylidene-4,15-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione)

3D SDF for NP0248685 ((13s,14e,15s)-14-ethylidene-4,15-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione)

3D-SDF for NP0248685 ((13s,14e,15s)-14-ethylidene-4,15-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione)

PDB for NP0248685 ((13s,14e,15s)-14-ethylidene-4,15-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione)

3D PDB for NP0248685 ((13s,14e,15s)-14-ethylidene-4,15-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione)

SMILES for NP0248685 ((13s,14e,15s)-14-ethylidene-4,15-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione)

INCHI for NP0248685 ((13s,14e,15s)-14-ethylidene-4,15-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione)

Structure for NP0248685 ((13s,14e,15s)-14-ethylidene-4,15-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione)

3D Structure for NP0248685 ((13s,14e,15s)-14-ethylidene-4,15-bis({[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2,10,16,20-tetraoxatetracyclo[21.2.2.1³,⁷.0¹³,¹⁸]octacosa-1(25),3(28),4,6,17,23,26-heptaene-11,19-dione)