NP-MRD: Showing NP-Card for {6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)chromen-5-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0325449)

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Record Information

Version

2.0

Created at

2022-09-12 06:12:51 UTC

Updated at

2022-09-12 06:12:51 UTC

NP-MRD ID

NP0325449

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)chromen-5-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Description

{6-[(3-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-2H-chromen-5-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. {6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)chromen-5-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is found in Ipomoea nil. {6-[(3-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-2H-chromen-5-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201502152D          

 65 71  0  0  0  0            999 V2000
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 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
 21 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  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 28  1  4  0  0  0
 30 31  2  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
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 23 44  1  0  0  0  0
 44 45  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 20 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 18 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  2  0  0  0  0
 53 59  1  0  0  0  0
  5 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
  3 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END

     RDKit          3D

111117  0  0  0  0  0  0  0  0999 V2000
   -8.1757   -3.6143   -2.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9553   -3.4710   -2.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0439   -4.6008   -2.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7886   -4.4979   -2.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086   -3.1706   -1.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176   -3.1140   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2135   -4.3470   -1.4266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718   -4.4176   -1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1854   -5.6339   -1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -5.6657   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8558   -6.8639   -0.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1575   -3.3184   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0756   -1.8458    0.0641 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.6501    0.2592   -1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0359    0.3019   -1.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4839   -1.7342   -1.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3942   -0.6522   -1.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3206    0.1218   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8626   -1.7121    1.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0844   -0.1923    1.5604 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5095    0.8138    0.7664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298   -1.4352    1.5217 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.9434   -1.2027    3.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0583    2.6367   -0.7165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5300    3.7665   -0.0625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8435    3.7406    0.3077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6606    4.8382   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1019    6.0567   -0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4989    2.3991    0.1756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8710    2.5697    0.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3710    1.8277   -1.2159 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3453    2.3699   -2.0562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9879    2.0640   -1.7226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0969    2.9437   -2.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0877   -2.0426   -1.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3889   -2.1667   -2.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4562   -5.5823   -2.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1436   -5.3891   -1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174   -6.5464   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187   -7.3987    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074   -4.5509   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6881   -2.7591   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4281   -1.8019   -0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.2530   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663    0.1325   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8746   -1.6579   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3700   -0.3954   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5637    1.4272   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0766    5.7921    1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004201502152D          

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 64 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325449

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(OC4OC(COC(=O)C=CC5=CC=C(O)C(O)=C5)C(O)C(O)C4O)C=C(O)C=C3OC2=C2C=CC(=O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H46O23/c43-13-26-30(50)33(53)37(57)41(62-26)65-39-35(55)31(51)27(14-44)63-42(39)61-25-12-20-23(59-38(25)17-3-5-18(45)6-4-17)10-19(46)11-24(20)60-40-36(56)34(54)32(52)28(64-40)15-58-29(49)8-2-16-1-7-21(47)22(48)9-16/h1-12,26-28,30-37,39-44,46-48,50-57H,13-15H2

> <INCHI_KEY>
LJRSMRMVFWRGES-UHFFFAOYSA-N

> <FORMULA>
C42H46O23

> <MOLECULAR_WEIGHT>
918.807

> <EXACT_MASS>
918.242987741

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
87.84832323499631

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-2H-chromen-5-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-2.4779270070000003

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.374595577978079

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.712447421316135

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622844118264

> <JCHEM_POLAR_SURFACE_AREA>
370.97

> <JCHEM_REFRACTIVITY>
217.29600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)chromen-5-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      21.339   4.620   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      21.339   1.540   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   64                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   60                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15    7   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   52                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   50                                                  
CONECT   21   20   22   46                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   44                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   40                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32                                                       
CONECT   40   25   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   23   45                                                  
CONECT   45   44                                                            
CONECT   46   21   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   20   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   18   53                                                  
CONECT   53   52   54   59                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   53                                                       
CONECT   60    5   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62    3   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  142    0
END

View in JSmol

Synonyms

Value	Source
{6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-2H-chromen-5-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₂H₄₆O₂₃

Average Mass

918.8070 Da

Monoisotopic Mass

918.24299 Da

IUPAC Name

{6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-2H-chromen-5-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=CC3=C(OC4OC(COC(=O)C=CC5=CC=C(O)C(O)=C5)C(O)C(O)C4O)C=C(O)C=C3OC2=C2C=CC(=O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H46O23/c43-13-26-30(50)33(53)37(57)41(62-26)65-39-35(55)31(51)27(14-44)63-42(39)61-25-12-20-23(59-38(25)17-3-5-18(45)6-4-17)10-19(46)11-24(20)60-40-36(56)34(54)32(52)28(64-40)15-58-29(49)8-2-16-1-7-21(47)22(48)9-16/h1-12,26-28,30-37,39-44,46-48,50-57H,13-15H2

InChI Key

LJRSMRMVFWRGES-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
Ipomoea nil	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Delta valerolactone
Fatty acid ester
Delta_valerolactone
Oxane
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.51	ALOGPS
logP	-2.5	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.71	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	370.97 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	217.3 m³·mol⁻¹	ChemAxon
Polarizability	87.85 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)chromen-5-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (NP0325449)

MOL for NP0325449 ({6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)chromen-5-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D MOL for NP0325449 ({6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)chromen-5-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D SDF for NP0325449 ({6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)chromen-5-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D-SDF for NP0325449 ({6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)chromen-5-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

PDB for NP0325449 ({6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)chromen-5-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D PDB for NP0325449 ({6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)chromen-5-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

SMILES for NP0325449 ({6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)chromen-5-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

INCHI for NP0325449 ({6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)chromen-5-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

Structure for NP0325449 ({6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)chromen-5-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)

3D Structure for NP0325449 ({6-[(3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)chromen-5-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate)