NP-MRD: Showing NP-Card for 3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[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-4-yl 3-phenylprop-2-enoate (NP0159233)

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Record Information

Version

1.0

Created at

2022-09-02 16:57:34 UTC

Updated at

2022-09-02 16:57:35 UTC

NP-MRD ID

NP0159233

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[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-4-yl 3-phenylprop-2-enoate

Description

3,5-Bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[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-4-yl 3-phenylprop-2-enoate belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. 3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[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-4-yl 3-phenylprop-2-enoate is found in Scrophularia deserti. 3,5-Bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[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-4-yl 3-phenylprop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191522042D          

 51 56  0  0  0  0            999 V2000
    5.5750    1.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    1.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    0.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -1.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870   -1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907   -2.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786   -2.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745   -3.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0624   -3.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -4.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741   -4.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -4.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899   -5.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903   -4.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982   -4.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -2.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -1.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    2.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210    1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819    1.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    3.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    3.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631    4.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    4.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    5.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    6.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551    6.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371    7.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    7.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411    6.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531    2.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491    3.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741    3.9455    0.0000 C   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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
  7 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
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 29  1  0  0  0  0
 25 29  1  0  0  0  0
  4 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 37  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 35 47  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  END

     RDKit          3D

 93 98  0  0  0  0  0  0  0  0999 V2000
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    3.6554    0.7390    0.3267 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7462    1.4129   -0.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9187    1.1401    0.4815 C   0  0  1  0  0  0  0  0  0  0  0  0
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 18 17  1  0
  7 57  1  0
  7 58  1  0
  7 59  1  0
  6 56  1  1
  9 60  1  6
 11 61  1  6
 12 62  1  6
 15 63  1  0
 15 64  1  0
 16 65  1  0
 17 66  1  6
 34 81  1  1
 33 80  1  0
 32 79  1  0
 18 67  1  1
 20 68  1  1
 22 69  1  6
 23 70  1  0
 23 71  1  0
 24 72  1  0
 25 73  1  6
 26 74  1  0
 27 75  1  6
 28 76  1  0
 29 77  1  1
 30 78  1  0
 35 82  1  6
 38 83  1  0
 38 84  1  0
 38 85  1  0
 40 86  1  6
 44 87  1  0
 45 88  1  0
 47 89  1  0
 48 90  1  0
 49 91  1  0
 50 92  1  0
 51 93  1  0
  5 55  1  1
  1 52  1  0
  1 53  1  0
  1 54  1  0
M  END


  Mrv1533004191522042D          

 51 56  0  0  0  0            999 V2000
    5.5750    1.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    1.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    0.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -1.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870   -1.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907   -2.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786   -2.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745   -3.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666   -3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0624   -3.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4782   -4.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741   -4.9108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -4.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899   -5.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903   -4.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982   -4.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911   -1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4684   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -2.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -2.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6509   -1.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    2.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210    1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819    1.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1780    2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9670    3.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    3.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631    4.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    4.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591    5.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161    6.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551    6.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371    7.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    7.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411    6.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531    2.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491    3.8399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741    3.9455    0.0000 C   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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
  7 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
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 29  1  0  0  0  0
 25 29  1  0  0  0  0
  4 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 37  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 35 47  1  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0159233

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C3OC3(CO)C3C2C=COC3OC2OC(CO)C(O)C(O)C2O)C(OC(C)=O)C(OC(=O)C=CC2=CC=CC=C2)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O17/c1-15-26(45-16(2)37)28(48-21(39)10-9-18-7-5-4-6-8-18)29(46-17(3)38)33(44-15)49-27-19-11-12-43-31(22(19)34(14-36)30(27)51-34)50-32-25(42)24(41)23(40)20(13-35)47-32/h4-12,15,19-20,22-33,35-36,40-42H,13-14H2,1-3H3

> <INCHI_KEY>
XTDOKCBBQODVJW-UHFFFAOYSA-N

> <FORMULA>
C34H42O17

> <MOLECULAR_WEIGHT>
722.693

> <EXACT_MASS>
722.242199892

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
70.49658042266356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[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-4-yl 3-phenylprop-2-enoate

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
-0.23958775000000082

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.166493774543529

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.203215698428314

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810847601929344

> <JCHEM_POLAR_SURFACE_AREA>
238.72999999999996

> <JCHEM_REFRACTIVITY>
165.93179999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[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-4-yl 3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      10.407   1.891   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.020   2.560   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.747   1.694   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.360   2.363   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.087   1.497   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.200  -0.039   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.510  -0.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.988  -0.419   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.101  -1.484   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.734  -2.980   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.256  -3.411   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.889  -4.906   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002  -5.971   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.480  -5.541   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.592  -6.606   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.071  -6.175   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.183  -7.240   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.226  -8.102   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.338  -9.167   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.747  -8.532   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.381 -10.028   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.635  -7.467   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.157  -7.898   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.143  -2.345   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.608  -2.459   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.560  -3.998   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.204  -4.727   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.082  -2.251   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.025  -1.034   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.246   3.899   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.859   4.568   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.586   3.702   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.700   2.166   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.199   4.371   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.519   4.766   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.405   6.301   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.018   6.971   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.745   6.104   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.904   8.506   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.517   9.176   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.404  10.712   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.017  11.381   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.903  12.917   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.176  13.783   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.563  13.114   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.677  11.578   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.906   4.096   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.179   4.963   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.065   6.499   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.678   7.168   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      11.338   7.365   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   30                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   29                                                  
CONECT    7    6    8   24                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   13   23                                                  
CONECT   23   22                                                            
CONECT   24   11    7   25                                                  
CONECT   25   24   26   28   29                                             
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29                                                       
CONECT   29   28    6   25                                                  
CONECT   30    4   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   35    2   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Value	Source
3,5-Bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[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-4-yl 3-phenylprop-2-enoic acid	Generator
3,5-Bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[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-4-yl 3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₃₄H₄₂O₁₇

Average Mass

722.6930 Da

Monoisotopic Mass

722.24220 Da

IUPAC Name

3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[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-4-yl 3-phenylprop-2-enoate

Traditional Name

3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[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-4-yl 3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C3OC3(CO)C3C2C=COC3OC2OC(CO)C(O)C(O)C2O)C(OC(C)=O)C(OC(=O)C=CC2=CC=CC=C2)C1OC(C)=O

InChI Identifier

InChI=1S/C34H42O17/c1-15-26(45-16(2)37)28(48-21(39)10-9-18-7-5-4-6-8-18)29(46-17(3)38)33(44-15)49-27-19-11-12-43-31(22(19)34(14-36)30(27)51-34)50-32-25(42)24(41)23(40)20(13-35)47-32/h4-12,15,19-20,22-33,35-36,40-42H,13-14H2,1-3H3

InChI Key

XTDOKCBBQODVJW-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
Scrophularia deserti	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid esters

Direct Parent

Cinnamic acid esters

Alternative Parents

Substituents

Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Styrene
Fatty acid ester
Monocyclic benzene moiety
Monosaccharide
Fatty acyl
Benzenoid
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Polyol
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.98	ALOGPS
logP	-0.24	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	238.73 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	165.93 m³·mol⁻¹	ChemAxon
Polarizability	70.5 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

3083428

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[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-4-yl 3-phenylprop-2-enoate (NP0159233)

MOL for NP0159233 (3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[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-4-yl 3-phenylprop-2-enoate)

3D MOL for NP0159233 (3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[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-4-yl 3-phenylprop-2-enoate)

3D SDF for NP0159233 (3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[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-4-yl 3-phenylprop-2-enoate)

3D-SDF for NP0159233 (3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[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-4-yl 3-phenylprop-2-enoate)

PDB for NP0159233 (3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[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-4-yl 3-phenylprop-2-enoate)

3D PDB for NP0159233 (3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[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-4-yl 3-phenylprop-2-enoate)

SMILES for NP0159233 (3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[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-4-yl 3-phenylprop-2-enoate)

INCHI for NP0159233 (3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[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-4-yl 3-phenylprop-2-enoate)

Structure for NP0159233 (3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[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-4-yl 3-phenylprop-2-enoate)

3D Structure for NP0159233 (3,5-bis(acetyloxy)-2-{[2-(hydroxymethyl)-10-{[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-4-yl 3-phenylprop-2-enoate)