NP-MRD: Showing NP-Card for prunusin A (NP0039359)

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Record Information

Version

2.0

Created at

2021-06-20 21:48:51 UTC

Updated at

2021-06-30 00:12:39 UTC

NP-MRD ID

NP0039359

Secondary Accession Numbers

None

Natural Product Identification

Common Name

prunusin A

Provided By

JEOL Database JEOL Logo

Description

prunusin A is found in Prunus domestica. prunusin A was first documented in 2010 (Mahmood, A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123483D          

 82 85  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -2.7785   -5.8012    4.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -7.2423    5.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723   -9.5441    4.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561  -11.8979    4.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363  -11.3840    3.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912  -12.9368    3.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486  -10.1341    2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -7.7993    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622   -0.8492    2.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901    2.8536    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    4.0596   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 34 33  2  0
 19 20  2  0
 26 40  1  0
 28 29  2  0
 39 38  1  0
 35 36  1  0
 16 15  2  0
 38 35  2  0
 15 14  1  0
 25 22  1  0
 14 13  2  0
 22 21  2  0
 13 44  1  0
 41 40  2  0
 44 43  2  0
 43 16  1  0
 35 34  1  0
 22 23  1  0
 26 27  1  0
 32 31  1  0
 36 37  1  0
 41 21  1  0
 13 12  1  0
 33 32  1  0
 12 11  1  0
 21 19  1  0
 11  9  1  0
 31 30  2  0
  9  8  1  0
 19 18  1  0
  9 10  2  0
  8  5  1  0
 18 17  2  0
  5  4  1  0
 30 28  1  0
  4  3  1  0
 17 42  1  0
  3  2  1  0
 42 41  1  0
  2  1  1  0
 32 39  2  0
  5  6  1  0
 25 26  2  0
  6  7  1  0
 28 27  1  0
 23 24  1  0
 34 74  1  0
 33 73  1  0
 39 79  1  0
 38 78  1  0
 31 72  1  0
 30 71  1  0
 18 66  1  0
 25 70  1  0
 40 80  1  0
 15 65  1  0
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 44 82  1  0
 43 81  1  0
 37 75  1  0
 37 76  1  0
 37 77  1  0
 12 62  1  0
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  8 60  1  0
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  5 54  1  0
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  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  7 59  1  0
 24 67  1  0
 24 68  1  0
 24 69  1  0
M  END


  Mrv1652306202123483D          

 82 85  0  0  0  0            999 V2000
   -2.4564    0.2048   -1.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    0.7806   -2.4405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0947    1.6092   -3.5421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0454    2.2585   -4.4504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6373    3.0449   -5.6446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4794    3.5138   -6.5551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9352    4.1812   -7.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793    4.1883   -5.2268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9171    5.2419   -4.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987    6.2025   -4.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876    4.9489   -3.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    5.8258   -2.1522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4116    5.1378   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    5.3232    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904    4.6326    1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638    3.7392    1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900    2.9756    2.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920    3.5548    4.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    2.7462    5.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343    3.2737    6.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413    1.3201    5.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807    0.4352    6.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    0.8414    7.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    0.6520    7.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062   -0.8976    6.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -1.3505    4.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463   -2.6724    4.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204   -3.5419    4.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -3.2727    4.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -4.9004    4.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -5.9479    4.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -7.3283    3.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -7.8540    4.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -9.1854    4.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899  -10.0115    3.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2315  -11.3217    3.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283  -11.8958    3.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411   -9.4958    2.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -8.1682    3.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -0.4894    3.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434    0.8467    3.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635    1.6393    2.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    3.5487    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3890    4.2401   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645   -0.4452   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    1.0023   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587   -0.3873   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552   -0.0383   -2.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242    1.4024   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253    2.3738   -3.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7521    0.9661   -4.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2408    2.3372   -6.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    2.6429   -6.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843    4.1958   -6.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106    5.1473   -7.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    4.3639   -8.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    3.5459   -8.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525    3.7964   -4.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034    4.6925   -6.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518    6.7798   -2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841    6.0193   -2.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872    5.9934   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3357    4.7846    1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    4.6049    4.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434    1.1285    7.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1124    1.1136    8.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910   -0.4151    7.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263   -1.5694    6.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2073   -4.9942    4.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785   -5.8012    4.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -7.2423    5.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723   -9.5441    4.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561  -11.8979    4.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363  -11.3840    3.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912  -12.9368    3.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486  -10.1341    2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -7.7993    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622   -0.8492    2.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901    2.8536    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    4.0596   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0  0  0  0
 34 33  2  0  0  0  0
 19 20  2  0  0  0  0
 26 40  1  0  0  0  0
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 16 15  2  0  0  0  0
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 15 14  1  0  0  0  0
 25 22  1  0  0  0  0
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 43 16  1  0  0  0  0
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 33 32  1  0  0  0  0
 12 11  1  0  0  0  0
 21 19  1  0  0  0  0
 11  9  1  0  0  0  0
 31 30  2  0  0  0  0
  9  8  1  0  0  0  0
 19 18  1  0  0  0  0
  9 10  2  0  0  0  0
  8  5  1  0  0  0  0
 18 17  2  0  0  0  0
  5  4  1  0  0  0  0
 30 28  1  0  0  0  0
  4  3  1  0  0  0  0
 17 42  1  0  0  0  0
  3  2  1  0  0  0  0
 42 41  1  0  0  0  0
  2  1  1  0  0  0  0
 32 39  2  0  0  0  0
  5  6  1  0  0  0  0
 25 26  2  0  0  0  0
  6  7  1  0  0  0  0
 28 27  1  0  0  0  0
 23 24  1  0  0  0  0
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 39 79  1  0  0  0  0
 38 78  1  0  0  0  0
 31 72  1  0  0  0  0
 30 71  1  0  0  0  0
 18 66  1  0  0  0  0
 25 70  1  0  0  0  0
 40 80  1  0  0  0  0
 15 65  1  0  0  0  0
 14 64  1  0  0  0  0
 44 82  1  0  0  0  0
 43 81  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
 12 62  1  0  0  0  0
 12 63  1  0  0  0  0
  8 60  1  0  0  0  0
  8 61  1  0  0  0  0
  5 54  1  0  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  2 48  1  0  0  0  0
  2 49  1  0  0  0  0
  1 45  1  0  0  0  0
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  1 47  1  0  0  0  0
  6 55  1  0  0  0  0
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  7 57  1  0  0  0  0
  7 58  1  0  0  0  0
  7 59  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 24 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039359

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C(=O)OC1=C([H])C(OC([H])([H])[H])=C2C(=O)C([H])=C(OC2=C1[H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])OC(=O)C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H38O8/c1-5-7-8-24(6-2)19-35(39)42-23-26-9-14-27(15-10-26)31-22-30(37)36-32(41-4)20-29(21-33(36)44-31)43-34(38)18-13-25-11-16-28(40-3)17-12-25/h9-18,20-22,24H,5-8,19,23H2,1-4H3/b18-13+/t24-/m0/s1

> <INCHI_KEY>
RJIPICQWXFDSRG-FTCDTSOASA-N

> <FORMULA>
C36H38O8

> <MOLECULAR_WEIGHT>
598.692

> <EXACT_MASS>
598.256668184

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
67.68372086202723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(5-methoxy-7-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-4-oxo-4H-chromen-2-yl)phenyl]methyl (3S)-3-ethylheptanoate

> <ALOGPS_LOGP>
7.26

> <JCHEM_LOGP>
7.736242760666666

> <ALOGPS_LOGS>
-6.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.209441101756674

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4956365151112

> <JCHEM_POLAR_SURFACE_AREA>
97.36000000000001

> <JCHEM_REFRACTIVITY>
169.59409999999988

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.36e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(5-methoxy-7-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-4-oxochromen-2-yl)phenyl]methyl (3S)-3-ethylheptanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
   -2.4564    0.2048   -1.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    0.7806   -2.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    1.6092   -3.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454    2.2585   -4.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373    3.0449   -5.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794    3.5138   -6.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352    4.1812   -7.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793    4.1883   -5.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171    5.2419   -4.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2987    6.2025   -4.8060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876    4.9489   -3.0572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    5.8258   -2.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    5.1378   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    5.3232    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904    4.6326    1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638    3.7392    1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900    2.9756    2.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920    3.5548    4.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    2.7462    5.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343    3.2737    6.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3807    0.4352    6.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2408    2.3372   -6.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1843    4.1958   -6.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106    5.1473   -7.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739    4.3639   -8.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3357    4.7846    1.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308    4.6049    4.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434    1.1285    7.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1124    1.1136    8.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910   -0.4151    7.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9263   -1.5694    6.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2073   -4.9942    4.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785   -5.8012    4.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8561  -11.8979    4.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363  -11.3840    3.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912  -12.9368    3.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486  -10.1341    2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -7.7993    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622   -0.8492    2.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901    2.8536    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4285    4.0596   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
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 24 69  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.456   0.205  -1.478  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.431   0.781  -2.441  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.095   1.609  -3.542  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.045   2.259  -4.450  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.637   3.045  -5.645  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.479   3.514  -6.555  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.935   4.181  -7.845  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.579   4.188  -5.227  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.917   5.242  -4.370  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.299   6.202  -4.806  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.088   4.949  -3.057  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.415   5.826  -2.152  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.412   5.138  -0.812  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.466   5.323   0.090  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.490   4.633   1.306  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.464   3.739   1.644  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.490   2.976   2.905  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.792   3.555   4.074  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.808   2.746   5.305  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.134   3.274   6.360  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.441   1.320   5.167  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.381   0.435   6.254  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.591   0.841   7.545  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.960   0.652   7.909  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.006  -0.898   6.062  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.743  -1.351   4.772  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.346  -2.672   4.569  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.420  -3.542   4.495  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.608  -3.273   4.578  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.869  -4.900   4.291  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.700  -5.948   4.178  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.251  -7.328   3.957  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.105  -7.854   4.568  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.276  -9.185   4.353  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.490 -10.011   3.532  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.232 -11.322   3.240  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.928 -11.896   3.829  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.641  -9.496   2.935  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.024  -8.168   3.149  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.793  -0.489   3.680  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.143   0.847   3.885  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.163   1.639   2.764  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.416   3.549   0.733  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.389   4.240  -0.481  0.00  0.00           C+0
HETATM   45  H   UNK     0      -3.164  -0.445  -2.001  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.021   1.002  -0.984  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.959  -0.387  -0.703  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.855  -0.038  -2.888  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.724   1.402  -1.879  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.725   2.374  -3.078  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.752   0.966  -4.139  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.399   2.914  -3.854  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.395   1.466  -4.843  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.241   2.337  -6.230  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.131   2.643  -6.827  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.184   4.196  -6.011  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.411   5.147  -7.654  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.074   4.364  -8.496  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.641   3.546  -8.389  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.453   3.796  -4.692  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.003   4.692  -6.102  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.952   6.780  -2.095  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.384   6.019  -2.474  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.287   5.993  -0.156  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.336   4.785   1.974  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.031   4.605   4.184  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.643   1.129   7.198  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.112   1.114   8.889  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.191  -0.415   7.996  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.926  -1.569   6.911  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.207  -4.994   4.223  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.779  -5.801   4.224  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.502  -7.242   5.231  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.172  -9.544   4.848  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.856 -11.898   4.922  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.836 -11.384   3.494  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.991 -12.937   3.498  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.249 -10.134   2.298  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.928  -7.799   2.670  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.562  -0.849   2.682  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.390   2.854   0.959  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.429   4.060  -1.177  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    3    1   48   49                                             
CONECT    3    4    2   50   51                                             
CONECT    4    5    3   52   53                                             
CONECT    5    8    4    6   54                                             
CONECT    6    5    7   55   56                                             
CONECT    7    6   57   58   59                                             
CONECT    8    9    5   60   61                                             
CONECT    9   11    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12    9                                                       
CONECT   12   13   11   62   63                                             
CONECT   13   14   44   12                                                  
CONECT   14   15   13   64                                                  
CONECT   15   16   14   65                                                  
CONECT   16   17   15   43                                                  
CONECT   17   16   18   42                                                  
CONECT   18   19   17   66                                                  
CONECT   19   20   21   18                                                  
CONECT   20   19                                                            
CONECT   21   22   41   19                                                  
CONECT   22   25   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   67   68   69                                             
CONECT   25   22   26   70                                                  
CONECT   26   40   27   25                                                  
CONECT   27   26   28                                                       
CONECT   28   29   30   27                                                  
CONECT   29   28                                                            
CONECT   30   31   28   71                                                  
CONECT   31   32   30   72                                                  
CONECT   32   31   33   39                                                  
CONECT   33   34   32   73                                                  
CONECT   34   33   35   74                                                  
CONECT   35   36   38   34                                                  
CONECT   36   35   37                                                       
CONECT   37   36   75   76   77                                             
CONECT   38   39   35   78                                                  
CONECT   39   38   32   79                                                  
CONECT   40   26   41   80                                                  
CONECT   41   40   21   42                                                  
CONECT   42   17   41                                                       
CONECT   43   44   16   81                                                  
CONECT   44   13   43   82                                                  
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    2                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    7                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61    8                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   18                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
CONECT   77   37                                                            
CONECT   78   38                                                            
CONECT   79   39                                                            
CONECT   80   40                                                            
CONECT   81   43                                                            
CONECT   82   44                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  170    0
END

RDKit          3D

82 85  0  0  0  0  0  0  0  0999 V2000
   -2.4564    0.2048   -1.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305    0.7806   -2.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    1.6092   -3.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454    2.2585   -4.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₈O₈

Average Mass

598.6920 Da

Monoisotopic Mass

598.25667 Da

IUPAC Name

[4-(5-methoxy-7-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-4-oxo-4H-chromen-2-yl)phenyl]methyl (3S)-3-ethylheptanoate

Traditional Name

[4-(5-methoxy-7-{[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy}-4-oxochromen-2-yl)phenyl]methyl (3S)-3-ethylheptanoate

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C(=O)OC1=C([H])C(OC([H])([H])[H])=C2C(=O)C([H])=C(OC2=C1[H])C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])OC(=O)C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H38O8/c1-5-7-8-24(6-2)19-35(39)42-23-26-9-14-27(15-10-26)31-22-30(37)36-32(41-4)20-29(21-33(36)44-31)43-34(38)18-13-25-11-16-28(40-3)17-12-25/h9-18,20-22,24H,5-8,19,23H2,1-4H3/b18-13+/t24-/m0/s1

InChI Key

RJIPICQWXFDSRG-FTCDTSOASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Prunus domestica	JEOL database	Mahmood, A., et al, Mag. Reson. Chem. 48, 151 (2010)

Chemical Taxonomy

Classification

Not classified

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	7.26	ALOGPS
logP	7.74	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	15.21	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	97.36 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	169.59 m³·mol⁻¹	ChemAxon
Polarizability	67.68 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Mahmood, A., et al. (2010). Mahmood, A., et al, Mag. Reson. Chem. 48, 151 (2010). Mag. Reson. Chem..

Showing NP-Card for prunusin A (NP0039359)

MOL for NP0039359 (prunusin A)

3D MOL for NP0039359 (prunusin A)

3D SDF for NP0039359 (prunusin A)

3D-SDF for NP0039359 (prunusin A)

PDB for NP0039359 (prunusin A)

3D PDB for NP0039359 (prunusin A)

SMILES for NP0039359 (prunusin A)

INCHI for NP0039359 (prunusin A)

Structure for NP0039359 (prunusin A)

3D Structure for NP0039359 (prunusin A)