NP-MRD: Showing NP-Card for euphactin F (NP0043434)

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Record Information

Version

1.0

Created at

2021-06-21 00:50:34 UTC

Updated at

2021-06-30 00:19:06 UTC

NP-MRD ID

NP0043434

Secondary Accession Numbers

None

Natural Product Identification

Common Name

euphactin F

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2385640 belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. euphactin F is found in Euphorbia micractina. It was first documented in 2013 (Tian, Y., et al.). Based on a literature review very few articles have been published on CHEMBL2385640.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102503D          

 74 78  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 35 36  2  0
 36 31  1  0
 27 26  1  0
 22 64  1  6
  3 41  1  0
  3 42  1  0
  2 40  1  1
 25 67  1  1
 19 59  1  0
 19 60  1  0
 18 57  1  0
 18 58  1  0
 16 55  1  6
  5 43  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 17 56  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 23 65  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 29 68  1  0
 30 69  1  0
 32 70  1  0
 33 71  1  0
 34 72  1  0
 35 73  1  0
 36 74  1  0
M  END


  Mrv1652306212102503D          

 74 78  0  0  0  0            999 V2000
    5.1896    0.7557    3.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304    1.4658    2.9401 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3142    1.7719    1.4446 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0856    1.2610    0.6778 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3581   -0.0690    0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361    2.0818   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    2.9235   -1.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    1.7341   -1.1545 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8942    2.9272   -2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449    0.4351   -1.9281 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8143    0.3812   -3.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063    0.2020   -3.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2596   -1.1425   -3.2122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7447   -1.3127   -4.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762   -2.3338   -2.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116   -1.1322   -2.2600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0812   -2.4460   -2.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358   -0.6964   -0.7958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1947    0.8370   -0.5500 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1314    1.5242   -0.0056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3357    2.9278    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958    0.6948    1.2166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2846    0.6864    2.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    1.3012    1.7393 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6849    0.6974    2.9688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9455   -0.7100    2.8562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770   -1.5525    3.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862   -1.2305    3.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494   -2.9342    3.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -3.9667    3.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498   -5.3736    3.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438   -6.3029    4.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705   -7.6549    4.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963   -8.0931    2.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910   -7.1815    2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -5.8289    2.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    1.3928    3.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4521   -0.1787    3.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    0.5229    4.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778    2.4301    3.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433    2.8543    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375    1.2907    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313   -0.0259   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258    3.8915   -1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    2.8904   -2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    2.9514   -2.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -0.3988   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    0.9942   -3.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.2770   -5.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635   -2.2665   -4.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -0.5106   -4.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905   -2.2766   -3.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -3.2897   -3.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -2.3819   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795   -0.4690   -2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041   -2.4046   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.2194   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567   -1.0876   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409    1.3691   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810    1.0308    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770    2.8484    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    3.5731    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282    3.4554   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -0.3429    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504   -0.0218    2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    2.3457    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    0.9130    3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412   -3.0602    2.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805   -3.7926    3.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747   -5.9816    5.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556   -8.3652    4.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   -9.1453    2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   -7.5236    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664   -5.1422    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  6  0  0  0
 12 10  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
 24  4  1  0  0  0  0
  4  6  1  0  0  0  0
  8 10  1  0  0  0  0
 10 47  1  1  0  0  0
 20 19  1  0  0  0  0
 24 66  1  1  0  0  0
 19 18  1  0  0  0  0
 22 23  1  0  0  0  0
 24 22  1  0  0  0  0
 20 21  1  1  0  0  0
 22 20  1  0  0  0  0
  8  9  1  6  0  0  0
  8  6  1  0  0  0  0
 12 48  1  6  0  0  0
 18 16  1  0  0  0  0
  6  7  2  0  0  0  0
 16 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 12  1  0  0  0  0
  4  3  1  0  0  0  0
 27 28  2  0  0  0  0
  4  5  1  6  0  0  0
 27 29  1  0  0  0  0
  3  2  1  0  0  0  0
 29 30  2  0  0  0  0
  2  1  1  0  0  0  0
 30 31  1  0  0  0  0
  2 25  1  0  0  0  0
 31 32  2  0  0  0  0
 25 26  1  0  0  0  0
 32 33  1  0  0  0  0
 25 24  1  0  0  0  0
 33 34  2  0  0  0  0
 16 17  1  0  0  0  0
 34 35  1  0  0  0  0
  8 20  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 27 26  1  0  0  0  0
 22 64  1  6  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  2 40  1  1  0  0  0
 25 67  1  1  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 16 55  1  6  0  0  0
  5 43  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 17 56  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 23 65  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 36 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043434

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@@]2([H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2(O[H])C(=O)[C@@]2(C([H])([H])[H])[C@]3([H])O[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O7/c1-16-15-29(34)20(21(16)35-19(31)12-11-17-9-7-6-8-10-17)22(32)27(4)14-13-18(30)26(2,3)23-24(36-23)28(27,5)25(29)33/h6-12,16,18,20-24,30,32,34H,13-15H2,1-5H3/b12-11+/t16-,18-,20+,21-,22+,23+,24+,27-,28+,29+/m0/s1

> <INCHI_KEY>
UDXSXHYSRRZEGW-LOKMTTCGSA-N

> <FORMULA>
C29H38O7

> <MOLECULAR_WEIGHT>
498.616

> <EXACT_MASS>
498.261753564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
54.02836295819055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4S,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.0^{2,4}.0^{11,15}]hexadecan-12-yl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
3.926400438666665

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.19075358938407

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.638981386866806

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9581365762320173

> <JCHEM_POLAR_SURFACE_AREA>
116.59

> <JCHEM_REFRACTIVITY>
132.8641

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4S,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.0^{2,4}.0^{11,15}]hexadecan-12-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 78  0  0  0  0  0  0  0  0999 V2000
    5.1896    0.7557    3.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304    1.4658    2.9401 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3142    1.7719    1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856    1.2610    0.6778 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3581   -0.0690    0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361    2.0818   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    2.9235   -1.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    1.7341   -1.1545 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8942    2.9272   -2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449    0.4351   -1.9281 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8143    0.3812   -3.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063    0.2020   -3.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2596   -1.1425   -3.2122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7447   -1.3127   -4.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762   -2.3338   -2.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116   -1.1322   -2.2600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0812   -2.4460   -2.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358   -0.6964   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947    0.8370   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    1.5242   -0.0056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3357    2.9278    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958    0.6948    1.2166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2846    0.6864    2.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    1.3012    1.7393 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6849    0.6974    2.9688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9455   -0.7100    2.8562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770   -1.5525    3.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862   -1.2305    3.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494   -2.9342    3.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -3.9667    3.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498   -5.3736    3.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438   -6.3029    4.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705   -7.6549    4.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963   -8.0931    2.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910   -7.1815    2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -5.8289    2.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    1.3928    3.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4521   -0.1787    3.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    0.5229    4.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778    2.4301    3.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433    2.8543    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375    1.2907    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313   -0.0259   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258    3.8915   -1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    2.8904   -2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    2.9514   -2.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -0.3988   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    0.9942   -3.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.2770   -5.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635   -2.2665   -4.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -0.5106   -4.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905   -2.2766   -3.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -3.2897   -3.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -2.3819   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795   -0.4690   -2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041   -2.4046   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.2194   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567   -1.0876   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409    1.3691   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810    1.0308    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770    2.8484    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    3.5731    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282    3.4554   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -0.3429    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504   -0.0218    2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    2.3457    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    0.9130    3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412   -3.0602    2.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805   -3.7926    3.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747   -5.9816    5.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556   -8.3652    4.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   -9.1453    2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   -7.5236    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664   -5.1422    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  6
 12 10  1  0
 11 12  1  0
 10 11  1  0
 24  4  1  0
  4  6  1  0
  8 10  1  0
 10 47  1  1
 20 19  1  0
 24 66  1  1
 19 18  1  0
 22 23  1  0
 24 22  1  0
 20 21  1  1
 22 20  1  0
  8  9  1  6
  8  6  1  0
 12 48  1  6
 18 16  1  0
  6  7  2  0
 16 13  1  0
 13 15  1  0
 13 12  1  0
  4  3  1  0
 27 28  2  0
  4  5  1  6
 27 29  1  0
  3  2  1  0
 29 30  2  0
  2  1  1  0
 30 31  1  0
  2 25  1  0
 31 32  2  0
 25 26  1  0
 32 33  1  0
 25 24  1  0
 33 34  2  0
 16 17  1  0
 34 35  1  0
  8 20  1  0
 35 36  2  0
 36 31  1  0
 27 26  1  0
 22 64  1  6
  3 41  1  0
  3 42  1  0
  2 40  1  1
 25 67  1  1
 19 59  1  0
 19 60  1  0
 18 57  1  0
 18 58  1  0
 16 55  1  6
  5 43  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 17 56  1  0
 14 49  1  0
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  9 44  1  0
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 34 72  1  0
 35 73  1  0
 36 74  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       5.190   0.756   3.626  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.030   1.466   2.940  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.314   1.772   1.445  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.086   1.261   0.678  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.358  -0.069   0.240  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.636   2.082  -0.531  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.392   2.924  -1.023  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.245   1.734  -1.155  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.894   2.927  -2.088  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.345   0.435  -1.928  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.814   0.381  -3.279  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.406   0.202  -3.092  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.260  -1.143  -3.212  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.745  -1.313  -4.671  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.676  -2.334  -2.917  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.512  -1.132  -2.260  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.081  -2.446  -2.236  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.236  -0.696  -0.796  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.195   0.837  -0.550  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.131   1.524  -0.006  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.336   2.928   0.510  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.696   0.695   1.217  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.285   0.686   2.252  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.991   1.301   1.739  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.685   0.697   2.969  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.946  -0.710   2.856  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.977  -1.553   3.279  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.886  -1.230   3.721  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.449  -2.934   3.077  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.662  -3.967   3.412  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.050  -5.374   3.250  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.644  -6.303   4.216  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.970  -7.655   4.085  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.696  -8.093   2.980  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.091  -7.181   2.003  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.765  -5.829   2.134  0.00  0.00           C+0
HETATM   37  H   UNK     0       6.080   1.393   3.627  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.452  -0.179   3.119  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.939   0.523   4.665  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.878   2.430   3.445  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.443   2.854   1.326  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.237   1.291   1.103  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.131  -0.026  -0.356  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.026   3.892  -1.583  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.138   2.890  -2.449  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.548   2.951  -2.968  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.634  -0.399  -1.307  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.223   0.994  -3.475  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.099  -1.277  -5.370  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.264  -2.267  -4.817  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.435  -0.511  -4.957  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.591  -2.277  -3.519  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.194  -3.290  -3.152  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.978  -2.382  -1.867  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.280  -0.469  -2.679  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.904  -2.405  -1.719  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.357  -1.219  -0.418  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.057  -1.088  -0.178  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.541   1.369  -1.444  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.981   1.031   0.195  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.977   2.848   1.394  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.508   3.573   0.772  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.928   3.455  -0.246  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.873  -0.343   0.928  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.050  -0.022   2.892  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.783   2.346   2.013  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.150   0.913   3.901  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.441  -3.060   2.661  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.681  -3.793   3.851  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.075  -5.982   5.086  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.656  -8.365   4.845  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.948  -9.145   2.876  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.647  -7.524   1.134  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.066  -5.142   1.347  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1   25   40                                             
CONECT    3    4    2   41   42                                             
CONECT    4   24    6    3    5                                             
CONECT    5    4   43                                                       
CONECT    6    4    8    7                                                  
CONECT    7    6                                                            
CONECT    8   10    9    6   20                                             
CONECT    9    8   44   45   46                                             
CONECT   10   12   11    8   47                                             
CONECT   11   12   10                                                       
CONECT   12   10   11   48   13                                             
CONECT   13   14   16   15   12                                             
CONECT   14   13   49   50   51                                             
CONECT   15   13   52   53   54                                             
CONECT   16   18   13   17   55                                             
CONECT   17   16   56                                                       
CONECT   18   19   16   57   58                                             
CONECT   19   20   18   59   60                                             
CONECT   20   19   21   22    8                                             
CONECT   21   20   61   62   63                                             
CONECT   22   23   24   20   64                                             
CONECT   23   22   65                                                       
CONECT   24    4   66   22   25                                             
CONECT   25    2   26   24   67                                             
CONECT   26   25   27                                                       
CONECT   27   28   29   26                                                  
CONECT   28   27                                                            
CONECT   29   27   30   68                                                  
CONECT   30   29   31   69                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   70                                                  
CONECT   33   32   34   71                                                  
CONECT   34   33   35   72                                                  
CONECT   35   34   36   73                                                  
CONECT   36   35   31   74                                                  
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    5                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   12                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   32                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  156    0
END

RDKit          3D

74 78  0  0  0  0  0  0  0  0999 V2000
    5.1896    0.7557    3.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304    1.4658    2.9401 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3142    1.7719    1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856    1.2610    0.6778 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3581   -0.0690    0.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361    2.0818   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    2.9235   -1.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    1.7341   -1.1545 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8942    2.9272   -2.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449    0.4351   -1.9281 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8143    0.3812   -3.2787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063    0.2020   -3.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2596   -1.1425   -3.2122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7447   -1.3127   -4.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762   -2.3338   -2.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116   -1.1322   -2.2600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0812   -2.4460   -2.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358   -0.6964   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947    0.8370   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    1.5242   -0.0056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3357    2.9278    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958    0.6948    1.2166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2846    0.6864    2.2523 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    1.3012    1.7393 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6849    0.6974    2.9688 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9455   -0.7100    2.8562 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770   -1.5525    3.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862   -1.2305    3.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4494   -2.9342    3.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -3.9667    3.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498   -5.3736    3.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438   -6.3029    4.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705   -7.6549    4.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963   -8.0931    2.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910   -7.1815    2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -5.8289    2.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    1.3928    3.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4521   -0.1787    3.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    0.5229    4.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8778    2.4301    3.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4433    2.8543    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375    1.2907    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313   -0.0259   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258    3.8915   -1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    2.8904   -2.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    2.9514   -2.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -0.3988   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    0.9942   -3.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.2770   -5.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635   -2.2665   -4.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -0.5106   -4.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905   -2.2766   -3.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1940   -3.2897   -3.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -2.3819   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795   -0.4690   -2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041   -2.4046   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.2194   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0567   -1.0876   -0.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409    1.3691   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810    1.0308    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770    2.8484    1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081    3.5731    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282    3.4554   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -0.3429    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504   -0.0218    2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    2.3457    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    0.9130    3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412   -3.0602    2.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805   -3.7926    3.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747   -5.9816    5.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6556   -8.3652    4.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483   -9.1453    2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469   -7.5236    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664   -5.1422    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  6
 12 10  1  0
 11 12  1  0
 10 11  1  0
 24  4  1  0
  4  6  1  0
  8 10  1  0
 10 47  1  1
 20 19  1  0
 24 66  1  1
 19 18  1  0
 22 23  1  0
 24 22  1  0
 20 21  1  1
 22 20  1  0
  8  9  1  6
  8  6  1  0
 12 48  1  6
 18 16  1  0
  6  7  2  0
 16 13  1  0
 13 15  1  0
 13 12  1  0
  4  3  1  0
 27 28  2  0
  4  5  1  6
 27 29  1  0
  3  2  1  0
 29 30  2  0
  2  1  1  0
 30 31  1  0
  2 25  1  0
 31 32  2  0
 25 26  1  0
 32 33  1  0
 25 24  1  0
 33 34  2  0
 16 17  1  0
 34 35  1  0
  8 20  1  0
 35 36  2  0
 36 31  1  0
 27 26  1  0
 22 64  1  6
  3 41  1  0
  3 42  1  0
  2 40  1  1
 25 67  1  1
 19 59  1  0
 19 60  1  0
 18 57  1  0
 18 58  1  0
 16 55  1  6
  5 43  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 17 56  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 23 65  1  0
 21 61  1  0
 21 62  1  0
 21 63  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 15 52  1  0
 15 53  1  0
 15 54  1  0
 29 68  1  0
 30 69  1  0
 32 70  1  0
 33 71  1  0
 34 72  1  0
 35 73  1  0
 36 74  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₈O₇

Average Mass

498.6160 Da

Monoisotopic Mass

498.26175 Da

IUPAC Name

(1R,2S,4S,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.0^{2,4}.0^{11,15}]hexadecan-12-yl (2E)-3-phenylprop-2-enoate

Traditional Name

(1R,2S,4S,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.0^{2,4}.0^{11,15}]hexadecan-12-yl (2E)-3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@@]2([H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2(O[H])C(=O)[C@@]2(C([H])([H])[H])[C@]3([H])O[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C29H38O7/c1-16-15-29(34)20(21(16)35-19(31)12-11-17-9-7-6-8-10-17)22(32)27(4)14-13-18(30)26(2,3)23-24(36-23)28(27,5)25(29)33/h6-12,16,18,20-24,30,32,34H,13-15H2,1-5H3/b12-11+/t16-,18-,20+,21-,22+,23+,24+,27-,28+,29+/m0/s1

InChI Key

UDXSXHYSRRZEGW-LOKMTTCGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Euphorbia micractina	JEOL database	Tian, Y., et al, J. Nat. Prod. 76, 1039 (2013)

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
Styrene
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Ketone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
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	2.44	ALOGPS
logP	3.93	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	132.86 m³·mol⁻¹	ChemAxon
Polarizability	54.03 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

30828796

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73353432

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tian, Y., et al. (2013). Tian, Y., et al, J. Nat. Prod. 76, 1039 (2013). J. Nat. Prod..

Showing NP-Card for euphactin F (NP0043434)

MOL for NP0043434 (euphactin F)

3D MOL for NP0043434 (euphactin F)

3D SDF for NP0043434 (euphactin F)

3D-SDF for NP0043434 (euphactin F)

PDB for NP0043434 (euphactin F)

3D PDB for NP0043434 (euphactin F)

SMILES for NP0043434 (euphactin F)

INCHI for NP0043434 (euphactin F)

Structure for NP0043434 (euphactin F)

3D Structure for NP0043434 (euphactin F)