NP-MRD: Showing NP-Card for euphoractin J (NP0043439)

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Record Information

Version

1.0

Created at

2021-06-21 00:50:46 UTC

Updated at

2021-06-30 00:19:07 UTC

NP-MRD ID

NP0043439

Secondary Accession Numbers

None

Natural Product Identification

Common Name

euphoractin J

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2385644 belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. euphoractin J 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 CHEMBL2385644.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102503D          

 76 80  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  8  9  1  1
 19 20  2  0
 32 33  1  1
 15 16  2  0
 30 31  2  0
 28 30  1  0
 12 10  1  0
  8 32  1  0
 10  8  1  0
 32  3  1  0
 32 30  1  0
  8  7  1  0
  3  4  1  0
 12 28  1  0
  7  6  1  0
  6  5  1  0
 20 21  1  0
  3  2  1  0
  5  4  1  0
 34  5  1  0
  4 34  1  0
 21 22  2  0
 19 18  1  0
 22 23  1  0
  4 41  1  1
 28 27  1  0
  5 42  1  6
 27 25  1  0
 34 35  1  1
 25 13  1  0
 34 36  1  0
 13 12  1  0
  2  1  1  0
 17 54  1  0
 18 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 24 60  1  0
 10 50  1  6
 27 65  1  0
 27 66  1  0
 25 61  1  1
 13 53  1  1
 29 67  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 11 51  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
  3 40  1  6
  7 45  1  0
  7 46  1  0
  6 43  1  0
  6 44  1  0
 35 71  1  0
 35 72  1  0
 35 73  1  0
 36 74  1  0
 36 75  1  0
 36 76  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END


  Mrv1652306212102503D          

 76 80  0  0  0  0            999 V2000
    2.1884    1.6129   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    2.1039    0.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124    1.6432   -0.1569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3852    2.2846   -1.5128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5225    1.9025   -2.4224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5139    0.8696   -2.0019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3418    1.3621   -0.8183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7261    1.2004    0.6152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8456    1.7702    1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196   -0.3410    0.9372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7663   -1.0182    0.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -0.5407    2.3656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7826   -1.9495    2.9248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9190   -2.7584    2.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -3.4677    1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801   -3.4772    0.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302   -4.1963    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309   -4.9269   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   -5.6844   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315   -6.8938   -2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692   -7.6330   -2.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -7.1646   -3.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609   -5.9553   -2.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   -5.2158   -1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -1.6130    4.2635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1078   -2.6831    4.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -0.2371    4.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6820    0.1532    2.6019 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3542   -0.3882    1.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641    1.6464    2.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    2.4949    3.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642    2.0093    0.8566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5947    3.5450    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978    1.5870   -2.8492 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3740    0.1551   -2.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840    2.4429   -3.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590    0.5229   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657    1.8878    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909    2.0730   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    0.5608   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412    3.3439   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275    2.7211   -2.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -0.1032   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886    0.7051   -2.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126    2.4127   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949    0.8161   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182    1.8644    2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405    1.1383    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    2.7665    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193   -0.7848    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836   -1.9820    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784   -0.1054    3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -2.4834    3.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748   -4.1083    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621   -5.0017   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399   -7.2774   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564   -8.5734   -3.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -7.7390   -3.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693   -5.5834   -2.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -4.2658   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   -1.4680    5.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411   -2.8164    4.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199   -3.6452    4.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   -2.4080    5.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    0.4844    4.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -0.2926    4.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    0.1288    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465    4.0884    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151    3.8797    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812    3.8792   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -0.3087   -3.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -0.4694   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    0.1187   -2.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079    2.0394   -4.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764    2.4633   -3.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263    3.4771   -3.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  2  0  0  0  0
 28 29  1  6  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 13 14  1  0  0  0  0
 24 19  1  0  0  0  0
 12 52  1  1  0  0  0
 15 17  1  0  0  0  0
 10 11  1  0  0  0  0
 15 14  1  0  0  0  0
  8  9  1  1  0  0  0
 19 20  2  0  0  0  0
 32 33  1  1  0  0  0
 15 16  2  0  0  0  0
 30 31  2  0  0  0  0
 28 30  1  0  0  0  0
 12 10  1  0  0  0  0
  8 32  1  0  0  0  0
 10  8  1  0  0  0  0
 32  3  1  0  0  0  0
 32 30  1  0  0  0  0
  8  7  1  0  0  0  0
  3  4  1  0  0  0  0
 12 28  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
 20 21  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
 34  5  1  0  0  0  0
  4 34  1  0  0  0  0
 21 22  2  0  0  0  0
 19 18  1  0  0  0  0
 22 23  1  0  0  0  0
  4 41  1  1  0  0  0
 28 27  1  0  0  0  0
  5 42  1  6  0  0  0
 27 25  1  0  0  0  0
 34 35  1  1  0  0  0
 25 13  1  0  0  0  0
 34 36  1  0  0  0  0
 13 12  1  0  0  0  0
  2  1  1  0  0  0  0
 17 54  1  0  0  0  0
 18 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 10 50  1  6  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 25 61  1  1  0  0  0
 13 53  1  1  0  0  0
 29 67  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 11 51  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
  3 40  1  6  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 36 76  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
M  END
> <DATABASE_ID>
NP0043439

> <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@]([H])(OC([H])([H])[H])[C@]3([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O6/c1-17-16-30(34)22(23(17)36-20(31)13-12-18-10-8-7-9-11-18)24(32)28(4)15-14-19-21(27(19,2)3)25(35-6)29(28,5)26(30)33/h7-13,17,19,21-25,32,34H,14-16H2,1-6H3/b13-12+/t17-,19-,21-,22+,23-,24+,25+,28-,29+,30+/m0/s1

> <INCHI_KEY>
QIOHKPDNCSVMPP-WBJMDTBKSA-N

> <FORMULA>
C30H40O6

> <MOLECULAR_WEIGHT>
496.644

> <EXACT_MASS>
496.282489008

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
54.81538571609443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,4S,5S,7R,9R,10R,11R,13S)-2,7-dihydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0^{3,7}.0^{11,13}]pentadecan-4-yl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
4.856759273999998

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.377255102437033

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.643483743428426

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1191645733370983

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
136.41840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,4S,5S,7R,9R,10R,11R,13S)-2,7-dihydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0^{3,7}.0^{11,13}]pentadecan-4-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 80  0  0  0  0  0  0  0  0999 V2000
    2.1884    1.6129   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    2.1039    0.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124    1.6432   -0.1569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3852    2.2846   -1.5128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5225    1.9025   -2.4224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5139    0.8696   -2.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    1.3621   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261    1.2004    0.6152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8456    1.7702    1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196   -0.3410    0.9372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7663   -1.0182    0.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -0.5407    2.3656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7826   -1.9495    2.9248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9190   -2.7584    2.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -3.4677    1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801   -3.4772    0.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302   -4.1963    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309   -4.9269   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   -5.6844   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315   -6.8938   -2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692   -7.6330   -2.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -7.1646   -3.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609   -5.9553   -2.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   -5.2158   -1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -1.6130    4.2635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1078   -2.6831    4.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -0.2371    4.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820    0.1532    2.6019 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3542   -0.3882    1.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641    1.6464    2.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    2.4949    3.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642    2.0093    0.8566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5947    3.5450    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978    1.5870   -2.8492 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3740    0.1551   -2.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840    2.4429   -3.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590    0.5229   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657    1.8878    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909    2.0730   -1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    0.5608   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412    3.3439   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275    2.7211   -2.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0670   -0.1032   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886    0.7051   -2.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6126    2.4127   -0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2949    0.8161   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5182    1.8644    2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7405    1.1383    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    2.7665    1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193   -0.7848    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836   -1.9820    0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7784   -0.1054    3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -2.4834    3.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748   -4.1083    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621   -5.0017   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1399   -7.2774   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564   -8.5734   -3.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -7.7390   -3.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693   -5.5834   -2.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888   -4.2658   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   -1.4680    5.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411   -2.8164    4.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199   -3.6452    4.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   -2.4080    5.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    0.4844    4.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -0.2926    4.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598    0.1288    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465    4.0884    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151    3.8797    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812    3.8792   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -0.3087   -3.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -0.4694   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    0.1187   -2.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079    2.0394   -4.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764    2.4633   -3.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263    3.4771   -3.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  2  0
 28 29  1  6
 23 24  2  0
 25 26  1  0
 13 14  1  0
 24 19  1  0
 12 52  1  1
 15 17  1  0
 10 11  1  0
 15 14  1  0
  8  9  1  1
 19 20  2  0
 32 33  1  1
 15 16  2  0
 30 31  2  0
 28 30  1  0
 12 10  1  0
  8 32  1  0
 10  8  1  0
 32  3  1  0
 32 30  1  0
  8  7  1  0
  3  4  1  0
 12 28  1  0
  7  6  1  0
  6  5  1  0
 20 21  1  0
  3  2  1  0
  5  4  1  0
 34  5  1  0
  4 34  1  0
 21 22  2  0
 19 18  1  0
 22 23  1  0
  4 41  1  1
 28 27  1  0
  5 42  1  6
 27 25  1  0
 34 35  1  1
 25 13  1  0
 34 36  1  0
 13 12  1  0
  2  1  1  0
 17 54  1  0
 18 55  1  0
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 10 50  1  6
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 27 66  1  0
 25 61  1  1
 13 53  1  1
 29 67  1  0
 26 62  1  0
 26 63  1  0
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 11 51  1  0
  9 47  1  0
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  9 49  1  0
 33 68  1  0
 33 69  1  0
 33 70  1  0
  3 40  1  6
  7 45  1  0
  7 46  1  0
  6 43  1  0
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 35 71  1  0
 35 72  1  0
 35 73  1  0
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 36 75  1  0
 36 76  1  0
  1 37  1  0
  1 38  1  0
  1 39  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       2.188   1.613  -0.270  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.035   2.104   0.401  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.212   1.643  -0.157  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.385   2.285  -1.513  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.523   1.903  -2.422  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.514   0.870  -2.002  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.342   1.362  -0.818  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.726   1.200   0.615  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.846   1.770   1.556  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.520  -0.341   0.937  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.766  -1.018   0.785  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.021  -0.541   2.366  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.783  -1.950   2.925  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.919  -2.758   2.112  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.494  -3.468   1.116  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.680  -3.477   0.829  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.430  -4.196   0.401  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.731  -4.927  -0.683  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.258  -5.684  -1.461  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.132  -6.894  -2.052  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.769  -7.633  -2.823  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.066  -7.165  -3.021  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.461  -5.955  -2.453  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.560  -5.216  -1.682  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.069  -1.613   4.263  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.108  -2.683   4.763  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.375  -0.237   4.052  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.682   0.153   2.602  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.354  -0.388   1.790  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.864   1.646   2.297  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.629   2.495   3.159  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.364   2.009   0.857  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.595   3.545   0.840  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.098   1.587  -2.849  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.374   0.155  -2.921  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.484   2.443  -3.953  0.00  0.00           C+0
HETATM   37  H   UNK     0       2.159   0.523  -0.356  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.066   1.888   0.322  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.291   2.073  -1.256  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.154   0.561  -0.262  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.141   3.344  -1.462  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.027   2.721  -2.931  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.067  -0.103  -1.794  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.189   0.705  -2.852  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.613   2.413  -0.987  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.295   0.816  -0.847  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.518   1.864   2.595  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.740   1.138   1.548  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.170   2.767   1.234  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.819  -0.785   0.225  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.584  -1.982   0.727  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.778  -0.105   3.034  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.719  -2.483   3.127  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.575  -4.108   0.795  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.762  -5.002  -1.025  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.140  -7.277  -1.911  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.456  -8.573  -3.269  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.766  -7.739  -3.622  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.469  -5.583  -2.616  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.889  -4.266  -1.268  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.842  -1.468   5.030  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.741  -2.816   4.085  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.620  -3.645   4.867  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.293  -2.408   5.745  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.799   0.484   4.761  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.703  -0.293   4.242  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.160   0.129   1.990  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.647   4.088   0.931  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.215   3.880   1.678  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.081   3.879  -0.081  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.015  -0.309  -3.846  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.039  -0.469  -2.091  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.469   0.119  -2.931  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.208   2.039  -4.933  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.576   2.463  -3.882  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.126   3.477  -3.903  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1                                                       
CONECT    3   32    4    2   40                                             
CONECT    4    3    5   34   41                                             
CONECT    5    6    4   34   42                                             
CONECT    6    7    5   43   44                                             
CONECT    7    8    6   45   46                                             
CONECT    8    9   32   10    7                                             
CONECT    9    8   47   48   49                                             
CONECT   10   11   12    8   50                                             
CONECT   11   10   51                                                       
CONECT   12   52   10   28   13                                             
CONECT   13   14   25   12   53                                             
CONECT   14   13   15                                                       
CONECT   15   17   14   16                                                  
CONECT   16   15                                                            
CONECT   17   18   15   54                                                  
CONECT   18   17   19   55                                                  
CONECT   19   24   20   18                                                  
CONECT   20   19   21   56                                                  
CONECT   21   20   22   57                                                  
CONECT   22   21   23   58                                                  
CONECT   23   24   22   59                                                  
CONECT   24   23   19   60                                                  
CONECT   25   26   27   13   61                                             
CONECT   26   25   62   63   64                                             
CONECT   27   28   25   65   66                                             
CONECT   28   29   30   12   27                                             
CONECT   29   28   67                                                       
CONECT   30   31   28   32                                                  
CONECT   31   30                                                            
CONECT   32   33    8    3   30                                             
CONECT   33   32   68   69   70                                             
CONECT   34    5    4   35   36                                             
CONECT   35   34   71   72   73                                             
CONECT   36   34   74   75   76                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   29                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   35                                                            
CONECT   72   35                                                            
CONECT   73   35                                                            
CONECT   74   36                                                            
CONECT   75   36                                                            
CONECT   76   36                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  160    0
END

RDKit          3D

76 80  0  0  0  0  0  0  0  0999 V2000
    2.1884    1.6129   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    2.1039    0.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124    1.6432   -0.1569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3852    2.2846   -1.5128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5225    1.9025   -2.4224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5139    0.8696   -2.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418    1.3621   -0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261    1.2004    0.6152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8456    1.7702    1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196   -0.3410    0.9372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7663   -1.0182    0.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0207   -0.5407    2.3656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7826   -1.9495    2.9248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9190   -2.7584    2.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4941   -3.4677    1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801   -3.4772    0.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302   -4.1963    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309   -4.9269   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   -5.6844   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315   -6.8938   -2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692   -7.6330   -2.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659   -7.1646   -3.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609   -5.9553   -2.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   -5.2158   -1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -1.6130    4.2635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1078   -2.6831    4.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -0.2371    4.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820    0.1532    2.6019 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3542   -0.3882    1.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641    1.6464    2.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287    2.4949    3.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642    2.0093    0.8566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5947    3.5450    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978    1.5870   -2.8492 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3740    0.1551   -2.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4840    2.4429   -3.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590    0.5229   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657    1.8878    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7784   -0.1054    3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -2.4834    3.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748   -4.1083    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621   -5.0017   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8888   -4.2658   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424   -1.4680    5.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6199   -3.6452    4.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2933   -2.4080    5.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7987    0.4844    4.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -0.2926    4.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6465    4.0884    0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2151    3.8797    1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812    3.8792   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -0.3087   -3.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -0.4694   -2.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    0.1187   -2.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2079    2.0394   -4.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764    2.4633   -3.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1263    3.4771   -3.9034 H   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

C₃₀H₄₀O₆

Average Mass

496.6440 Da

Monoisotopic Mass

496.28249 Da

IUPAC Name

(1R,2R,3S,4S,5S,7R,9R,10R,11R,13S)-2,7-dihydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0^{3,7}.0^{11,13}]pentadecan-4-yl (2E)-3-phenylprop-2-enoate

Traditional Name

(1R,2R,3S,4S,5S,7R,9R,10R,11R,13S)-2,7-dihydroxy-10-methoxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0^{3,7}.0^{11,13}]pentadecan-4-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@]([H])(OC([H])([H])[H])[C@]3([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H40O6/c1-17-16-30(34)22(23(17)36-20(31)13-12-18-10-8-7-9-11-18)24(32)28(4)15-14-19-21(27(19,2)3)25(35-6)29(28,5)26(30)33/h7-13,17,19,21-25,32,34H,14-16H2,1-6H3/b13-12+/t17-,19-,21-,22+,23-,24+,25+,28-,29+,30+/m0/s1

InChI Key

QIOHKPDNCSVMPP-WBJMDTBKSA-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
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.74	ALOGPS
logP	4.86	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.64	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.42 m³·mol⁻¹	ChemAxon
Polarizability	54.82 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

30829011

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73347365

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 euphoractin J (NP0043439)

MOL for NP0043439 (euphoractin J)

3D MOL for NP0043439 (euphoractin J)

3D SDF for NP0043439 (euphoractin J)

3D-SDF for NP0043439 (euphoractin J)

PDB for NP0043439 (euphoractin J)

3D PDB for NP0043439 (euphoractin J)

SMILES for NP0043439 (euphoractin J)

INCHI for NP0043439 (euphoractin J)

Structure for NP0043439 (euphoractin J)

3D Structure for NP0043439 (euphoractin J)