NP-MRD: Showing NP-Card for euphoractin I (NP0043438)

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Record Information

Version

1.0

Created at

2021-06-21 00:50:44 UTC

Updated at

2021-06-30 00:19:07 UTC

NP-MRD ID

NP0043438

Secondary Accession Numbers

None

Natural Product Identification

Common Name

euphoractin I

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2385643 belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. euphoractin I 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 CHEMBL2385643.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102503D          

 75 79  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 14 15  1  0
  6 43  1  6
 31 29  1  0
 33 34  1  1
 13 53  1  1
 33 35  1  0
 13 27  1  0
 18 19  2  0
 11 12  1  0
 19 20  1  0
 16 17  2  0
 20 21  2  0
  9 10  1  1
 21 22  1  0
 16 15  1  0
 22 23  2  0
 23 18  1  0
 31 32  1  6
  3  2  1  0
  2  1  1  0
 11 51  1  6
 26 64  1  0
 26 65  1  0
 24 60  1  1
 14 54  1  1
 28 66  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 12 52  1  0
 10 48  1  0
 10 49  1  0
 10 50  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
  4 41  1  1
  8 46  1  0
  8 47  1  0
  7 44  1  0
  7 45  1  0
 34 70  1  0
 34 71  1  0
 34 72  1  0
 35 73  1  0
 35 74  1  0
 35 75  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
  2 39  1  0
  2 40  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
M  END


  Mrv1652306212102503D          

 75 79  0  0  0  0            999 V2000
    3.5961    0.4429   -1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -0.2768   -1.7835 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2949    0.6284   -1.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0222    0.0227   -0.9522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6415   -0.3554   -2.2542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9279   -1.1375   -2.2809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5819   -1.5635   -1.0090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0814   -0.3543   -0.2231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0476    0.3986    0.6847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9061    1.5323    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219   -0.5789    1.8204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6389   -1.0877    2.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    0.1511    2.7860 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0169   -0.5828    3.9868 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6908   -1.7985    3.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -2.9305    3.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -3.0088    3.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920   -4.0830    3.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078   -3.9236    2.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   -5.0373    2.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851   -6.3108    2.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -6.4756    2.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -5.3650    3.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    0.4649    4.4786 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2861   -0.1239    5.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110    1.3388    3.2422 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6327    0.7219    2.0759 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4560   -0.2935    1.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407    1.6705    0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913    2.8523    0.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8156    1.0538   -0.1022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2703    2.2245   -1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651   -1.7737   -2.8397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0264   -2.9436   -2.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -1.8902   -4.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -0.2108   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257    1.3368   -2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950    0.7784   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -0.5865   -2.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -1.1588   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -0.8695   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550    0.4583   -2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785   -0.8043   -2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476   -2.1801   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532   -2.2044   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056   -0.7065    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    0.3556   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005    2.2472    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    2.1080    0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561    1.1229    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -1.4342    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -1.8561    3.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711    0.9744    3.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -0.7760    4.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -2.9375    2.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719   -4.9109    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -7.1767    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340   -7.4688    2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -5.5043    3.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533    1.1222    5.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983   -0.7629    5.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    0.6746    5.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849   -0.7204    4.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904    1.3559    3.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926    2.3704    3.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    0.1680    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558    3.0730   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318    2.6155   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    1.9213   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077   -3.0702   -2.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714   -3.8639   -2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -2.8498   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650   -2.8077   -4.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524   -1.0456   -4.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -1.9201   -4.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  2  0  0  0  0
 16 18  1  0  0  0  0
 27 29  1  0  0  0  0
  9 31  1  0  0  0  0
 27 26  1  0  0  0  0
 31  4  1  0  0  0  0
 26 24  1  0  0  0  0
  9  8  1  0  0  0  0
  4  5  1  0  0  0  0
 24 14  1  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
 14 13  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
 33  6  1  0  0  0  0
  5 33  1  0  0  0  0
 13 11  1  0  0  0  0
 27 28  1  6  0  0  0
 11  9  1  0  0  0  0
 24 25  1  0  0  0  0
  5 42  1  6  0  0  0
 14 15  1  0  0  0  0
  6 43  1  6  0  0  0
 31 29  1  0  0  0  0
 33 34  1  1  0  0  0
 13 53  1  1  0  0  0
 33 35  1  0  0  0  0
 13 27  1  0  0  0  0
 18 19  2  0  0  0  0
 11 12  1  0  0  0  0
 19 20  1  0  0  0  0
 16 17  2  0  0  0  0
 20 21  2  0  0  0  0
  9 10  1  1  0  0  0
 21 22  1  0  0  0  0
 16 15  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 31 32  1  6  0  0  0
  3  2  1  0  0  0  0
  2  1  1  0  0  0  0
 11 51  1  6  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 24 60  1  1  0  0  0
 14 54  1  1  0  0  0
 28 66  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 12 52  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
  4 41  1  1  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 19 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
  2 39  1  0  0  0  0
  2 40  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043438

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@@]2([H])[C@@]([H])(OC(=O)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])C([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/C29H40O6/c1-7-34-23-19-18(26(19,3)4)13-14-27(5)22(30)20-21(35-24(31)17-11-9-8-10-12-17)16(2)15-29(20,33)25(32)28(23,27)6/h8-12,16,18-23,30,33H,7,13-15H2,1-6H3/t16-,18-,19-,20+,21-,22+,23+,27-,28+,29+/m0/s1

> <INCHI_KEY>
XSRBDRDDYZWSTJ-QWIOHPELSA-N

> <FORMULA>
C29H40O6

> <MOLECULAR_WEIGHT>
484.633

> <EXACT_MASS>
484.282489008

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.95381443224234

> <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)-10-ethoxy-2,7-dihydroxy-1,5,9,12,12-pentamethyl-8-oxotetracyclo[7.6.0.0^{3,7}.0^{11,13}]pentadecan-4-yl benzoate

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
4.674976359333333

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.37725436681384

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.643483075103447

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1191648964682743

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
131.4213

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.53e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
    3.5961    0.4429   -1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -0.2768   -1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.6284   -1.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0222    0.0227   -0.9522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6415   -0.3554   -2.2542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9279   -1.1375   -2.2809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5819   -1.5635   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814   -0.3543   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    0.3986    0.6847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9061    1.5323    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219   -0.5789    1.8204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6389   -1.0877    2.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    0.1511    2.7860 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0169   -0.5828    3.9868 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6908   -1.7985    3.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -2.9305    3.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407   -3.0088    3.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7920   -4.0830    3.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078   -3.9236    2.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   -5.0373    2.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851   -6.3108    2.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -6.4756    2.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -5.3650    3.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    0.4649    4.4786 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2861   -0.1239    5.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110    1.3388    3.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    0.7219    2.0759 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4560   -0.2935    1.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407    1.6705    0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913    2.8523    0.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8156    1.0538   -0.1022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2703    2.2245   -1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651   -1.7737   -2.8397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0264   -2.9436   -2.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -1.8902   -4.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -0.2108   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257    1.3368   -2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950    0.7784   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -0.5865   -2.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -1.1588   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -0.8695   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550    0.4583   -2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785   -0.8043   -2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476   -2.1801   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532   -2.2044   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056   -0.7065    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    0.3556   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005    2.2472    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    2.1080    0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561    1.1229    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -1.4342    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -1.8561    3.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711    0.9744    3.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -0.7760    4.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -2.9375    2.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719   -4.9109    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -7.1767    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340   -7.4688    2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -5.5043    3.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533    1.1222    5.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983   -0.7629    5.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    0.6746    5.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849   -0.7204    4.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904    1.3559    3.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926    2.3704    3.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    0.1680    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558    3.0730   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318    2.6155   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    1.9213   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077   -3.0702   -2.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714   -3.8639   -2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -2.8498   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650   -2.8077   -4.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524   -1.0456   -4.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -1.9201   -4.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 30  2  0
 16 18  1  0
 27 29  1  0
  9 31  1  0
 27 26  1  0
 31  4  1  0
 26 24  1  0
  9  8  1  0
  4  5  1  0
 24 14  1  0
  8  7  1  0
  7  6  1  0
 14 13  1  0
  4  3  1  0
  6  5  1  0
 33  6  1  0
  5 33  1  0
 13 11  1  0
 27 28  1  6
 11  9  1  0
 24 25  1  0
  5 42  1  6
 14 15  1  0
  6 43  1  6
 31 29  1  0
 33 34  1  1
 13 53  1  1
 33 35  1  0
 13 27  1  0
 18 19  2  0
 11 12  1  0
 19 20  1  0
 16 17  2  0
 20 21  2  0
  9 10  1  1
 21 22  1  0
 16 15  1  0
 22 23  2  0
 23 18  1  0
 31 32  1  6
  3  2  1  0
  2  1  1  0
 11 51  1  6
 26 64  1  0
 26 65  1  0
 24 60  1  1
 14 54  1  1
 28 66  1  0
 25 61  1  0
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 25 63  1  0
 12 52  1  0
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 32 67  1  0
 32 68  1  0
 32 69  1  0
  4 41  1  1
  8 46  1  0
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 34 70  1  0
 34 71  1  0
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 35 73  1  0
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 19 55  1  0
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 22 58  1  0
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  2 39  1  0
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  1 36  1  0
  1 37  1  0
  1 38  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       3.596   0.443  -1.840  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.263  -0.277  -1.784  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.295   0.628  -1.256  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.022   0.023  -0.952  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.642  -0.355  -2.254  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.928  -1.137  -2.281  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.582  -1.563  -1.009  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.081  -0.354  -0.223  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.048   0.399   0.685  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.906   1.532   1.348  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.522  -0.579   1.820  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.639  -1.088   2.548  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.593   0.151   2.786  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.017  -0.583   3.987  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.691  -1.799   3.629  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.046  -2.930   3.584  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.241  -3.009   3.827  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.792  -4.083   3.162  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.108  -3.924   2.706  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.851  -5.037   2.308  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.285  -6.311   2.362  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.975  -6.476   2.810  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.228  -5.365   3.208  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.054   0.465   4.479  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.286  -0.124   5.154  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.411   1.339   3.242  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.633   0.722   2.076  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.456  -0.294   1.512  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.141   1.671   0.975  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.491   2.852   0.964  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.816   1.054  -0.102  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.270   2.224  -1.016  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.665  -1.774  -2.840  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.026  -2.944  -2.131  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.574  -1.890  -4.345  0.00  0.00           C+0
HETATM   36  H   UNK     0       4.376  -0.211  -2.241  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.526   1.337  -2.468  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.895   0.778  -0.841  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.977  -0.587  -2.793  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.348  -1.159  -1.140  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.208  -0.870  -0.356  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.555   0.458  -2.971  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.679  -0.804  -2.995  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.448  -2.180  -1.282  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.953  -2.204  -0.390  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.906  -0.707   0.413  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.546   0.356  -0.920  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.301   2.247   1.912  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.458   2.108   0.596  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.656   1.123   2.034  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.009  -1.434   1.374  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.332  -1.856   3.079  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.171   0.974   3.231  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.719  -0.776   4.777  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.563  -2.938   2.648  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.872  -4.911   1.956  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.866  -7.177   2.053  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.534  -7.469   2.850  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.794  -5.504   3.555  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.553   1.122   5.203  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.998  -0.763   5.995  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.928   0.675   5.541  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.885  -0.720   4.457  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.490   1.356   3.054  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.093   2.370   3.434  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.185   0.168   1.053  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.656   3.073  -0.440  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.432   2.615  -1.604  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.054   1.921  -1.716  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.008  -3.070  -2.469  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.571  -3.864  -2.368  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.001  -2.850  -1.044  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.065  -2.808  -4.686  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.052  -1.046  -4.853  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.474  -1.920  -4.661  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3    1   39   40                                             
CONECT    3    4    2                                                       
CONECT    4   31    5    3   41                                             
CONECT    5    4    6   33   42                                             
CONECT    6    7    5   33   43                                             
CONECT    7    8    6   44   45                                             
CONECT    8    9    7   46   47                                             
CONECT    9   31    8   11   10                                             
CONECT   10    9   48   49   50                                             
CONECT   11   13    9   12   51                                             
CONECT   12   11   52                                                       
CONECT   13   14   11   53   27                                             
CONECT   14   24   13   15   54                                             
CONECT   15   14   16                                                       
CONECT   16   18   17   15                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20   55                                                  
CONECT   20   19   21   56                                                  
CONECT   21   20   22   57                                                  
CONECT   22   21   23   58                                                  
CONECT   23   22   18   59                                                  
CONECT   24   26   14   25   60                                             
CONECT   25   24   61   62   63                                             
CONECT   26   27   24   64   65                                             
CONECT   27   29   26   28   13                                             
CONECT   28   27   66                                                       
CONECT   29   30   27   31                                                  
CONECT   30   29                                                            
CONECT   31    9    4   29   32                                             
CONECT   32   31   67   68   69                                             
CONECT   33    6    5   34   35                                             
CONECT   34   33   70   71   72                                             
CONECT   35   33   73   74   75                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    2                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   28                                                            
CONECT   67   32                                                            
CONECT   68   32                                                            
CONECT   69   32                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  158    0
END

RDKit          3D

75 79  0  0  0  0  0  0  0  0999 V2000
    3.5961    0.4429   -1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2626   -0.2768   -1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.6284   -1.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0222    0.0227   -0.9522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6415   -0.3554   -2.2542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9279   -1.1375   -2.2809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5819   -1.5635   -1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814   -0.3543   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476    0.3986    0.6847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9061    1.5323    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219   -0.5789    1.8204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6389   -1.0877    2.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925    0.1511    2.7860 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0169   -0.5828    3.9868 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6908   -1.7985    3.6287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -2.9305    3.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7920   -4.0830    3.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078   -3.9236    2.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   -5.0373    2.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851   -6.3108    2.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -6.4756    2.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -5.3650    3.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0545    0.4649    4.4786 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2861   -0.1239    5.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110    1.3388    3.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327    0.7219    2.0759 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4560   -0.2935    1.5124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407    1.6705    0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4913    2.8523    0.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8156    1.0538   -0.1022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2703    2.2245   -1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6651   -1.7737   -2.8397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0264   -2.9436   -2.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -1.8902   -4.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -0.2108   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257    1.3368   -2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950    0.7784   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -0.5865   -2.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -1.1588   -1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -0.8695   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550    0.4583   -2.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785   -0.8043   -2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476   -2.1801   -1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9532   -2.2044   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056   -0.7065    0.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    0.3556   -0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005    2.2472    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    2.1080    0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6561    1.1229    2.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -1.4342    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -1.8561    3.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711    0.9744    3.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -0.7760    4.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -2.9375    2.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719   -4.9109    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -7.1767    2.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340   -7.4688    2.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942   -5.5043    3.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533    1.1222    5.2026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983   -0.7629    5.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    0.6746    5.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849   -0.7204    4.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904    1.3559    3.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0926    2.3704    3.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    0.1680    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558    3.0730   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318    2.6155   -1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0538    1.9213   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0077   -3.0702   -2.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714   -3.8639   -2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -2.8498   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0650   -2.8077   -4.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524   -1.0456   -4.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -1.9201   -4.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 18  1  0
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  1 37  1  0
  1 38  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀O₆

Average Mass

484.6330 Da

Monoisotopic Mass

484.28249 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@@]2([H])[C@@]([H])(OC(=O)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])C([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/C29H40O6/c1-7-34-23-19-18(26(19,3)4)13-14-27(5)22(30)20-21(35-24(31)17-11-9-8-10-12-17)16(2)15-29(20,33)25(32)28(23,27)6/h8-12,16,18-23,30,33H,7,13-15H2,1-6H3/t16-,18-,19-,20+,21-,22+,23+,27-,28+,29+/m0/s1

InChI Key

XSRBDRDDYZWSTJ-QWIOHPELSA-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 benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Ketone
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic oxide
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	3.69	ALOGPS
logP	4.67	ChemAxon
logS	-4.9	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	131.42 m³·mol⁻¹	ChemAxon
Polarizability	52.95 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

30829010

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73347364

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 I (NP0043438)

MOL for NP0043438 (euphoractin I)

3D MOL for NP0043438 (euphoractin I)

3D SDF for NP0043438 (euphoractin I)

3D-SDF for NP0043438 (euphoractin I)

PDB for NP0043438 (euphoractin I)

3D PDB for NP0043438 (euphoractin I)

SMILES for NP0043438 (euphoractin I)

INCHI for NP0043438 (euphoractin I)

Structure for NP0043438 (euphoractin I)

3D Structure for NP0043438 (euphoractin I)