NP-MRD: Showing NP-Card for stelleracin E (NP0043370)

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Record Information

Version

2.0

Created at

2021-06-21 00:47:47 UTC

Updated at

2021-06-30 00:19:00 UTC

NP-MRD ID

NP0043370

Secondary Accession Numbers

None

Natural Product Identification

Common Name

stelleracin E

Provided By

JEOL Database JEOL Logo

Description

Stelleracin e belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol. Thus, stelleracin e is considered to be an isoprenoid. stelleracin E is found in Stellera chamaejasme. stelleracin E was first documented in 2013 (Asada, Y., et al.). Based on a literature review very few articles have been published on Stelleracin e.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102473D          

 91 95  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212102473D          

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M  END
> <DATABASE_ID>
NP0043370

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O10/c1-6-7-8-9-13-16-25(37)44-35-28(32(35,4)5)26-27(45-42)23(19-36)18-33(40)24(17-20(2)29(33)38)34(26,41)21(3)30(35)43-31(39)22-14-11-10-12-15-22/h10-12,14-15,17-18,21,24,26-28,30,36,40-42H,6-9,13,16,19H2,1-5H3/t21-,24-,26+,27+,28-,30-,33-,34+,35-/m1/s1

> <INCHI_KEY>
JEJIRRUCWWRJQY-PUZDGFOXSA-N

> <FORMULA>
C35H46O10

> <MOLECULAR_WEIGHT>
626.743

> <EXACT_MASS>
626.309097681

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
67.82662972888127

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,6R,9R,10R,11R,13S,14R,15R)-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,7-dien-14-yl benzoate

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.494910184000001

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.370361774961772

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.599897264173581

> <JCHEM_PKA_STRONGEST_BASIC>
-2.770412249473864

> <JCHEM_POLAR_SURFACE_AREA>
159.82

> <JCHEM_REFRACTIVITY>
164.99570000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6R,9R,10R,11R,13S,14R,15R)-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,7-dien-14-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
   -0.7352    7.4900   -4.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630    6.3897   -4.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171    5.0054   -4.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    3.9016   -4.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900    2.5202   -4.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100    1.4166   -4.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881    0.0225   -4.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078   -0.3479   -2.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636   -1.2123   -2.1495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865    0.3728   -2.6226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189    0.1188   -1.3756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2104    0.6691   -0.1586 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1973    2.0411    0.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    2.9883   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096    2.7958   -1.1612 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    4.3389   -0.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726    5.4444   -0.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1549    6.7321   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0525    6.9230   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    5.8292    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    4.5388    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -0.1074    1.1763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1444    0.3256    2.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -1.6557    0.9624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0417   -2.1568    0.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908   -2.5644    2.2256 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8570   -2.4535    3.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981   -2.6557    4.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080   -2.7063    5.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -2.8634    4.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7881   -3.1527    5.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299   -2.5800    2.9803 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2065   -1.3313    3.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -3.6172    2.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804   -4.0146    1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056   -5.1673    0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -6.1306    0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720   -3.3732   -0.0680 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8423   -3.4045   -1.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -4.4143   -2.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4186   -1.8859    0.0875 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2684   -1.1889   -1.2572 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0435    0.0891   -1.5756 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5984    0.1826   -2.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514    0.7650   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    8.4715   -4.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0338    7.4621   -4.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2436    7.3873   -5.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5352    6.4646   -5.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575    6.5409   -3.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    4.8531   -5.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284    4.9448   -4.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475    4.0711   -3.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211    3.9416   -5.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866    2.5087   -3.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253    2.3355   -5.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0135    1.6183   -3.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2809    1.4414   -5.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221   -0.1027   -5.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6706   -0.7157   -4.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    0.6335   -0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158    5.3061   -1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936    7.5844   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4559    7.9261    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854    5.9810    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    3.7010    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046    0.2643    1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    0.0934    3.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0948   -0.1466    1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959    1.4105    2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424   -1.7787   -0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129   -3.5876    1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -2.3171    3.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824   -2.5401    5.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -1.9355    6.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726   -3.6826    6.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9335   -1.4254    3.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738   -4.1186    3.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730   -4.8237    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8869   -5.6683    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581   -6.5489    0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051   -3.9889   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268   -5.1975   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -1.3948    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -1.9003   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    1.2250   -3.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263   -0.1945   -3.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0167   -0.4023   -3.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    0.7922    0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187    0.2521   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1309    1.8028   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 12 11  1  0
 30 31  2  0
 41 42  1  0
 35 36  1  0
 17 16  2  0
 36 37  1  0
 22 24  1  0
 22 23  1  0
 20 19  1  0
 24 25  1  6
 42 11  1  0
 43 42  1  0
 11 43  1  0
 19 18  2  0
 24 41  1  0
 18 17  1  0
 41 38  1  0
 42 85  1  6
 24 26  1  0
 11 10  1  6
 16 14  1  0
 43 44  1  6
 38 35  1  0
 41 84  1  1
 16 21  1  0
 32 33  1  1
 35 34  2  0
 10  8  1  0
 32 34  1  0
  8  7  1  0
 32 26  1  0
  8  9  2  0
 14 15  2  0
  7  6  1  0
  6  5  1  0
 14 13  1  0
  5  4  1  0
 21 20  2  0
  4  3  1  0
 12 13  1  0
  3  2  1  0
 26 27  1  0
 43 45  1  0
 27 28  2  0
 26 72  1  6
 28 30  1  0
  2  1  1  0
 30 32  1  0
 38 39  1  0
 12 22  1  0
 39 40  1  0
 18 63  1  0
 17 62  1  0
 21 66  1  0
 20 65  1  0
 19 64  1  0
 12 61  1  6
 22 67  1  1
 38 82  1  6
 34 78  1  0
 27 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 36 79  1  0
 36 80  1  0
 37 81  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 25 71  1  0
 44 86  1  0
 44 87  1  0
 44 88  1  0
 33 77  1  0
  7 59  1  0
  7 60  1  0
  6 57  1  0
  6 58  1  0
  5 55  1  0
  5 56  1  0
  4 53  1  0
  4 54  1  0
  3 51  1  0
  3 52  1  0
  2 49  1  0
  2 50  1  0
 45 89  1  0
 45 90  1  0
 45 91  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 40 83  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      -0.735   7.490  -4.956  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.763   6.390  -4.746  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.117   5.005  -4.790  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.148   3.902  -4.548  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.490   2.520  -4.548  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.510   1.417  -4.249  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.888   0.023  -4.231  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.308  -0.348  -2.889  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.764  -1.212  -2.150  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.187   0.373  -2.623  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.519   0.119  -1.376  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.210   0.669  -0.159  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.197   2.041   0.040  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.573   2.988  -0.546  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.610   2.796  -1.161  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.017   4.339  -0.344  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.673   5.444  -0.862  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.155   6.732  -0.712  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.052   6.923  -0.042  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.744   5.829   0.479  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.230   4.539   0.329  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.010  -0.107   1.176  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.144   0.326   2.121  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.130  -1.656   0.962  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.042  -2.157   0.285  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.191  -2.564   2.226  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.857  -2.454   3.308  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.398  -2.656   4.548  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.108  -2.706   5.843  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.057  -2.863   4.412  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.788  -3.153   5.351  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.530  -2.580   2.980  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.207  -1.331   3.006  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.470  -3.617   2.437  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.580  -4.015   1.147  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.506  -5.167   0.828  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.802  -6.131   0.051  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.872  -3.373  -0.068  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.842  -3.405  -1.145  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.377  -4.414  -2.098  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.419  -1.886   0.088  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.268  -1.189  -1.257  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.043   0.089  -1.576  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.598   0.183  -2.984  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.951   0.765  -0.578  0.00  0.00           C+0
HETATM   46  H   UNK     0      -1.218   8.472  -4.921  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.034   7.462  -4.177  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.244   7.387  -5.929  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.535   6.465  -5.521  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.257   6.541  -3.780  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.637   4.853  -5.764  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.328   4.945  -4.030  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.648   4.071  -3.587  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.921   3.942  -5.325  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.687   2.509  -3.805  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.025   2.336  -5.524  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.014   1.618  -3.297  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.281   1.441  -5.030  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.122  -0.103  -5.004  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.671  -0.716  -4.446  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.287   0.634  -0.369  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.616   5.306  -1.387  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.694   7.584  -1.119  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.456   7.926   0.075  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.685   5.981   1.001  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.786   3.701   0.741  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.905   0.264   1.649  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.905   0.093   3.161  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.095  -0.147   1.853  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.296   1.411   2.090  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.142  -1.779  -0.614  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.013  -3.588   1.862  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.906  -2.317   3.069  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.182  -2.540   5.714  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.727  -1.936   6.520  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.973  -3.683   6.318  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.934  -1.425   3.651  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.074  -4.119   3.195  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.373  -4.824   0.255  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.887  -5.668   1.724  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.158  -6.549   0.651  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.005  -3.989  -0.342  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.727  -5.197  -1.620  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.260  -1.395   0.586  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.082  -1.900  -2.058  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.603   1.225  -3.319  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.626  -0.195  -3.013  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.017  -0.402  -3.704  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.562   0.792   0.439  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.919   0.252  -0.545  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.131   1.803  -0.880  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1   49   50                                             
CONECT    3    4    2   51   52                                             
CONECT    4    5    3   53   54                                             
CONECT    5    6    4   55   56                                             
CONECT    6    7    5   57   58                                             
CONECT    7    8    6   59   60                                             
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11    8                                                       
CONECT   11   12   42   43   10                                             
CONECT   12   11   13   22   61                                             
CONECT   13   14   12                                                       
CONECT   14   16   15   13                                                  
CONECT   15   14                                                            
CONECT   16   17   14   21                                                  
CONECT   17   16   18   62                                                  
CONECT   18   19   17   63                                                  
CONECT   19   20   18   64                                                  
CONECT   20   19   21   65                                                  
CONECT   21   16   20   66                                                  
CONECT   22   24   23   12   67                                             
CONECT   23   22   68   69   70                                             
CONECT   24   22   25   41   26                                             
CONECT   25   24   71                                                       
CONECT   26   24   32   27   72                                             
CONECT   27   26   28   73                                                  
CONECT   28   29   27   30                                                  
CONECT   29   28   74   75   76                                             
CONECT   30   31   28   32                                                  
CONECT   31   30                                                            
CONECT   32   33   34   26   30                                             
CONECT   33   32   77                                                       
CONECT   34   35   32   78                                                  
CONECT   35   36   38   34                                                  
CONECT   36   35   37   79   80                                             
CONECT   37   36   81                                                       
CONECT   38   41   35   39   82                                             
CONECT   39   38   40                                                       
CONECT   40   39   83                                                       
CONECT   41   42   24   38   84                                             
CONECT   42   41   11   43   85                                             
CONECT   43   42   11   44   45                                             
CONECT   44   43   86   87   88                                             
CONECT   45   43   89   90   91                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    7                                                            
CONECT   61   12                                                            
CONECT   62   17                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   37                                                            
CONECT   82   38                                                            
CONECT   83   40                                                            
CONECT   84   41                                                            
CONECT   85   42                                                            
CONECT   86   44                                                            
CONECT   87   44                                                            
CONECT   88   44                                                            
CONECT   89   45                                                            
CONECT   90   45                                                            
CONECT   91   45                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  190    0
END

RDKit          3D

91 95  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₆O₁₀

Average Mass

626.7430 Da

Monoisotopic Mass

626.30910 Da

IUPAC Name

(1R,2S,6R,9R,10R,11R,13S,14R,15R)-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,7-dien-14-yl benzoate

Traditional Name

(1R,2S,6R,9R,10R,11R,13S,14R,15R)-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,7-dien-14-yl benzoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C35H46O10/c1-6-7-8-9-13-16-25(37)44-35-28(32(35,4)5)26-27(45-42)23(19-36)18-33(40)24(17-20(2)29(33)38)34(26,41)21(3)30(35)43-31(39)22-14-11-10-12-15-22/h10-12,14-15,17-18,21,24,26-28,30,36,40-42H,6-9,13,16,19H2,1-5H3/t21-,24-,26+,27+,28-,30-,33-,34+,35-/m1/s1

InChI Key

JEJIRRUCWWRJQY-PUZDGFOXSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stellera chamaejasme	JEOL database	Asada, Y., et al, J. Nat. Prod. 76, 852 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Phorbol esters

Alternative Parents

Substituents

Phorbol ester
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Ketone
Hydroperoxide
Peroxol
Carboxylic acid derivative
Alkyl hydroperoxide
Primary alcohol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
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	4.05	ALOGPS
logP	4.49	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	11.6	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	165 m³·mol⁻¹	ChemAxon
Polarizability	67.83 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30809238

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71712661

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Asada, Y., et al. (2013). Asada, Y., et al, J. Nat. Prod. 76, 852 (2013). J. Nat. Prod..

Showing NP-Card for stelleracin E (NP0043370)

MOL for NP0043370 (stelleracin E)

3D MOL for NP0043370 (stelleracin E)

3D SDF for NP0043370 (stelleracin E)

3D-SDF for NP0043370 (stelleracin E)

PDB for NP0043370 (stelleracin E)

3D PDB for NP0043370 (stelleracin E)

SMILES for NP0043370 (stelleracin E)

INCHI for NP0043370 (stelleracin E)

Structure for NP0043370 (stelleracin E)

3D Structure for NP0043370 (stelleracin E)