NP-MRD: Showing NP-Card for stelleracin A (NP0043367)

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Record Information

Version

1.0

Created at

2021-06-21 00:47:39 UTC

Updated at

2021-06-30 00:19:00 UTC

NP-MRD ID

NP0043367

Secondary Accession Numbers

None

Natural Product Identification

Common Name

stelleracin A

Provided By

JEOL Database JEOL Logo

Description

Stelleracin a belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol. Thus, stelleracin a is considered to be an isoprenoid. stelleracin A is found in Stellera chamaejasme. It was first documented in 2021 (PMID: 34607427). Based on a literature review a significant number of articles have been published on Stelleracin a (PMID: 34588859) (PMID: 34569051) (PMID: 34553697) (PMID: 34552118).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102473D          

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     RDKit          3D

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M  END
> <DATABASE_ID>
NP0043367

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])[C@@]2([H])[C@@]3([H])[C@@](OC(=O)C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])([C@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@@]([H])(C([H])([H])[H])[C@]2(O[H])[C@]2([H])C([H])=C(C(=O)[C@@]2(O[H])C1([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H48O8/c1-6-7-8-9-10-11-15-18-29(39)45-37-30(34(37,4)5)27-20-25(22-38)21-35(42)28(19-23(2)31(35)40)36(27,43)24(3)32(37)44-33(41)26-16-13-12-14-17-26/h10-14,16-17,19-20,24,27-28,30,32,38,42-43H,6-9,15,18,21-22H2,1-5H3/b11-10-/t24-,27+,28-,30-,32-,35-,36-,37-/m1/s1

> <INCHI_KEY>
YCOLTBGTEROMHU-SCVXIUEASA-N

> <FORMULA>
C37H48O8

> <MOLECULAR_WEIGHT>
620.783

> <EXACT_MASS>
620.334918506

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
68.58698987191919

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
5.606137360000002

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.933210394124668

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.570369306730122

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7316135464912668

> <JCHEM_POLAR_SURFACE_AREA>
130.36

> <JCHEM_REFRACTIVITY>
172.70140000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 93 97  0  0  0  0  0  0  0  0999 V2000
   -0.9752    4.2561   -1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    5.2075    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    5.0756    0.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607    3.7758    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169    3.7094    2.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291    2.4880    3.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156    1.3508    3.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0768    1.0047    2.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6911   -0.3339    1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164   -0.2744    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986    0.4342   -0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -1.1043    1.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959   -1.2112    0.9958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9919   -2.0168   -0.2922 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8398   -3.4149    0.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806   -4.1073    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192   -3.6729    0.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621   -5.5113    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3468   -5.9916    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037   -7.3189    1.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688   -8.1714    1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -7.7012    1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7266   -6.3753    0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -1.6210   -1.2669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1876   -2.2377   -2.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288   -0.0770   -1.2787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7825    0.6004   -1.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708    0.3286    0.1857 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4155    1.7385    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781    2.2190   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255    3.6172    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614    3.5403    0.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173    1.4978   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638    0.2833   -1.8807 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2175   -0.9333   -1.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    0.0957   -3.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    0.0369   -3.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457   -0.1122   -4.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158   -0.4393   -5.7001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    0.0707   -3.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894    0.4736   -2.2908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1972   -0.0145    1.2056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0682   -1.2180    2.1401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5599   -1.0067    3.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079   -2.1625    2.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8510    4.4205   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    4.4152   -1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782    3.2128   -0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257    6.2341   -0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    5.0477    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    5.1540    0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    5.9244    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643    3.7121    2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428    2.9122    1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4118    3.7575    1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638    4.5907    3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310    2.5673    4.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409    0.5803    4.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0371    1.7825    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1170    0.9474    2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3935   -0.6065    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368   -1.1373    2.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274   -1.8855   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -5.3458    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176   -7.6883    1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -9.2044    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095   -8.3665    1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7535   -6.0186    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -2.1369   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -1.6638   -3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969   -2.3105   -3.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561   -3.2643   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623    0.5665   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242   -0.2971    0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278    2.3900    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633    4.2212   -0.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    4.1396    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218    2.9394    1.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164    1.2029   -0.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404    2.2420   -1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884   -1.0483   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.3475   -6.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -1.3839   -5.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -0.5406   -6.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    0.0297   -4.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902    1.5559   -2.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6960    0.8743    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284   -0.2298    3.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820   -1.9363    3.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688   -0.7007    4.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606   -2.3993    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -1.7331    2.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420   -3.1116    2.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 39  1  0
 14 13  1  0
 36 37  2  0
 28 42  1  0
 30 31  1  0
 19 18  2  0
 31 32  1  0
 24 26  1  0
 24 25  1  0
 22 21  1  0
 26 27  1  6
 42 13  1  0
 43 42  1  0
 13 43  1  0
 21 20  2  0
 26 28  1  0
 20 19  1  0
 28 29  1  0
 42 87  1  1
 26 41  1  0
 13 12  1  1
 18 16  1  0
 43 44  1  1
 29 30  2  0
 28 74  1  1
 18 23  1  0
 34 35  1  1
 30 33  1  0
 12 10  1  0
 34 33  1  0
 10  9  1  0
 34 41  1  0
 10 11  2  0
 16 17  2  0
  9  8  1  0
  8  7  1  0
 16 15  1  0
  7  6  2  0
 23 22  2  0
  6  5  1  0
 14 15  1  0
  5  4  1  0
 41 40  1  0
  4  3  1  0
 40 38  2  0
  3  2  1  0
 38 36  1  0
 43 45  1  0
 36 34  1  0
  2  1  1  0
 14 24  1  0
 41 86  1  6
 20 65  1  0
 19 64  1  0
 23 68  1  0
 22 67  1  0
 21 66  1  0
 14 63  1  6
 24 69  1  1
 29 75  1  0
 33 79  1  0
 33 80  1  0
 40 85  1  0
 39 82  1  0
 39 83  1  0
 39 84  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 27 73  1  0
 44 88  1  0
 44 89  1  0
 44 90  1  0
 35 81  1  0
  9 61  1  0
  9 62  1  0
  8 59  1  0
  8 60  1  0
  7 58  1  0
  6 57  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 91  1  0
 45 92  1  0
 45 93  1  0
  1 46  1  0
  1 47  1  0
  1 48  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      -0.975   4.256  -1.184  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.978   5.207   0.002  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.225   5.076   0.878  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.261   3.776   1.687  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.517   3.709   2.558  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.529   2.488   3.434  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.216   1.351   3.237  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.077   1.005   2.051  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.691  -0.334   1.431  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.316  -0.274   0.822  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.999   0.434  -0.126  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.462  -1.104   1.482  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.096  -1.211   0.996  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.992  -2.017  -0.292  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.840  -3.415   0.042  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.981  -4.107   0.276  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.119  -3.673   0.198  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.662  -5.511   0.653  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.347  -5.992   0.727  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.104  -7.319   1.088  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.169  -8.171   1.377  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.479  -7.701   1.306  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.727  -6.375   0.945  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.157  -1.621  -1.267  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.188  -2.238  -2.635  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.429  -0.077  -1.279  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.783   0.600  -1.674  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.871   0.329   0.186  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.416   1.738   0.353  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.578   2.219  -0.143  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.026   3.617   0.212  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.261   3.540   0.904  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.517   1.498  -1.112  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.964   0.283  -1.881  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.217  -0.933  -1.170  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.635   0.096  -3.234  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.845   0.037  -3.409  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.646  -0.112  -4.308  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.016  -0.439  -5.700  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.447   0.071  -3.744  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.489   0.474  -2.291  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.197  -0.015   1.206  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.068  -1.218   2.140  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.560  -1.007   3.559  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.108  -2.163   2.098  0.00  0.00           C+0
HETATM   46  H   UNK     0      -1.851   4.420  -1.820  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.080   4.415  -1.794  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.978   3.213  -0.862  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.926   6.234  -0.380  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.077   5.048   0.605  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.124   5.154   0.255  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.247   5.924   1.573  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.364   3.712   2.317  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.243   2.912   1.014  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.412   3.757   1.928  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.564   4.591   3.210  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.931   2.567   4.341  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.141   0.580   4.005  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.037   1.783   1.282  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.117   0.947   2.393  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.394  -0.607   0.635  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.737  -1.137   2.176  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.927  -1.886  -0.852  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.499  -5.346   0.504  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.918  -7.688   1.143  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.977  -9.204   1.658  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.309  -8.367   1.531  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.753  -6.019   0.892  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.068  -2.137  -0.949  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.961  -1.664  -3.154  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.697  -2.311  -3.272  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.556  -3.264  -2.528  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.462   0.567  -0.969  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.724  -0.297   0.460  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.828   2.390   0.999  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.163   4.221  -0.690  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.309   4.140   0.854  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.122   2.939   1.656  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.416   1.203  -0.556  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.840   2.242  -1.854  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.188  -1.048  -1.160  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.646   0.348  -6.126  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.567  -1.384  -5.739  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.129  -0.541  -6.335  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.512   0.030  -4.291  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.290   1.556  -2.377  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.696   0.874   1.581  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.328  -0.230   3.626  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.982  -1.936   3.955  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.269  -0.701   4.206  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.461  -2.399   1.096  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.952  -1.733   2.649  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.842  -3.112   2.577  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                                                  
CONECT    7    8    6   58                                                  
CONECT    8    9    7   59   60                                             
CONECT    9   10    8   61   62                                             
CONECT   10   12    9   11                                                  
CONECT   11   10                                                            
CONECT   12   13   10                                                       
CONECT   13   14   42   43   12                                             
CONECT   14   13   15   24   63                                             
CONECT   15   16   14                                                       
CONECT   16   18   17   15                                                  
CONECT   17   16                                                            
CONECT   18   19   16   23                                                  
CONECT   19   18   20   64                                                  
CONECT   20   21   19   65                                                  
CONECT   21   22   20   66                                                  
CONECT   22   21   23   67                                                  
CONECT   23   18   22   68                                                  
CONECT   24   26   25   14   69                                             
CONECT   25   24   70   71   72                                             
CONECT   26   24   27   28   41                                             
CONECT   27   26   73                                                       
CONECT   28   42   26   29   74                                             
CONECT   29   28   30   75                                                  
CONECT   30   31   29   33                                                  
CONECT   31   30   32   76   77                                             
CONECT   32   31   78                                                       
CONECT   33   30   34   79   80                                             
CONECT   34   35   33   41   36                                             
CONECT   35   34   81                                                       
CONECT   36   37   38   34                                                  
CONECT   37   36                                                            
CONECT   38   39   40   36                                                  
CONECT   39   38   82   83   84                                             
CONECT   40   41   38   85                                                  
CONECT   41   26   34   40   86                                             
CONECT   42   28   13   43   87                                             
CONECT   43   42   13   44   45                                             
CONECT   44   43   88   89   90                                             
CONECT   45   43   91   92   93                                             
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    7                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63   14                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   35                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
CONECT   84   39                                                            
CONECT   85   40                                                            
CONECT   86   41                                                            
CONECT   87   42                                                            
CONECT   88   44                                                            
CONECT   89   44                                                            
CONECT   90   44                                                            
CONECT   91   45                                                            
CONECT   92   45                                                            
CONECT   93   45                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  194    0
END

RDKit          3D

93 97  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₈O₈

Average Mass

620.7830 Da

Monoisotopic Mass

620.33492 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C([H])[C@@]2([H])[C@@]3([H])[C@@](OC(=O)C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])([C@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@@]([H])(C([H])([H])[H])[C@]2(O[H])[C@]2([H])C([H])=C(C(=O)[C@@]2(O[H])C1([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C37H48O8/c1-6-7-8-9-10-11-15-18-29(39)45-37-30(34(37,4)5)27-20-25(22-38)21-35(42)28(19-23(2)31(35)40)36(27,43)24(3)32(37)44-33(41)26-16-13-12-14-17-26/h10-14,16-17,19-20,24,27-28,30,32,38,42-43H,6-9,15,18,21-22H2,1-5H3/b11-10-/t24-,27+,28-,30-,32-,35-,36-,37-/m1/s1

InChI Key

YCOLTBGTEROMHU-SCVXIUEASA-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
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
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	5.24	ALOGPS
logP	5.61	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	12.57	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	172.7 m³·mol⁻¹	ChemAxon
Polarizability	68.59 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

30809235

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71712507

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jabborova D, Annapurna K, Al-Sadi AM, Alharbi SA, Datta R, Zuan ATK: Biochar and Arbuscular mycorrhizal fungi mediated enhanced drought tolerance in Okra (Abelmoschus esculentus) plant growth, root morphological traits and physiological properties. Saudi J Biol Sci. 2021 Oct;28(10):5490-5499. doi: 10.1016/j.sjbs.2021.08.016. Epub 2021 Aug 11. [PubMed:34588859 ]
Hanks JE, Larsen J, Campbell A: Factors associated with small lungworm infections in heavily infected sheep in southeast South Australia. Aust Vet J. 2021 Sep 26. doi: 10.1111/avj.13123. [PubMed:34569051 ]
Kharshiing G, Chrungoo NK: Wx alleles in rice: relationship with apparent amylose content of starch and a possible role in rice domestication. J Genet. 2021;100. [PubMed:34553697 ]
Zeng YT, Liu WY, Torng PC, Hwu WL, Lee NC, Lin CY, Chien YH: A pilot study shows the positive effects of continuous airway pressure for treating hypernasal speech in children with infantile-onset Pompe disease. Sci Rep. 2021 Sep 22;11(1):18826. doi: 10.1038/s41598-021-97877-1. [PubMed:34552118 ]
Sun G, Zheng X, Xu K, Song Y, Zhang J: Photodissociation Dynamics of Vinoxy Radical via the B(2)A'' State: The H + CH2CO Product Channel. J Phys Chem A. 2021 Oct 4. doi: 10.1021/acs.jpca.1c07099. [PubMed:34607427 ]
Asada, Y., et al. (2013). Asada, Y., et al, J. Nat. Prod. 76, 852 (2013). J. Nat. Prod..

Showing NP-Card for stelleracin A (NP0043367)

MOL for NP0043367 (stelleracin A)

3D MOL for NP0043367 (stelleracin A)

3D SDF for NP0043367 (stelleracin A)

3D-SDF for NP0043367 (stelleracin A)

PDB for NP0043367 (stelleracin A)

3D PDB for NP0043367 (stelleracin A)

SMILES for NP0043367 (stelleracin A)

INCHI for NP0043367 (stelleracin A)

Structure for NP0043367 (stelleracin A)

3D Structure for NP0043367 (stelleracin A)