NP-MRD: Showing NP-Card for stelleracin D (NP0043369)

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Record Information

Version

2.0

Created at

2021-06-21 00:47:44 UTC

Updated at

2021-06-30 00:19:00 UTC

NP-MRD ID

NP0043369

Secondary Accession Numbers

None

Natural Product Identification

Common Name

stelleracin D

Provided By

JEOL Database JEOL Logo

Description

Stelleracin d belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol. Thus, stelleracin D is considered to be an isoprenoid. stelleracin D is found in Stellera chamaejasme. It was first documented in 2021 (PMID: 34388698). Based on a literature review a significant number of articles have been published on Stelleracin d (PMID: 34388589) (PMID: 34388583) (PMID: 34388577) (PMID: 34388672) (PMID: 34388652) (PMID: 34388624).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102473D          

 97101  0  0  0  0            999 V2000
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   -3.7615    6.3372    1.0181 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.1035    0.8163    1.3036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0131   -0.5109    2.0639 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.6025   -2.8738    1.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212102473D          

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 31 82  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 39 87  1  0  0  0  0
 25 74  1  0  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 27 77  1  0  0  0  0
 46 92  1  0  0  0  0
 46 93  1  0  0  0  0
 46 94  1  0  0  0  0
 35 83  1  0  0  0  0
  9 65  1  0  0  0  0
  9 66  1  0  0  0  0
  8 63  1  0  0  0  0
  8 64  1  0  0  0  0
  7 61  1  0  0  0  0
  7 62  1  0  0  0  0
  6 59  1  0  0  0  0
  6 60  1  0  0  0  0
  5 57  1  0  0  0  0
  5 58  1  0  0  0  0
  4 55  1  0  0  0  0
  4 56  1  0  0  0  0
 47 95  1  0  0  0  0
 47 96  1  0  0  0  0
 47 97  1  0  0  0  0
  3 53  1  0  0  0  0
  3 54  1  0  0  0  0
 42 89  1  0  0  0  0
  2 51  1  0  0  0  0
  2 52  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043369

> <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])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/C37H50O10/c1-6-7-8-9-10-11-15-18-27(39)46-37-30(34(37,4)5)28-29(47-44)25(21-38)20-35(42)26(19-22(2)31(35)40)36(28,43)23(3)32(37)45-33(41)24-16-13-12-14-17-24/h12-14,16-17,19-20,23,26,28-30,32,38,42-44H,6-11,15,18,21H2,1-5H3/t23-,26-,28+,29+,30-,32-,35-,36+,37-/m1/s1

> <INCHI_KEY>
LJMGPHPBWGVOEW-YGBGHXOCSA-N

> <FORMULA>
C37H50O10

> <MOLECULAR_WEIGHT>
654.797

> <EXACT_MASS>
654.34039781

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.73502689324258

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

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
5.384047514000001

> <ALOGPS_LOGS>
-5.39

> <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>
174.19770000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97101  0  0  0  0  0  0  0  0999 V2000
   -4.0122    7.6885    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    6.3372    1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0260    5.7965    1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8072    4.4710    2.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894    3.3047    1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214    1.9794    2.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035    0.8163    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131   -0.5109    2.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179   -1.6996    1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -1.9047    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025   -2.8738    1.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314   -0.8985    0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -0.9556   -0.2208 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6039   -0.6604    0.9484 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8161    0.7672    1.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    1.4616    1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154    0.9904    2.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    2.9185    1.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799    3.7818    2.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449    5.1573    2.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    5.6788    1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    4.8274    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    3.4497    0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912   -1.3676    0.9249 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5538   -1.2988    2.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -2.8047    0.2973 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9910   -3.6141    1.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -3.6765    0.3426 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9604   -3.8926    1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2896   -3.9726    1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379   -4.2483    2.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5747   -3.7459    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6967   -3.8253   -0.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138   -3.3142   -0.6742 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4412   -1.9233   -0.9328 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233   -4.0242   -1.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438   -4.3515   -2.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712   -5.1799   -3.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -6.2935   -3.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397   -3.9243   -2.0778 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7773   -3.6547   -3.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968   -4.7407   -3.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   -2.6358   -1.1970 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0850   -1.9909   -1.2438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0928   -0.5379   -1.6826 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0685    0.3565   -2.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963   -0.2643   -2.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843    7.6142   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355    8.4275    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954    8.0580   -0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033    5.6404    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663    6.4431    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8189    5.6753    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3888    6.5347    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029    4.5850    3.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7204    4.2390    2.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317    3.4783    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589    3.2387    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3781    1.7934    2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529    2.0439    3.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    1.0258    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8834    0.7445    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -0.4411    2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0799   -2.6136    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430   -1.6295    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077   -1.0019    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    3.3856    3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176    5.8210    3.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019    6.7508    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103    5.2366    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131    2.8048    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725   -0.7540    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080   -0.3046    2.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330   -1.4681    2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663   -2.0228    3.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -3.2641    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -4.7087    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -4.0633    2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974   -5.1506    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9068   -4.3998    3.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0399   -3.4110    2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662   -1.8124   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507   -4.3405   -2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385   -4.5897   -4.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699   -5.5628   -4.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229   -6.8906   -3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796   -4.7610   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116   -5.3959   -3.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -1.9295   -1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -2.7130   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    0.1465   -3.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9337    0.2526   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    1.4064   -1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143   -0.3252   -3.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078   -0.9815   -2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873    0.7397   -2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  2  0
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 22 21  1  0
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 43 40  1  0
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 18 23  1  0
 34 35  1  6
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 12 10  1  0
 34 36  1  0
 10  9  1  0
 34 28  1  0
 10 11  2  0
 16 17  2  0
  9  8  1  0
  8  7  1  0
 16 15  1  0
  7  6  1  0
 23 22  2  0
  6  5  1  0
 14 15  1  0
  5  4  1  0
 28 29  1  0
 45 47  1  0
 29 30  2  0
 28 78  1  6
 30 32  1  0
  4  3  1  0
 32 34  1  0
 40 41  1  0
 14 24  1  0
 41 42  1  0
 30 31  1  0
  3  2  1  0
 14 13  1  0
  2  1  1  0
 20 69  1  0
 19 68  1  0
 23 72  1  0
 22 71  1  0
 21 70  1  0
 14 67  1  1
 24 73  1  6
 40 88  1  1
 36 84  1  0
 29 79  1  0
 31 80  1  0
 31 81  1  0
 31 82  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  0
 25 74  1  0
 25 75  1  0
 25 76  1  0
 27 77  1  0
 46 92  1  0
 46 93  1  0
 46 94  1  0
 35 83  1  0
  9 65  1  0
  9 66  1  0
  8 63  1  0
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  7 61  1  0
  7 62  1  0
  6 59  1  0
  6 60  1  0
  5 57  1  0
  5 58  1  0
  4 55  1  0
  4 56  1  0
 47 95  1  0
 47 96  1  0
 47 97  1  0
  3 53  1  0
  3 54  1  0
 42 89  1  0
  2 51  1  0
  2 52  1  0
  1 48  1  0
  1 49  1  0
  1 50  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      -4.012   7.689   0.367  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.761   6.337   1.018  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.026   5.797   1.686  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.807   4.471   2.421  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.489   3.305   1.483  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.421   1.979   2.246  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.104   0.816   1.304  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.013  -0.511   2.064  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.718  -1.700   1.152  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.246  -1.905   0.898  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.603  -2.874   1.285  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.731  -0.899   0.143  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.324  -0.956  -0.221  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.604  -0.660   0.948  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.816   0.767   1.021  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.033   1.462   1.816  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.915   0.990   2.514  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.257   2.918   1.740  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.480   3.782   2.563  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.245   5.157   2.529  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.721   5.679   1.671  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.457   4.827   0.847  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.228   3.450   0.880  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.991  -1.368   0.925  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.554  -1.299   2.355  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.930  -2.805   0.297  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.991  -3.614   1.036  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.219  -3.676   0.343  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.960  -3.893   1.641  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.290  -3.973   1.516  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.338  -4.248   2.519  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.575  -3.746   0.085  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.697  -3.825  -0.400  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.314  -3.314  -0.674  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.441  -1.923  -0.933  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.123  -4.024  -1.984  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.944  -4.351  -2.563  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.971  -5.180  -3.828  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.098  -6.293  -3.677  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.540  -3.924  -2.078  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.777  -3.655  -3.281  0.00  0.00           O+0
HETATM   42  O   UNK     0      -0.197  -4.741  -3.412  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.463  -2.636  -1.197  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.085  -1.991  -1.244  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.093  -0.538  -1.683  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.069   0.357  -2.040  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.296  -0.264  -2.564  0.00  0.00           C+0
HETATM   48  H   UNK     0      -4.784   7.614  -0.406  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.335   8.428   1.107  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.095   8.058  -0.104  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.403   5.640   0.253  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.966   6.443   1.764  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.819   5.675   0.938  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.389   6.535   2.412  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.003   4.585   3.158  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.720   4.239   2.983  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.532   3.478   0.980  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.259   3.239   0.705  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.378   1.793   2.749  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.653   2.044   3.026  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.163   1.026   0.785  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.883   0.745   0.536  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.255  -0.441   2.853  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.975  -0.688   2.561  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.080  -2.614   1.640  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.243  -1.630   0.194  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.108  -1.002   1.866  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.239   3.386   3.234  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.818   5.821   3.172  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.902   6.751   1.644  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.210   5.237   0.178  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.813   2.805   0.229  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.672  -0.754   0.327  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.408  -0.305   2.792  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.633  -1.468   2.366  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.066  -2.023   3.016  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.076  -3.264   0.984  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.884  -4.709   0.136  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.432  -4.063   2.572  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.897  -5.151   2.254  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.907  -4.400   3.514  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.040  -3.411   2.580  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.266  -1.812  -1.443  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.051  -4.340  -2.463  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.639  -4.590  -4.688  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.970  -5.563  -4.065  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.523  -6.891  -3.035  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.080  -4.761  -1.536  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.412  -5.396  -3.818  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.140  -1.930  -1.687  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.686  -2.713  -1.501  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.402   0.147  -3.062  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.934   0.253  -1.386  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.759   1.406  -1.996  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.014  -0.325  -3.621  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.108  -0.982  -2.402  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.687   0.740  -2.368  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    3    1   51   52                                             
CONECT    3    4    2   53   54                                             
CONECT    4    5    3   55   56                                             
CONECT    5    6    4   57   58                                             
CONECT    6    7    5   59   60                                             
CONECT    7    8    6   61   62                                             
CONECT    8    9    7   63   64                                             
CONECT    9   10    8   65   66                                             
CONECT   10   12    9   11                                                  
CONECT   11   10                                                            
CONECT   12   13   10                                                       
CONECT   13   44   45   12   14                                             
CONECT   14   15   24   13   67                                             
CONECT   15   16   14                                                       
CONECT   16   18   17   15                                                  
CONECT   17   16                                                            
CONECT   18   19   16   23                                                  
CONECT   19   18   20   68                                                  
CONECT   20   21   19   69                                                  
CONECT   21   22   20   70                                                  
CONECT   22   21   23   71                                                  
CONECT   23   18   22   72                                                  
CONECT   24   26   25   14   73                                             
CONECT   25   24   74   75   76                                             
CONECT   26   24   27   43   28                                             
CONECT   27   26   77                                                       
CONECT   28   26   34   29   78                                             
CONECT   29   28   30   79                                                  
CONECT   30   29   32   31                                                  
CONECT   31   30   80   81   82                                             
CONECT   32   33   30   34                                                  
CONECT   33   32                                                            
CONECT   34   35   36   28   32                                             
CONECT   35   34   83                                                       
CONECT   36   37   34   84                                                  
CONECT   37   38   40   36                                                  
CONECT   38   37   39   85   86                                             
CONECT   39   38   87                                                       
CONECT   40   43   37   41   88                                             
CONECT   41   40   42                                                       
CONECT   42   41   89                                                       
CONECT   43   44   26   40   90                                             
CONECT   44   43   13   45   91                                             
CONECT   45   44   13   46   47                                             
CONECT   46   45   92   93   94                                             
CONECT   47   45   95   96   97                                             
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    2                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
CONECT   60    6                                                            
CONECT   61    7                                                            
CONECT   62    7                                                            
CONECT   63    8                                                            
CONECT   64    8                                                            
CONECT   65    9                                                            
CONECT   66    9                                                            
CONECT   67   14                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   42                                                            
CONECT   90   43                                                            
CONECT   91   44                                                            
CONECT   92   46                                                            
CONECT   93   46                                                            
CONECT   94   46                                                            
CONECT   95   47                                                            
CONECT   96   47                                                            
CONECT   97   47                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  202    0
END

RDKit          3D

97101  0  0  0  0  0  0  0  0999 V2000
   -4.0122    7.6885    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    6.3372    1.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0260    5.7965    1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8072    4.4710    2.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894    3.3047    1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214    1.9794    2.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035    0.8163    1.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0131   -0.5109    2.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179   -1.6996    1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -1.9047    0.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025   -2.8738    1.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314   -0.8985    0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -0.9556   -0.2208 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6039   -0.6604    0.9484 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8161    0.7672    1.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    1.4616    1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154    0.9904    2.5143 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    2.9185    1.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799    3.7818    2.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449    5.1573    2.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    5.6788    1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    4.8274    0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    3.4497    0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912   -1.3676    0.9249 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5538   -1.2988    2.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -2.8047    0.2973 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9910   -3.6141    1.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -3.6765    0.3426 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9604   -3.8926    1.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2896   -3.9726    1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3379   -4.2483    2.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5747   -3.7459    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6967   -3.8253   -0.3998 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138   -3.3142   -0.6742 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4412   -1.9233   -0.9328 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233   -4.0242   -1.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438   -4.3515   -2.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712   -5.1799   -3.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -6.2935   -3.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397   -3.9243   -2.0778 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7773   -3.6547   -3.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968   -4.7407   -3.4118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   -2.6358   -1.1970 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0850   -1.9909   -1.2438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0928   -0.5379   -1.6826 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0685    0.3565   -2.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963   -0.2643   -2.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7843    7.6142   -0.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355    8.4275    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954    8.0580   -0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033    5.6404    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663    6.4431    1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8189    5.6753    0.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3888    6.5347    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0029    4.5850    3.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7204    4.2390    2.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317    3.4783    0.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2589    3.2387    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3781    1.7934    2.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529    2.0439    3.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1629    1.0258    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8834    0.7445    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -0.4411    2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9753   -0.6883    2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799   -2.6136    1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430   -1.6295    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077   -1.0019    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392    3.3856    3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176    5.8210    3.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019    6.7508    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103    5.2366    0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131    2.8048    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725   -0.7540    0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080   -0.3046    2.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330   -1.4681    2.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663   -2.0228    3.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -3.2641    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8837   -4.7087    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -4.0633    2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8974   -5.1506    2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9068   -4.3998    3.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0399   -3.4110    2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2662   -1.8124   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507   -4.3405   -2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6385   -4.5897   -4.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699   -5.5628   -4.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229   -6.8906   -3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796   -4.7610   -1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116   -5.3959   -3.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -1.9295   -1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -2.7130   -1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    0.1465   -3.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9337    0.2526   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    1.4064   -1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143   -0.3252   -3.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078   -0.9815   -2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873    0.7397   -2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  2  0
 43 44  1  0
 37 38  1  0
 19 18  2  0
 38 39  1  0
 24 26  1  0
 24 25  1  0
 22 21  1  0
 26 27  1  1
 44 13  1  0
 45 44  1  0
 13 45  1  0
 21 20  2  0
 26 43  1  0
 20 19  1  0
 43 40  1  0
 44 91  1  6
 26 28  1  0
 13 12  1  1
 18 16  1  0
 45 46  1  1
 40 37  1  0
 43 90  1  6
 18 23  1  0
 34 35  1  6
 37 36  2  0
 12 10  1  0
 34 36  1  0
 10  9  1  0
 34 28  1  0
 10 11  2  0
 16 17  2  0
  9  8  1  0
  8  7  1  0
 16 15  1  0
  7  6  1  0
 23 22  2  0
  6  5  1  0
 14 15  1  0
  5  4  1  0
 28 29  1  0
 45 47  1  0
 29 30  2  0
 28 78  1  6
 30 32  1  0
  4  3  1  0
 32 34  1  0
 40 41  1  0
 14 24  1  0
 41 42  1  0
 30 31  1  0
  3  2  1  0
 14 13  1  0
  2  1  1  0
 20 69  1  0
 19 68  1  0
 23 72  1  0
 22 71  1  0
 21 70  1  0
 14 67  1  1
 24 73  1  6
 40 88  1  1
 36 84  1  0
 29 79  1  0
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 31 81  1  0
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 38 85  1  0
 38 86  1  0
 39 87  1  0
 25 74  1  0
 25 75  1  0
 25 76  1  0
 27 77  1  0
 46 92  1  0
 46 93  1  0
 46 94  1  0
 35 83  1  0
  9 65  1  0
  9 66  1  0
  8 63  1  0
  8 64  1  0
  7 61  1  0
  7 62  1  0
  6 59  1  0
  6 60  1  0
  5 57  1  0
  5 58  1  0
  4 55  1  0
  4 56  1  0
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 47 96  1  0
 47 97  1  0
  3 53  1  0
  3 54  1  0
 42 89  1  0
  2 51  1  0
  2 52  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₀O₁₀

Average Mass

654.7970 Da

Monoisotopic Mass

654.34040 Da

IUPAC Name

(1R,2S,6R,9R,10R,11R,13S,14R,15R)-13-(decanoyloxy)-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-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)-13-(decanoyloxy)-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-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])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/C37H50O10/c1-6-7-8-9-10-11-15-18-27(39)46-37-30(34(37,4)5)28-29(47-44)25(21-38)20-35(42)26(19-22(2)31(35)40)36(28,43)23(3)32(37)45-33(41)24-16-13-12-14-17-24/h12-14,16-17,19-20,23,26,28-30,32,38,42-44H,6-11,15,18,21H2,1-5H3/t23-,26-,28+,29+,30-,32-,35-,36+,37-/m1/s1

InChI Key

LJMGPHPBWGVOEW-YGBGHXOCSA-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	4.74	ALOGPS
logP	5.38	ChemAxon
logS	-5.4	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	15	ChemAxon
Refractivity	174.2 m³·mol⁻¹	ChemAxon
Polarizability	71.74 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

29355851

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71712660

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bianconi V, Mannarino MR, Figorilli F, Cosentini E, Batori G, Marini E, Lombardini R, Gargaro M, Fallarino F, Scarponi AM, Sahebkar A, Pirro M: Prevalence of vitamin D deficiency and its prognostic impact on patients hospitalized with COVID-19. Nutrition. 2021 Jul 1;91-92:111408. doi: 10.1016/j.nut.2021.111408. [PubMed:34388589 ]
Beigmohammadi MT, Bitarafan S, Abdollahi A, Amoozadeh L, Salahshour F, Mahmoodi Ali Abadi M, Soltani D, Motallebnejad ZA: The association between serum levels of micronutrients and the severity of disease in patients with COVID-19. Nutrition. 2021 Jun 24;91-92:111400. doi: 10.1016/j.nut.2021.111400. [PubMed:34388583 ]
Alqraini FM, Alasim KN: Distance Education for d/Deaf and Hard of Hearing Students during the COVID-19 Pandemic in Saudi Arabia: Challenges and Support. Res Dev Disabil. 2021 Aug 10;117:104059. doi: 10.1016/j.ridd.2021.104059. [PubMed:34388577 ]
Gelmon K, Walshe JM, Mahtani R, Joy AA, Karuturi M, Neven P, Lu DR, Kim S, Schnell P, Bananis E, Schwartzberg L: Efficacy and safety of palbociclib in patients with estrogen receptor-positive/human epidermal growth factor receptor 2-negative advanced breast cancer with preexisting conditions: A post hoc analysis of PALOMA-2. Breast. 2021 Jul 28;59:321-326. doi: 10.1016/j.breast.2021.07.017. [PubMed:34388698 ]
Eryavuz Onmaz D, Abusoglu S, Ozturk B, Abusoglu G, Yerlikaya FH, Unlu A: Determination of serum carbamazepine and its metabolite by validated tandem mass spectrometric method and the effect of carbamazepine on various hematological and biochemical parameters. J Pharm Biomed Anal. 2021 Aug 3;205:114299. doi: 10.1016/j.jpba.2021.114299. [PubMed:34388672 ]
Mesisca JK, Peebles AT, Queen RM: Including jump height when normalizing single hop impact kinetics can change the directionality of findings. Clin Biomech (Bristol, Avon). 2021 Jul 30;88:105443. doi: 10.1016/j.clinbiomech.2021.105443. [PubMed:34388652 ]
Banuelos S, Stevenson JS: Transition cow metabolites and physical traits influence days to first postpartum ovulation in dairy cows. Theriogenology. 2021 Aug 3;173:133-143. doi: 10.1016/j.theriogenology.2021.08.002. [PubMed:34388624 ]
Wang D, Kijkla P, Mohamed ME, Saleh MA, Kumseranee S, Punpruk S, Gu T: Aggressive corrosion of carbon steel by Desulfovibrio ferrophilus IS5 biofilm was further accelerated by riboflavin. Bioelectrochemistry. 2021 Aug 2;142:107920. doi: 10.1016/j.bioelechem.2021.107920. [PubMed:34388603 ]
Matsushima S, Yoshida M, Yokoyama H, Watanabe Y, Onodera H, Wakatake H, Saito H, Kimura M, Shibata S: Effects on physical performance of high protein intake for critically ill adult patients admitted to the intensive care unit: A retrospective propensity-matched analysis. Nutrition. 2021 Jul 1;91-92:111407. doi: 10.1016/j.nut.2021.111407. [PubMed:34388588 ]
Ono-Ohmachi A, Ishida Y, Morita Y, Kato K, Yamanaka H, Masuyama R: Bone mass protective potential mediated by bovine milk basic protein requires normal calcium homeostasis in mice. Nutrition. 2021 Jul 2;91-92:111409. doi: 10.1016/j.nut.2021.111409. [PubMed:34388585 ]
Asada, Y., et al. (2013). Asada, Y., et al, J. Nat. Prod. 76, 852 (2013). J. Nat. Prod..

Showing NP-Card for stelleracin D (NP0043369)

MOL for NP0043369 (stelleracin D)

3D MOL for NP0043369 (stelleracin D)

3D SDF for NP0043369 (stelleracin D)

3D-SDF for NP0043369 (stelleracin D)

PDB for NP0043369 (stelleracin D)

3D PDB for NP0043369 (stelleracin D)

SMILES for NP0043369 (stelleracin D)

INCHI for NP0043369 (stelleracin D)

Structure for NP0043369 (stelleracin D)

3D Structure for NP0043369 (stelleracin D)