NP-MRD: Showing NP-Card for (-)-(5E,12E,2S,3S,4S,9S,11S,15R)-3,15-diacetoxylathyra-5,12-dien-14-one (NP0035990)

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Record Information

Version

2.0

Created at

2021-06-20 19:16:59 UTC

Updated at

2021-06-30 00:07:24 UTC

NP-MRD ID

NP0035990

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-(5E,12E,2S,3S,4S,9S,11S,15R)-3,15-diacetoxylathyra-5,12-dien-14-one

Provided By

JEOL Database JEOL Logo

Description

(-)-(5E,12E,2S,3S,4S,9S,11S,15R)-3,15-diacetoxylathyra-5,12-dien-14-one is found in Euphorbia micractina. (-)-(5E,12E,2S,3S,4S,9S,11S,15R)-3,15-diacetoxylathyra-5,12-dien-14-one was first documented in 2011 (Tian, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121173D          

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     RDKit          3D

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  Mrv1652306202121173D          

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   -2.8603   -0.2179   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    0.6503   -2.1461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2623    2.1344   -1.9381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4693    2.8596   -0.6346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1581    3.0887    0.1317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9829    2.1790    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102    2.6246    2.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    1.0786    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662    0.4737    0.2039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4444    1.6529   -2.7712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8582    1.8166   -2.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471    1.8388   -4.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522    0.6943    4.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7596    1.3999    3.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561    1.8387    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    0.2349   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922   -0.9705   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934    0.6558   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986   -0.7484    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -2.0499   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -2.0707    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -3.0639    3.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001   -4.5421    2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -3.0824    3.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7181   -1.9176    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877   -3.0410    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -1.6697    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796   -0.1095   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    0.1598   -2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442    2.5878   -2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8887    3.8426   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    2.3641    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515    4.1228    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912    3.0322   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885    2.6708    2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478    1.9436    3.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656    3.6176    2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084    0.5464    2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923    0.9019   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2524    2.7939   -2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5026    1.0443   -2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9521    1.7524   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676    1.0981   -4.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    1.7268   -4.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    2.8383   -4.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 20  1  0  0  0  0
 19 27  1  0  0  0  0
 26 25  1  0  0  0  0
  9 14  1  0  0  0  0
 26  9  1  0  0  0  0
 23 25  2  0  0  0  0
 19 18  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
  9 10  1  1  0  0  0
  6  7  1  0  0  0  0
 20 21  1  0  0  0  0
  5  4  1  0  0  0  0
  9  8  1  0  0  0  0
 27 28  1  1  0  0  0
  8  6  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  2  3  2  0  0  0  0
  5 26  1  0  0  0  0
  2  1  1  0  0  0  0
 14 16  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  2  0  0  0  0
 11 13  2  0  0  0  0
 16 18  2  0  0  0  0
 11 12  1  0  0  0  0
 16 17  1  0  0  0  0
 27 29  1  0  0  0  0
 20 19  1  0  0  0  0
 23 24  1  0  0  0  0
 18 46  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 26 57  1  6  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  6 34  1  6  0  0  0
  5 33  1  6  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
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 19 47  1  6  0  0  0
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 25 56  1  0  0  0  0
  7 35  1  0  0  0  0
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 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
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 29 61  1  0  0  0  0
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 29 63  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035990

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C1=C(\C(=O)[C@@]2(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@@]2([H])[C@]1([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O5/c1-13-8-9-18-19(23(18,6)7)11-14(2)22(27)24(29-17(5)26)12-15(3)21(20(24)10-13)28-16(4)25/h10-11,15,18-21H,8-9,12H2,1-7H3/b13-10-,14-11-/t15-,18-,19+,20-,21-,24+/m0/s1

> <INCHI_KEY>
NGGOVTJUPVNNNR-CTMUTXHCSA-N

> <FORMULA>
C24H34O5

> <MOLECULAR_WEIGHT>
402.531

> <EXACT_MASS>
402.240624195

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.73750970203137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3Z,5R,7S,10Z,12S,13S,14S)-13-(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0^{5,7}]pentadeca-3,10-dien-1-yl acetate

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
4.126192156

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.573437049545112

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
111.5633

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3Z,5R,7S,10Z,12S,13S,14S)-13-(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0^{5,7}]pentadeca-3,10-dien-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 65  0  0  0  0  0  0  0  0999 V2000
    4.0083    0.7237    3.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754    1.2299    2.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    2.2237    1.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152    0.4127    1.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734    0.7840    0.2465 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5933   -0.1463   -0.8528 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1048   -0.3114   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654   -1.4671   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -1.0897    0.0662 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4138   -1.6787    1.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869   -3.0346    1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -3.4502    2.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543   -3.8083    0.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072   -1.4105   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -1.8128   -2.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -1.1411   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6278   -1.9864    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603   -0.2179   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    0.6503   -2.1461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2623    2.1344   -1.9381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4693    2.8596   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581    3.0887    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    2.1790    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102    2.6246    2.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    1.0786    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662    0.4737    0.2039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4444    1.6529   -2.7712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8582    1.8166   -2.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471    1.8388   -4.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522    0.6943    4.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -0.2699    3.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596    1.3999    3.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561    1.8387    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    0.2349   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922   -0.9705   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934    0.6558   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986   -0.7484    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -2.0499   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -2.0707    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -3.0639    3.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001   -4.5421    2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -3.0824    3.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7181   -1.9176    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877   -3.0410    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -1.6697    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796   -0.1095   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    0.1598   -2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442    2.5878   -2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8887    3.8426   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    2.3641    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515    4.1228    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912    3.0322   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885    2.6708    2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478    1.9436    3.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656    3.6176    2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084    0.5464    2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923    0.9019   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2524    2.7939   -2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5026    1.0443   -2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9521    1.7524   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676    1.0981   -4.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    1.7268   -4.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    2.8383   -4.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 20  1  0
 19 27  1  0
 26 25  1  0
  9 14  1  0
 26  9  1  0
 23 25  2  0
 19 18  1  0
 21 22  1  0
 23 22  1  0
  9 10  1  1
  6  7  1  0
 20 21  1  0
  5  4  1  0
  9  8  1  0
 27 28  1  1
  8  6  1  0
  4  2  1  0
  6  5  1  0
  2  3  2  0
  5 26  1  0
  2  1  1  0
 14 16  1  0
 10 11  1  0
 14 15  2  0
 11 13  2  0
 16 18  2  0
 11 12  1  0
 16 17  1  0
 27 29  1  0
 20 19  1  0
 23 24  1  0
 18 46  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 26 57  1  6
  8 38  1  0
  8 39  1  0
  6 34  1  6
  5 33  1  6
 17 43  1  0
 17 44  1  0
 17 45  1  0
 19 47  1  6
 20 48  1  6
 25 56  1  0
  7 35  1  0
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 28 58  1  0
 28 59  1  0
 28 60  1  0
  1 30  1  0
  1 31  1  0
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 12 40  1  0
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 12 42  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.008   0.724   3.380  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.575   1.230   2.038  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.035   2.224   1.495  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.615   0.413   1.527  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.073   0.784   0.247  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.593  -0.146  -0.853  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.105  -0.311  -0.897  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.865  -1.467  -0.569  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.488  -1.090   0.066  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.414  -1.679   1.381  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.387  -3.035   1.471  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.387  -3.450   2.910  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.354  -3.808   0.528  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.707  -1.411  -0.879  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.549  -1.813  -2.033  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.103  -1.141  -0.395  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.628  -1.986   0.720  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.860  -0.218  -1.022  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.482   0.650  -2.146  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.262   2.134  -1.938  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.469   2.860  -0.635  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.158   3.089   0.132  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.983   2.179   1.331  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.710   2.625   2.576  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.206   1.079   1.358  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.566   0.474   0.204  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.444   1.653  -2.771  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.858   1.817  -2.265  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.347   1.839  -4.270  0.00  0.00           C+0
HETATM   30  H   UNK     0       3.152   0.694   4.059  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.451  -0.270   3.275  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.760   1.400   3.797  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.256   1.839   0.009  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.258   0.235  -1.827  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.392  -0.971  -1.723  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.593   0.656  -1.052  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.499  -0.748   0.026  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.777  -2.050  -1.491  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.462  -2.071   0.127  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.280  -3.064   3.407  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.400  -4.542   2.971  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.517  -3.082   3.401  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.718  -1.918   0.803  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.388  -3.041   0.554  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.209  -1.670   1.679  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.880  -0.110  -0.659  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.819   0.160  -2.858  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.444   2.588  -2.494  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.889   3.843  -0.885  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.209   2.364   0.002  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.151   4.123   0.503  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.291   3.032  -0.536  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.789   2.671   2.394  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.548   1.944   3.418  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.366   3.618   2.883  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.108   0.546   2.305  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.192   0.902  -0.736  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.252   2.794  -2.565  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.503   1.044  -2.699  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.952   1.752  -1.179  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.968   1.098  -4.785  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.320   1.727  -4.634  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.694   2.838  -4.553  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   26   33                                             
CONECT    6    7    8    5   34                                             
CONECT    7    6   35   36   37                                             
CONECT    8    9    6   38   39                                             
CONECT    9   14   26   10    8                                             
CONECT   10    9   11                                                       
CONECT   11   10   13   12                                                  
CONECT   12   11   40   41   42                                             
CONECT   13   11                                                            
CONECT   14    9   16   15                                                  
CONECT   15   14                                                            
CONECT   16   14   18   17                                                  
CONECT   17   16   43   44   45                                             
CONECT   18   19   16   46                                                  
CONECT   19   27   18   20   47                                             
CONECT   20   27   21   19   48                                             
CONECT   21   22   20   49   50                                             
CONECT   22   21   23   51   52                                             
CONECT   23   25   22   24                                                  
CONECT   24   23   53   54   55                                             
CONECT   25   26   23   56                                                  
CONECT   26   25    9    5   57                                             
CONECT   27   20   19   28   29                                             
CONECT   28   27   58   59   60                                             
CONECT   29   27   61   62   63                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40   12                                                            
CONECT   41   12                                                            
CONECT   42   12                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
CONECT   53   24                                                            
CONECT   54   24                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   28                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  130    0
END

RDKit          3D

63 65  0  0  0  0  0  0  0  0999 V2000
    4.0083    0.7237    3.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754    1.2299    2.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0347    2.2237    1.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152    0.4127    1.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734    0.7840    0.2465 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5933   -0.1463   -0.8528 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1048   -0.3114   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8654   -1.4671   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -1.0897    0.0662 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4138   -1.6787    1.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3869   -3.0346    1.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867   -3.4502    2.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3543   -3.8083    0.5277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072   -1.4105   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -1.8128   -2.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031   -1.1411   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6278   -1.9864    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603   -0.2179   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818    0.6503   -2.1461 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2623    2.1344   -1.9381 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4693    2.8596   -0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581    3.0887    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    2.1790    1.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7102    2.6246    2.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    1.0786    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662    0.4737    0.2039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4444    1.6529   -2.7712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8582    1.8166   -2.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471    1.8388   -4.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522    0.6943    4.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -0.2699    3.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596    1.3999    3.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561    1.8387    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    0.2349   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922   -0.9705   -1.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934    0.6558   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986   -0.7484    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -2.0499   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622   -2.0707    0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -3.0639    3.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4001   -4.5421    2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -3.0824    3.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7181   -1.9176    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877   -3.0410    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -1.6697    1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796   -0.1095   -0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    0.1598   -2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442    2.5878   -2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8887    3.8426   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2087    2.3641    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515    4.1228    0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912    3.0322   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885    2.6708    2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478    1.9436    3.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656    3.6176    2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1084    0.5464    2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923    0.9019   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2524    2.7939   -2.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5026    1.0443   -2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9521    1.7524   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676    1.0981   -4.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    1.7268   -4.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938    2.8383   -4.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 20  1  0
 19 27  1  0
 26 25  1  0
  9 14  1  0
 26  9  1  0
 23 25  2  0
 19 18  1  0
 21 22  1  0
 23 22  1  0
  9 10  1  1
  6  7  1  0
 20 21  1  0
  5  4  1  0
  9  8  1  0
 27 28  1  1
  8  6  1  0
  4  2  1  0
  6  5  1  0
  2  3  2  0
  5 26  1  0
  2  1  1  0
 14 16  1  0
 10 11  1  0
 14 15  2  0
 11 13  2  0
 16 18  2  0
 11 12  1  0
 16 17  1  0
 27 29  1  0
 20 19  1  0
 23 24  1  0
 18 46  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 26 57  1  6
  8 38  1  0
  8 39  1  0
  6 34  1  6
  5 33  1  6
 17 43  1  0
 17 44  1  0
 17 45  1  0
 19 47  1  6
 20 48  1  6
 25 56  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 12 40  1  0
 12 41  1  0
 12 42  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1R,3Z,5R,7S,10Z,12S,13S,14S)-13-(Acetyloxy)-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0,]pentadeca-3,10-dien-1-yl acetic acid	Generator

Chemical Formula

C₂₄H₃₄O₅

Average Mass

402.5310 Da

Monoisotopic Mass

402.24062 Da

IUPAC Name

(1R,3Z,5R,7S,10Z,12S,13S,14S)-13-(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0^{5,7}]pentadeca-3,10-dien-1-yl acetate

Traditional Name

(1R,3Z,5R,7S,10Z,12S,13S,14S)-13-(acetyloxy)-3,6,6,10,14-pentamethyl-2-oxotricyclo[10.3.0.0^{5,7}]pentadeca-3,10-dien-1-yl acetate

CAS Registry Number

Not Available

SMILES

[H]\C1=C(\C(=O)[C@@]2(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@@]2([H])[C@]1([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H34O5/c1-13-8-9-18-19(23(18,6)7)11-14(2)22(27)24(29-17(5)26)12-15(3)21(20(24)10-13)28-16(4)25/h10-11,15,18-21H,8-9,12H2,1-7H3/b13-10-,14-11-/t15-,18-,19+,20-,21-,24+/m0/s1

InChI Key

NGGOVTJUPVNNNR-CTMUTXHCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Euphorbia micractina	JEOL database	Tian, Y., et al, J. Nat. Prod. 74, 1221 (2011)

Chemical Taxonomy

Classification

Not classified

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	4.41	ALOGPS
logP	4.13	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	111.56 m³·mol⁻¹	ChemAxon
Polarizability	44.74 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

Not Available

Chemspider ID

76962710

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

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METLIN ID

Not Available

PubChem Compound

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PDB ID

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ChEBI ID

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Good Scents ID

Not Available

References

General References

Tian, Y., et al. (2011). Tian, Y., et al, J. Nat. Prod. 74, 1221 (2011). J. Nat. Prod..

Showing NP-Card for (-)-(5E,12E,2S,3S,4S,9S,11S,15R)-3,15-diacetoxylathyra-5,12-dien-14-one (NP0035990)

MOL for NP0035990 ((-)-(5E,12E,2S,3S,4S,9S,11S,15R)-3,15-diacetoxylathyra-5,12-dien-14-one)

3D MOL for NP0035990 ((-)-(5E,12E,2S,3S,4S,9S,11S,15R)-3,15-diacetoxylathyra-5,12-dien-14-one)

3D SDF for NP0035990 ((-)-(5E,12E,2S,3S,4S,9S,11S,15R)-3,15-diacetoxylathyra-5,12-dien-14-one)

3D-SDF for NP0035990 ((-)-(5E,12E,2S,3S,4S,9S,11S,15R)-3,15-diacetoxylathyra-5,12-dien-14-one)

PDB for NP0035990 ((-)-(5E,12E,2S,3S,4S,9S,11S,15R)-3,15-diacetoxylathyra-5,12-dien-14-one)

3D PDB for NP0035990 ((-)-(5E,12E,2S,3S,4S,9S,11S,15R)-3,15-diacetoxylathyra-5,12-dien-14-one)

SMILES for NP0035990 ((-)-(5E,12E,2S,3S,4S,9S,11S,15R)-3,15-diacetoxylathyra-5,12-dien-14-one)

INCHI for NP0035990 ((-)-(5E,12E,2S,3S,4S,9S,11S,15R)-3,15-diacetoxylathyra-5,12-dien-14-one)

Structure for NP0035990 ((-)-(5E,12E,2S,3S,4S,9S,11S,15R)-3,15-diacetoxylathyra-5,12-dien-14-one)

3D Structure for NP0035990 ((-)-(5E,12E,2S,3S,4S,9S,11S,15R)-3,15-diacetoxylathyra-5,12-dien-14-one)