NP-MRD: Showing NP-Card for 1beta,10beta-epoxy-6beta-isobutyryloxy-9-oxo-furanoeremophilane (NP0035079)

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Record Information

Version

2.0

Created at

2021-06-20 18:37:33 UTC

Updated at

2024-09-12 21:00:56 UTC

NP-MRD ID

NP0035079

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1beta,10beta-epoxy-6beta-isobutyryloxy-9-oxo-furanoeremophilane

Provided By

JEOL Database JEOL Logo

Description

1beta,10beta-epoxy-6beta-isobutyryloxy-9-oxo-furanoeremophilane is found in Ligularia cyathiceps, Ligularia fischeri and Pittocaulon praecox. 1beta,10beta-epoxy-6beta-isobutyryloxy-9-oxo-furanoeremophilane was first documented in 2010 (PMID: 20104879). Based on a literature review very few articles have been published on 1beta,10beta-epoxy-6beta-isobutyryloxy-9-oxo-furanoeremophilane.

Structure

MOL SDF PDB SMILES InChI

NP0035079
  Mrv2104 05272323333D          

 48 51  0  0  0  0            999 V2000
   -1.1984    3.6417    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    3.2711    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    4.1176    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819    3.4552    0.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    2.1640    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    1.9871    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    0.6562   -0.1109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0436    0.4950    0.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401    0.2378   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    0.1290   -1.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589    0.0828    0.7071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3650   -1.3102    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6391    0.3402   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -0.5445    0.2710 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1963   -0.7226    1.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655   -1.8661   -0.4222 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1046   -3.1837    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035   -1.8894   -1.9255 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5020   -1.8963   -2.1986 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2254   -0.8499   -1.4219 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5639   -1.2618   -0.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288   -0.1712   -0.1914 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2178    1.1754    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    1.3582    0.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253    3.2042    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685    3.2843   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    4.7279    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748    5.1727    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    0.6783   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983    0.8399    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -1.4795    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309   -1.4430    1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3978   -2.0870    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180    1.3336   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7706   -0.3942   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5159    0.2887    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232    0.2133    2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -1.0763    2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -1.4403    2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -1.8761   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509   -4.0415   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693   -3.2854    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889   -3.2743    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -1.0224   -2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -2.7695   -2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264   -2.8827   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -1.7285   -3.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -0.3577   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  6  2  1  0  0  0  0
 22 14  1  0  0  0  0
 23  5  1  0  0  0  0
 22 20  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  3 28  1  0  0  0  0
  7 29  1  6  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  6  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  6  0  0  0
M  END

NP0035079
  Mrv2104 05272323333D          

 48 51  0  0  0  0            999 V2000
   -1.1984    3.6417    0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    3.2711    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    4.1176    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819    3.4552    0.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    2.1640    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    1.9871    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2098    0.6562   -0.1109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0436    0.4950    0.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401    0.2378   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1391    0.1290   -1.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589    0.0828    0.7071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3650   -1.3102    1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6391    0.3402   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1883   -0.5445    0.2710 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1963   -0.7226    1.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655   -1.8661   -0.4222 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1046   -3.1837    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035   -1.8894   -1.9255 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5020   -1.8963   -2.1986 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2254   -0.8499   -1.4219 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5639   -1.2618   -0.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288   -0.1712   -0.1914 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2178    1.1754    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    1.3582    0.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253    3.2042    1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685    3.2843   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    4.7279    0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748    5.1727    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717    0.6783   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983    0.8399    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4612   -1.4795    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309   -1.4430    1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3978   -2.0870    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180    1.3336   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7706   -0.3942   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5159    0.2887    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232    0.2133    2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275   -1.0763    2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612   -1.4403    2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -1.8761   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7509   -4.0415   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693   -3.2854    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889   -3.2743    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -1.0224   -2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -2.7695   -2.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264   -2.8827   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646   -1.7285   -3.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052   -0.3577   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  6  2  1  0  0  0  0
 22 14  1  0  0  0  0
 23  5  1  0  0  0  0
 22 20  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  3 28  1  0  0  0  0
  7 29  1  6  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  6  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0035079

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(C2=C(O1)C(=O)[C@]13O[C@@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]3(C([H])([H])[H])[C@@]2([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1/C19H24O5/c1-9(2)17(21)23-16-13-10(3)8-22-14(13)15(20)19-12(24-19)7-6-11(4)18(16,19)5/h8-9,11-12,16H,6-7H2,1-5H3/t11-,12+,16+,18-,19-/s2

> <INCHI_KEY>
WNPQEVZAOIQRLM-RUPYWMLTNA-N

> <FORMULA>
C19H24O5

> <MOLECULAR_WEIGHT>
332.396

> <EXACT_MASS>
332.162373873

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.25107553803545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,8R,9R,10R,13S)-6,9,10-trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.0^{1,13}.0^{3,7}]tetradeca-3(7),5-dien-8-yl 2-methylpropanoate

> <JCHEM_LOGP>
3.6463944909999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9457900245156803

> <JCHEM_POLAR_SURFACE_AREA>
69.03999999999999

> <JCHEM_REFRACTIVITY>
86.27119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8R,9R,10R,13S)-6,9,10-trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.0^{1,13}.0^{3,7}]tetradeca-3(7),5-dien-8-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: NP0035079                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -1.198   3.642   0.420  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.237   3.271   0.453  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.300   4.118   0.707  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.482   3.455   0.639  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.188   2.164   0.341  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.823   1.987   0.230  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.210   0.656  -0.111  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.044   0.495   0.581  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.140   0.238  -0.183  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.139   0.129  -1.400  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.359   0.083   0.707  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.365  -1.310   1.325  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.639   0.340  -0.082  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.188  -0.545   0.271  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.196  -0.723   1.814  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.666  -1.866  -0.422  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.105  -3.184   0.241  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.004  -1.889  -1.926  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.502  -1.896  -2.199  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.225  -0.850  -1.422  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.564  -1.262  -0.090  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.629  -0.171  -0.191  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.218   1.175   0.180  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.426   1.358   0.269  0.00  0.00           O+0
HETATM   25  H   UNK     0      -1.725   3.204   1.274  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.669   3.284  -0.501  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.329   4.728   0.463  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.375   5.173   0.934  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.072   0.678  -1.198  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.298   0.840   1.499  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.461  -1.480   1.920  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.231  -1.443   1.982  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.398  -2.087   0.553  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.618   1.334  -0.544  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.771  -0.394  -0.885  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.516   0.289   0.572  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.423   0.213   2.335  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.228  -1.076   2.183  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.961  -1.440   2.131  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.429  -1.876  -0.347  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.751  -4.042  -0.343  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.669  -3.285   1.240  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.189  -3.274   0.335  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.554  -1.022  -2.422  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.550  -2.769  -2.398  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.926  -2.883  -1.977  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.665  -1.728  -3.270  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.005  -0.358  -1.990  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3    6                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7    2                                                  
CONECT    7    6    8   14   29                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   30                                             
CONECT   12   11   31   32   33                                             
CONECT   13   11   34   35   36                                             
CONECT   14    7   15   16   22                                             
CONECT   15   14   37   38   39                                             
CONECT   16   14   17   18   40                                             
CONECT   17   16   41   42   43                                             
CONECT   18   16   19   44   45                                             
CONECT   19   18   20   46   47                                             
CONECT   20   19   21   22   48                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   14   20                                             
CONECT   23   22   24    5                                                  
CONECT   24   23                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    7                                                            
CONECT   30   11                                                            
CONECT   31   12                                                            
CONECT   32   12                                                            
CONECT   33   12                                                            
CONECT   34   13                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   15                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Value	Source
1b,10b-Epoxy-6b-isobutyryloxy-9-oxo-furanoeremophilane	Generator
1Β,10β-epoxy-6β-isobutyryloxy-9-oxo-furanoeremophilane	Generator

Chemical Formula

C₁₉H₂₄O₅

Average Mass

332.3960 Da

Monoisotopic Mass

332.16237 Da

IUPAC Name

(1R,8R,9R,10R,13S)-6,9,10-trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.0^{1,13}.0^{3,7}]tetradeca-3(7),5-dien-8-yl 2-methylpropanoate

Traditional Name

(1R,8R,9R,10R,13S)-6,9,10-trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.0^{1,13}.0^{3,7}]tetradeca-3(7),5-dien-8-yl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

[H]C1=C(C2=C(O1)C(=O)[C@]13O[C@@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]3(C([H])([H])[H])[C@@]2([H])OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1/C19H24O5/c1-9(2)17(21)23-16-13-10(3)8-22-14(13)15(20)19-12(24-19)7-6-11(4)18(16,19)5/h8-9,11-12,16H,6-7H2,1-5H3/t11-,12+,16+,18-,19-/s2

InChI Key

WNPQEVZAOIQRLM-RUPYWMLTNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ligularia cyathiceps	LOTUS Database	35616633
Ligularia fischeri	JEOL database	Zhang, W. -J., et al, J. Nat. Prod. 73, 143 (2010)
Pittocaulon praecox	LOTUS Database	35616633

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	3.65	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.04 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	86.27 m³·mol⁻¹	ChemAxon
Polarizability	35.25 Å³	ChemAxon
Number of Rings	4	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang WJ, Li XH, Shi YP: A pair of epimeric spirosesquiterpenes from the roots of Ligularia fischeri. J Nat Prod. 2010 Feb 26;73(2):143-6. doi: 10.1021/np900492b. [PubMed:20104879 ]
Zhang, W. -J., et al. (2010). Zhang, W. -J., et al, J. Nat. Prod. 73, 143 (2010). J. Nat. Prod..

Showing NP-Card for 1beta,10beta-epoxy-6beta-isobutyryloxy-9-oxo-furanoeremophilane (NP0035079)

MOL for NP0035079 (1beta,10beta-epoxy-6beta-isobutyryloxy-9-oxo-furanoeremophilane)

3D MOL for NP0035079 (1beta,10beta-epoxy-6beta-isobutyryloxy-9-oxo-furanoeremophilane)

3D SDF for NP0035079 (1beta,10beta-epoxy-6beta-isobutyryloxy-9-oxo-furanoeremophilane)

3D-SDF for NP0035079 (1beta,10beta-epoxy-6beta-isobutyryloxy-9-oxo-furanoeremophilane)

PDB for NP0035079 (1beta,10beta-epoxy-6beta-isobutyryloxy-9-oxo-furanoeremophilane)

3D PDB for NP0035079 (1beta,10beta-epoxy-6beta-isobutyryloxy-9-oxo-furanoeremophilane)

SMILES for NP0035079 (1beta,10beta-epoxy-6beta-isobutyryloxy-9-oxo-furanoeremophilane)

INCHI for NP0035079 (1beta,10beta-epoxy-6beta-isobutyryloxy-9-oxo-furanoeremophilane)

Structure for NP0035079 (1beta,10beta-epoxy-6beta-isobutyryloxy-9-oxo-furanoeremophilane)

3D Structure for NP0035079 (1beta,10beta-epoxy-6beta-isobutyryloxy-9-oxo-furanoeremophilane)