NP-MRD: Showing NP-Card for Euphylonane G (NP0332074)

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Record Information

Version

2.0

Created at

2023-11-02 00:00:38 UTC

Updated at

2024-09-03 04:17:52 UTC

NP-MRD ID

NP0332074

Natural Product DOI

https://doi.org/10.57994/1202

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Euphylonane G

Description

Euphylonane G belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane. Based on a literature review very few articles have been published on Euphylonane G.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 11022300002D          

 46 50  0  0  1  0            999 V2000
    3.8237   -0.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226   -0.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -1.3568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6051   -1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   -2.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -3.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914   -3.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596   -4.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991   -4.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885   -4.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211   -1.9066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3863   -2.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -1.0567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4493   -1.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378   -0.7935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6589   -1.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654   -1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -2.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897   -1.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   -0.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    0.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141   -0.4147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1861    0.3443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6950    1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593    0.0292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1496    0.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200    1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9807    2.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2907    3.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6203    2.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003    1.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -0.7944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0653   -1.4829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484   -0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952   -0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508    0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  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  1  0  0  0  0
  9 11  2  0  0  0  0
 12  6  1  0  0  0  0
 12 13  1  1  0  0  0
 14 12  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 27  1  0  0  0  0
 14 28  1  0  0  0  0
 28  2  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 34 41  2  0  0  0  0
 42 32  1  0  0  0  0
 42  3  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 32 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END


  Mrv2104 11022300002D          

 46 50  0  0  1  0            999 V2000
    3.8237   -0.2166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226   -0.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -1.3568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6051   -1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   -2.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -3.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8914   -3.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596   -4.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991   -4.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885   -4.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211   -1.9066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3863   -2.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187   -1.0567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4493   -1.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378   -0.7935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6589   -1.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865   -0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654   -1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -2.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108   -1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897   -1.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   -0.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    0.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689    0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141   -0.4147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1861    0.3443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6950    1.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593    0.0292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1496    0.6928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200    1.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9807    2.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2907    3.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6203    2.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003    1.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -0.7944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0653   -1.4829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484   -0.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952   -0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508    0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  3  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  1  0  0  0  0
  9 11  2  0  0  0  0
 12  6  1  0  0  0  0
 12 13  1  1  0  0  0
 14 12  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 27  1  0  0  0  0
 14 28  1  0  0  0  0
 28  2  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 34 41  2  0  0  0  0
 42 32  1  0  0  0  0
 42  3  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 32 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332074

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@]3([H])C=C(COC(C)=O)[C@@H](O)[C@]4(O)[C@@H](OC(=O)C(C)C(C)C)C(C)=C[C@]4([C@H](C)C[C@@]1(OC(=O)C1=CC=CC=C1)C2(C)C)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H44O9/c1-18(2)21(5)30(39)43-29-19(3)15-33-20(4)16-34(44-31(40)23-12-10-9-11-13-23)26(32(34,7)8)25(28(33)38)14-24(17-42-22(6)36)27(37)35(29,33)41/h9-15,18,20-21,25-27,29,37,41H,16-17H2,1-8H3/t20-,21?,25+,26-,27-,29+,33+,34+,35+/m1/s1

> <INCHI_KEY>
UMEABDUVKKGNCL-ILXSNTAKSA-N

> <FORMULA>
C35H44O9

> <MOLECULAR_WEIGHT>
608.728

> <EXACT_MASS>
608.298532997

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
65.90232257292318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,5S,6R,9S,10R,12S,14R)-7-[(acetyloxy)methyl]-4-[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-12-yl benzoate

> <JCHEM_LOGP>
4.563982547333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.029154120804293

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.13405588774427

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5646774026345907

> <JCHEM_POLAR_SURFACE_AREA>
136.43000000000004

> <JCHEM_REFRACTIVITY>
161.95399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,5S,6R,9S,10R,12S,14R)-7-[(acetyloxy)methyl]-4-[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-12-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-NOV-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-NOV-23         0                                  
HETATM    1  O   UNK     0       7.138  -0.404   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.202  -1.628   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.365  -2.533   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       8.596  -3.458   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0       6.710  -3.998   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.216  -4.475   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.970  -5.995   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.531  -6.542   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.285  -8.062   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.478  -9.035   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.845  -8.609   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.959  -3.559   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.588  -4.259   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.955  -1.973   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.705  -2.873   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.497  -1.481   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.230  -2.356   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.161  -1.696   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.429  -2.571   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.305  -4.106   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.820  -1.911   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.087  -2.786   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.944  -0.376   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.286  -0.161   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.554   0.058   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.347   1.014   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.049   0.468   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.066  -0.774   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.947   0.643   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.031   1.880   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.487   1.054   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.697   0.055   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.613   1.293   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.997   2.705   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.913   3.944   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.297   5.355   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.212   6.594   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.743   6.421   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.358   5.009   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.443   3.770   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.467   2.878   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.607  -1.483   0.000  0.00  0.00           C+0
HETATM   43  H   UNK     0       9.455  -2.768   0.000  0.00  0.00           H+0
HETATM   44  C   UNK     0       9.984  -0.792   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.191  -1.748   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.295   0.015   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4    5   42                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   28                                             
CONECT   15   14                                                            
CONECT   16   14   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18                                                            
CONECT   25   16   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   14    2   29                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   42   44                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   34                                                            
CONECT   42   32    3   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   32   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₄O₉

Average Mass

608.7280 Da

Monoisotopic Mass

608.29853 Da

IUPAC Name

(1S,4S,5S,6R,9S,10R,12S,14R)-7-[(acetyloxy)methyl]-4-[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-12-yl benzoate

Traditional Name

(1S,4S,5S,6R,9S,10R,12S,14R)-7-[(acetyloxy)methyl]-4-[(2,3-dimethylbutanoyl)oxy]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-12-yl benzoate

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@]3([H])C=C(COC(C)=O)[C@@H](O)[C@]4(O)[C@@H](OC(=O)C(C)C(C)C)C(C)=C[C@]4([C@H](C)C[C@@]1(OC(=O)C1=CC=CC=C1)C2(C)C)C3=O

InChI Identifier

InChI=1S/C35H44O9/c1-18(2)21(5)30(39)43-29-19(3)15-33-20(4)16-34(44-31(40)23-12-10-9-11-13-23)26(32(34,7)8)25(28(33)38)14-24(17-42-22(6)36)27(37)35(29,33)41/h9-15,18,20-21,25-27,29,37,41H,16-17H2,1-8H3/t20-,21?,25+,26-,27-,29+,33+,34+,35+/m1/s1

InChI Key

UMEABDUVKKGNCL-ILXSNTAKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Tigliane and ingenane diterpenoids

Alternative Parents

Substituents

Ingenane diterpenoid
Fatty alcohol ester
Benzoate ester
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Benzoyl
Fatty acid ester
Fatty acyl
Benzenoid
Beta-hydroxy ketone
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.56	ChemAxon
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.43 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	161.95 m³·mol⁻¹	ChemAxon
Polarizability	65.9 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

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

Showing NP-Card for Euphylonane G (NP0332074)

MOL for NP0332074 (Euphylonane G)

3D MOL for NP0332074 (Euphylonane G)

3D SDF for NP0332074 (Euphylonane G)

3D-SDF for NP0332074 (Euphylonane G)

PDB for NP0332074 (Euphylonane G)

3D PDB for NP0332074 (Euphylonane G)

SMILES for NP0332074 (Euphylonane G)

INCHI for NP0332074 (Euphylonane G)

Structure for NP0332074 (Euphylonane G)

3D Structure for NP0332074 (Euphylonane G)