NP-MRD: Showing NP-Card for methyl 2-[(1r,2s)-2-[(1s,5r,6r,7r,7as)-6,7-bis(acetyloxy)-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1h-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate (NP0238057)

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Record Information

Version

2.0

Created at

2022-09-06 21:22:30 UTC

Updated at

2022-09-06 21:22:31 UTC

NP-MRD ID

NP0238057

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[(1r,2s)-2-[(1s,5r,6r,7r,7as)-6,7-bis(acetyloxy)-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1h-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate

Description

11Beta,12alpha-Diacetoxy-3-oxo-8-demethyl-6,7-secomeliacane-1,7,14-triene-6-carboxylic acid methyl ester belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. methyl 2-[(1r,2s)-2-[(1s,5r,6r,7r,7as)-6,7-bis(acetyloxy)-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1h-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate is found in Turraea heterophylla. Based on a literature review very few articles have been published on 11beta,12alpha-Diacetoxy-3-oxo-8-demethyl-6,7-secomeliacane-1,7,14-triene-6-carboxylic acid methyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062223222D          

 39 42  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    2.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0862    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4256    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -1.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7077   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -2.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -0.5558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4862    0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808   -0.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    0.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
  6 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  1  0  0  0
 25 27  1  1  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
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    4.9506   -1.7970    1.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798   -0.8402    0.3219 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3027   -1.2716   -0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    0.5932    0.1723 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8244    1.3702    0.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586    2.2231    1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5252    0.5738   -0.5995 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.5432    1.5041   -2.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9769    0.9833   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439   -0.5585   -2.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480   -0.2672   -0.8643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9224   -1.4861   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -1.5953    1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842   -0.7712    1.6592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480   -2.8312    1.7649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5159   -3.0334    2.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861   -2.1522   -2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036   -3.3554   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2425    0.0468    4.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430   -2.5858    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0377    0.7414    1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8456    3.0905   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1393   -0.1544    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7097    3.5043   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5973    1.5336    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5336    0.0456   -2.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3537   -0.7359   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39 38  1  0
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 31 33  1  0
 31 29  1  0
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 13 49  1  0
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 13 51  1  0
  6 45  1  1
  5 43  1  0
  5 44  1  0
  4 42  1  0
  1 40  1  0
  1 41  1  0
 11 48  1  0
  9 47  1  0
  8 46  1  0
M  END


  Mrv1652309062223222D          

 39 42  0  0  1  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7846    1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8242    2.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7077   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899   -2.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -0.5558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4862    0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808   -0.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    0.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414    0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
  6 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  1  0  0  0
 25 27  1  1  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0238057

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@@H](CC=C2C1=C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O8/c1-17-21-9-10-22(20-12-14-37-16-20)31(21,7)28(39-19(3)33)27(38-18(2)32)26(17)30(6)13-11-24(34)29(4,5)23(30)15-25(35)36-8/h9,11-14,16,22-23,26-28H,1,10,15H2,2-8H3/t22-,23-,26+,27+,28-,30-,31+/m0/s1

> <INCHI_KEY>
NCVYEYGQXPQYTC-SHOZUGBMSA-N

> <FORMULA>
C31H38O8

> <MOLECULAR_WEIGHT>
538.637

> <EXACT_MASS>
538.256668184

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.929049935867965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1R,2S)-2-[(1R,5R,6R,7R,7aS)-6,7-bis(acetyloxy)-1-(furan-3-yl)-7a-methyl-4-methylidene-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate

> <JCHEM_LOGP>
3.9351728020000007

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8749673340492223

> <JCHEM_POLAR_SURFACE_AREA>
109.11

> <JCHEM_REFRACTIVITY>
143.98160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1R,2S)-2-[(1R,5R,6R,7R,7aS)-6,7-bis(acetyloxy)-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.465   2.016   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.941   3.481   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.035   4.726   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.941   5.972   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.405   5.496   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.405   3.956   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.161   3.072   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.528   0.677   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.011  -1.950   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.538  -3.397   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.054  -3.664   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.581  -5.111   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.044  -2.485   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.034  -3.664   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.378  -1.715   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.518  -1.037   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.508   0.142   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.024  -0.125   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.551  -1.572   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.014   1.055   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.531   0.787   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7                                                       
CONECT   12    6    3   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19    2   25                                                  
CONECT   25   24   26   27   34                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   25   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Value	Source
11b,12a-Diacetoxy-3-oxo-8-demethyl-6,7-secomeliacane-1,7,14-triene-6-carboxylate methyl ester	Generator
11b,12a-Diacetoxy-3-oxo-8-demethyl-6,7-secomeliacane-1,7,14-triene-6-carboxylic acid methyl ester	Generator
11beta,12alpha-Diacetoxy-3-oxo-8-demethyl-6,7-secomeliacane-1,7,14-triene-6-carboxylate methyl ester	Generator
11Β,12α-diacetoxy-3-oxo-8-demethyl-6,7-secomeliacane-1,7,14-triene-6-carboxylate methyl ester	Generator
11Β,12α-diacetoxy-3-oxo-8-demethyl-6,7-secomeliacane-1,7,14-triene-6-carboxylic acid methyl ester	Generator

Chemical Formula

C₃₁H₃₈O₈

Average Mass

538.6370 Da

Monoisotopic Mass

538.25667 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@@H](CC=C2C1=C)C1=COC=C1

InChI Identifier

InChI=1S/C31H38O8/c1-17-21-9-10-22(20-12-14-37-16-20)31(21,7)28(39-19(3)33)27(38-18(2)32)26(17)30(6)13-11-24(34)29(4,5)23(30)15-25(35)36-8/h9,11-14,16,22-23,26-28H,1,10,15H2,2-8H3/t22-,23-,26+,27+,28-,30-,31+/m0/s1

InChI Key

NCVYEYGQXPQYTC-SHOZUGBMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Turraea heterophylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Cyclohexenone
Furan
Methyl ester
Heteroaromatic compound
Carboxylic acid ester
Ketone
Cyclic ketone
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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

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

10191018

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21579217

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[(1r,2s)-2-[(1s,5r,6r,7r,7as)-6,7-bis(acetyloxy)-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1h-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate (NP0238057)

MOL for NP0238057 (methyl 2-[(1r,2s)-2-[(1s,5r,6r,7r,7as)-6,7-bis(acetyloxy)-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1h-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate)

3D MOL for NP0238057 (methyl 2-[(1r,2s)-2-[(1s,5r,6r,7r,7as)-6,7-bis(acetyloxy)-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1h-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate)

3D SDF for NP0238057 (methyl 2-[(1r,2s)-2-[(1s,5r,6r,7r,7as)-6,7-bis(acetyloxy)-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1h-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate)

3D-SDF for NP0238057 (methyl 2-[(1r,2s)-2-[(1s,5r,6r,7r,7as)-6,7-bis(acetyloxy)-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1h-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate)

PDB for NP0238057 (methyl 2-[(1r,2s)-2-[(1s,5r,6r,7r,7as)-6,7-bis(acetyloxy)-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1h-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate)

3D PDB for NP0238057 (methyl 2-[(1r,2s)-2-[(1s,5r,6r,7r,7as)-6,7-bis(acetyloxy)-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1h-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate)

SMILES for NP0238057 (methyl 2-[(1r,2s)-2-[(1s,5r,6r,7r,7as)-6,7-bis(acetyloxy)-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1h-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate)

INCHI for NP0238057 (methyl 2-[(1r,2s)-2-[(1s,5r,6r,7r,7as)-6,7-bis(acetyloxy)-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1h-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate)

Structure for NP0238057 (methyl 2-[(1r,2s)-2-[(1s,5r,6r,7r,7as)-6,7-bis(acetyloxy)-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1h-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate)

3D Structure for NP0238057 (methyl 2-[(1r,2s)-2-[(1s,5r,6r,7r,7as)-6,7-bis(acetyloxy)-1-(furan-3-yl)-7a-methyl-4-methylidene-2,5,6,7-tetrahydro-1h-inden-5-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate)