NP-MRD: Showing NP-Card for demethylincisterol A1 (NP0028006)

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Record Information

Version

2.0

Created at

2021-06-19 20:00:45 UTC

Updated at

2021-06-29 23:54:31 UTC

NP-MRD ID

NP0028006

Secondary Accession Numbers

None

Natural Product Identification

Common Name

demethylincisterol A1

Provided By

JEOL Database JEOL Logo

Description

demethylincisterol A1 is found in Homaxinella sp. demethylincisterol A1 was first documented in 2005 (Mansoor, T. A., et al.). Based on a literature review very few articles have been published on (3aS,5aR,6R,8aR)-3a-hydroxy-5a-methyl-6-[(2R,3E)-6-methylhept-3-en-2-yl]-2H,3aH,4H,5H,5aH,6H,7H,8H,8aH-indeno[5,4-b]furan-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122003D          

 53 55  0  0  0  0            999 V2000
   -3.2319    4.2369   -1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525    4.0785   -0.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2800    3.4949    1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192122003D          

 53 55  0  0  0  0            999 V2000
   -3.2319    4.2369   -1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1450   -1.5547    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715   -1.0796    2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236   -3.0900   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -2.3338    3.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692   -0.4730    3.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513   -0.2645    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300    0.4707    3.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685    1.5676    2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    1.8703   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    0.9656   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    0.1686   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0  0  0  0
 17 15  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  2  0  0  0  0
 22 21  1  0  0  0  0
  9  7  1  0  0  0  0
 12 11  1  0  0  0  0
 22 23  1  6  0  0  0
 11 10  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 18 19  1  1  0  0  0
  9 22  1  0  0  0  0
  7  6  1  0  0  0  0
 13 18  1  0  0  0  0
  6  5  2  0  0  0  0
 22 12  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
 20 18  1  0  0  0  0
  2  1  1  0  0  0  0
 20 21  1  0  0  0  0
 15 16  2  0  0  0  0
 13 12  1  0  0  0  0
  2  3  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 12 44  1  1  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
  9 39  1  1  0  0  0
 14 45  1  0  0  0  0
  7 35  1  6  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
 19 46  1  0  0  0  0
  6 34  1  0  0  0  0
  5 33  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  2 27  1  1  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028006

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12OC(=O)C([H])=C1[C@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(\[H])=C(/[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-13(2)6-5-7-14(3)15-8-9-16-17-12-18(21)23-20(17,22)11-10-19(15,16)4/h5,7,12-16,22H,6,8-11H2,1-4H3/b7-5+/t14-,15-,16+,19-,20+/m1/s1

> <INCHI_KEY>
AQPJSQVQFSPDJH-JNIYJWGKSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.457

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.1488470643979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,5aR,6R,8aR)-3a-hydroxy-5a-methyl-6-[(2R,3E)-6-methylhept-3-en-2-yl]-2H,3aH,4H,5H,5aH,6H,7H,8H,8aH-indeno[5,4-b]furan-2-one

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.858438567000001

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.314330010178328

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.270630551524773

> <JCHEM_PKA_STRONGEST_BASIC>
-4.430026079942217

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
92.98719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,5aR,6R,8aR)-3a-hydroxy-5a-methyl-6-[(2R,3E)-6-methylhept-3-en-2-yl]-4H,5H,6H,7H,8H,8aH-indeno[5,4-b]furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   -3.2319    4.2369   -1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525    4.0785   -0.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6598    2.6054   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283    4.7268    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    4.1230    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800    3.4949    1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    2.8933    0.9840 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0721    3.6562    1.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    1.3698    1.2704 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0591    0.6240    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -0.7868    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521   -0.8917    1.1011 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8187   -1.9150    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.8343    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485   -3.4337    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120   -4.3098   -0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316   -2.8360    1.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716   -1.9049    2.0100 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3011   -2.3690    3.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -0.5002    2.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    0.5956    2.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710    0.5371    1.1179 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1081    0.8997   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    3.6670   -2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785    5.2888   -2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060    3.8794   -2.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803    4.6101   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155    2.4832    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025    1.9918   -0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429    2.2074   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637    5.7924    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108    4.6877    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187    4.2292   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    3.3985    2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    3.0552   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363    3.3927    2.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    4.7400    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091    3.4522    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    1.2333    2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275    0.5704    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654    1.1344   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733   -0.8868   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -1.5547    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715   -1.0796    2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236   -3.0900   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -2.3338    3.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692   -0.4730    3.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513   -0.2645    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300    0.4707    3.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685    1.5676    2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    1.8703   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    0.9656   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    0.1686   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 15  1  0
 15 14  1  0
 14 13  2  0
 22 21  1  0
  9  7  1  0
 12 11  1  0
 22 23  1  6
 11 10  1  0
  7  8  1  0
 10  9  1  0
 18 19  1  1
  9 22  1  0
  7  6  1  0
 13 18  1  0
  6  5  2  0
 22 12  1  0
  5  4  1  0
  4  2  1  0
 20 18  1  0
  2  1  1  0
 20 21  1  0
 15 16  2  0
 13 12  1  0
  2  3  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 12 44  1  1
 11 42  1  0
 11 43  1  0
 10 40  1  0
 10 41  1  0
  9 39  1  1
 14 45  1  0
  7 35  1  6
 23 51  1  0
 23 52  1  0
 23 53  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
 19 46  1  0
  6 34  1  0
  5 33  1  0
  4 31  1  0
  4 32  1  0
  2 27  1  1
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.232   4.237  -1.942  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.453   4.079  -0.437  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.660   2.605  -0.080  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.328   4.727   0.396  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.964   4.123   0.203  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.280   3.495   1.174  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.099   2.893   0.984  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.072   3.656   1.884  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.063   1.370   1.270  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.059   0.624   0.334  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.619  -0.787   0.094  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.752  -0.892   1.101  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.819  -1.915   0.967  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.068  -2.834   0.042  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.348  -3.434   0.421  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.912  -4.310  -0.210  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.832  -2.836   1.547  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.872  -1.905   2.010  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.301  -2.369   3.220  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.462  -0.500   2.202  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.371   0.596   2.304  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.371   0.537   1.118  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.108   0.900  -0.198  0.00  0.00           C+0
HETATM   24  H   UNK     0      -2.364   3.667  -2.290  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.079   5.289  -2.205  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.106   3.879  -2.497  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.380   4.610  -0.186  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.816   2.483   0.997  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.803   1.992  -0.374  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.543   2.207  -0.592  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.264   5.792   0.141  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.611   4.688   1.456  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.519   4.229  -0.784  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.723   3.398   2.164  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.413   3.055  -0.055  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.936   3.393   2.939  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.934   4.740   1.790  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.109   3.452   1.607  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.701   1.233   2.302  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.928   0.570   0.808  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.065   1.134  -0.628  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.973  -0.887  -0.938  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.145  -1.555   0.254  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.272  -1.080   2.075  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.524  -3.090  -0.848  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.014  -2.334   3.878  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.069  -0.473   3.116  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.151  -0.265   1.382  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.830   0.471   3.251  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.869   1.568   2.356  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.608   1.870  -0.110  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.429   0.966  -1.054  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.878   0.169  -0.463  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    4    1    3   27                                             
CONECT    3    2   28   29   30                                             
CONECT    4    5    2   31   32                                             
CONECT    5    6    4   33                                                  
CONECT    6    7    5   34                                                  
CONECT    7    9    8    6   35                                             
CONECT    8    7   36   37   38                                             
CONECT    9    7   10   22   39                                             
CONECT   10   11    9   40   41                                             
CONECT   11   12   10   42   43                                             
CONECT   12   11   22   13   44                                             
CONECT   13   14   18   12                                                  
CONECT   14   15   13   45                                                  
CONECT   15   17   14   16                                                  
CONECT   16   15                                                            
CONECT   17   18   15                                                       
CONECT   18   17   19   13   20                                             
CONECT   19   18   46                                                       
CONECT   20   18   21   47   48                                             
CONECT   21   22   20   49   50                                             
CONECT   22   21   23    9   12                                             
CONECT   23   22   51   52   53                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   14                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
CONECT   53   23                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

RDKit          3D

53 55  0  0  0  0  0  0  0  0999 V2000
   -3.2319    4.2369   -1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525    4.0785   -0.4368 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6598    2.6054   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3283    4.7268    0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9637    4.1230    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800    3.4949    1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994    2.8933    0.9840 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0721    3.6562    1.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    1.3698    1.2704 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0591    0.6240    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -0.7868    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521   -0.8917    1.1011 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8187   -1.9150    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.8343    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485   -3.4337    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9120   -4.3098   -0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316   -2.8360    1.5467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716   -1.9049    2.0100 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3011   -2.3690    3.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -0.5002    2.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    0.5956    2.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710    0.5371    1.1179 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1081    0.8997   -0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    3.6670   -2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785    5.2888   -2.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060    3.8794   -2.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803    4.6101   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155    2.4832    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025    1.9918   -0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5429    2.2074   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2637    5.7924    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108    4.6877    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187    4.2292   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7225    3.3985    2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9363    3.3927    2.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9342    4.7400    1.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091    3.4522    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7014    1.2333    2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275    0.5704    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654    1.1344   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733   -0.8868   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -1.5547    0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715   -1.0796    2.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236   -3.0900   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -2.3338    3.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692   -0.4730    3.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513   -0.2645    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300    0.4707    3.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685    1.5676    2.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    1.8703   -0.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    0.9656   -1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    0.1686   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  7  1  0
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  7  8  1  0
 10  9  1  0
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  9 22  1  0
  7  6  1  0
 13 18  1  0
  6  5  2  0
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  5  4  1  0
  4  2  1  0
 20 18  1  0
  2  1  1  0
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 15 16  2  0
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  2  3  1  0
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 20 48  1  0
 21 49  1  0
 21 50  1  0
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 11 42  1  0
 11 43  1  0
 10 40  1  0
 10 41  1  0
  9 39  1  1
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  7 35  1  6
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 23 52  1  0
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  8 36  1  0
  8 37  1  0
  8 38  1  0
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  6 34  1  0
  5 33  1  0
  4 31  1  0
  4 32  1  0
  2 27  1  1
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₃

Average Mass

318.4570 Da

Monoisotopic Mass

318.21949 Da

IUPAC Name

(3aS,5aR,6R,8aR)-3a-hydroxy-5a-methyl-6-[(2R,3E)-6-methylhept-3-en-2-yl]-2H,3aH,4H,5H,5aH,6H,7H,8H,8aH-indeno[5,4-b]furan-2-one

Traditional Name

(3aS,5aR,6R,8aR)-3a-hydroxy-5a-methyl-6-[(2R,3E)-6-methylhept-3-en-2-yl]-4H,5H,6H,7H,8H,8aH-indeno[5,4-b]furan-2-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12OC(=O)C([H])=C1[C@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(\[H])=C(/[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C20H30O3/c1-13(2)6-5-7-14(3)15-8-9-16-17-12-18(21)23-20(17,22)11-10-19(15,16)4/h5,7,12-16,22H,6,8-11H2,1-4H3/b7-5+/t14-,15-,16+,19-,20+/m1/s1

InChI Key

AQPJSQVQFSPDJH-JNIYJWGKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Homaxinella sp.	JEOL database	Mansoor, T. A., et al, J. Nat. Prod. 68, 331 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
2-furanone
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Hemiacetal
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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
logP	4.74	ALOGPS
logP	4.86	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.27	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.99 m³·mol⁻¹	ChemAxon
Polarizability	37.15 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9407438

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11232390

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mansoor, T. A., et al. (2005). Mansoor, T. A., et al, J. Nat. Prod. 68, 331 (2005). J. Nat. Prod..

Showing NP-Card for demethylincisterol A1 (NP0028006)

MOL for NP0028006 (demethylincisterol A1)

3D MOL for NP0028006 (demethylincisterol A1)

3D SDF for NP0028006 (demethylincisterol A1)

3D-SDF for NP0028006 (demethylincisterol A1)

PDB for NP0028006 (demethylincisterol A1)

3D PDB for NP0028006 (demethylincisterol A1)

SMILES for NP0028006 (demethylincisterol A1)

INCHI for NP0028006 (demethylincisterol A1)

Structure for NP0028006 (demethylincisterol A1)

3D Structure for NP0028006 (demethylincisterol A1)