NP-MRD: Showing NP-Card for Sporulositol 2a (NP0043984)

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Record Information

Version

1.0

Created at

2021-06-22 17:44:02 UTC

Updated at

2021-06-22 17:44:03 UTC

NP-MRD ID

NP0043984

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sporulositol 2a

Description

Sporulositol 2a is found in Paraconiothyrium sporulosum. It was first documented in 2019 (PMID: 31083454).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

NP0043984
     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    3.6423   -2.7342    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -1.8863    0.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659   -0.7959   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    0.1386   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    1.3727    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057    1.7653    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    2.3895    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170    2.0151   -0.1612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5936    2.7916    0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541    0.5641    0.2613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2953    0.1845    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040    1.1881   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    0.1301    1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155   -1.1599   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248   -2.1888   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305   -1.7467    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -0.3568   -0.4203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0242   -0.3532   -1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672   -2.1699    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403   -3.1342   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372   -3.5549    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623   -1.1483   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191   -0.2844   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126    2.8060    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    1.1560    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034    1.7210   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329    3.3991    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    2.4916    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    2.1489   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051    3.7460    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830    0.5467    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936    1.8737    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    0.6596   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221    1.7258   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192    1.0335    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217   -0.7424    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463    0.0223    2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   -1.0051   -1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5288   -1.5209   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -2.7953    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205   -2.9558   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -1.6707    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -2.4870   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    0.4324   -2.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -1.3600   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9773   -0.2515   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17  4  1  0
 17 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  6 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  6
  9 30  1  0
 10 31  1  1
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
M  END


  Mrv1652306222119442D          

 19 20  0  0  1  0            999 V2000
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -1.4289    0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043984

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@@H](O)CC(C)=C(COC)[C@@]1(C)CCCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O2/c1-11-9-13(17)14-15(2,3)7-6-8-16(14,4)12(11)10-18-5/h13-14,17H,6-10H2,1-5H3/t13-,14-,16+/m0/s1

> <INCHI_KEY>
CXAGZCGKJCZWFW-OFQRWUPVSA-N

> <FORMULA>
C16H28O2

> <MOLECULAR_WEIGHT>
252.398

> <EXACT_MASS>
252.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
30.45139919396224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4aS,8aS)-4-(methoxymethyl)-3,4a,8,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-ol

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.7323663829999996

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44328301329421704

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
75.4008

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,8aS)-4-(methoxymethyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

NP0043984
     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    3.6423   -2.7342    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -1.8863    0.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659   -0.7959   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    0.1386   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    1.3727    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057    1.7653    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    2.3895    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170    2.0151   -0.1612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5936    2.7916    0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541    0.5641    0.2613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2953    0.1845    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040    1.1881   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    0.1301    1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155   -1.1599   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248   -2.1888   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305   -1.7467    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -0.3568   -0.4203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0242   -0.3532   -1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672   -2.1699    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403   -3.1342   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372   -3.5549    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623   -1.1483   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191   -0.2844   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126    2.8060    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    1.1560    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034    1.7210   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329    3.3991    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    2.4916    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    2.1489   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051    3.7460    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830    0.5467    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936    1.8737    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    0.6596   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221    1.7258   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192    1.0335    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217   -0.7424    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463    0.0223    2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   -1.0051   -1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5288   -1.5209   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -2.7953    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205   -2.9558   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -1.6707    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -2.4870   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    0.4324   -2.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -1.3600   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9773   -0.2515   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17  4  1  0
 17 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  6 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  6
  9 30  1  0
 10 31  1  1
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12   17                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    8    2   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    2   18   19                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

COMPND    NP0043984
HETATM    1  C1  UNL     1       3.642  -2.734   0.474  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.564  -1.886   0.598  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.666  -0.796  -0.237  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.482   0.139  -0.103  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.761   1.373   0.283  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.206   1.765   0.557  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.700   2.390   0.463  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.617   2.015  -0.161  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.594   2.792   0.455  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.854   0.564   0.261  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.295   0.185   0.149  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.104   1.188  -0.652  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.957   0.130   1.534  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.515  -1.160  -0.489  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.525  -2.189  -0.123  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.130  -1.747   0.137  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.116  -0.357  -0.420  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.024  -0.353  -1.925  1.00  0.00           C  
HETATM   19  H1  UNL     1       4.567  -2.170   0.734  1.00  0.00           H  
HETATM   20  H2  UNL     1       3.740  -3.134  -0.547  1.00  0.00           H  
HETATM   21  H3  UNL     1       3.537  -3.555   1.214  1.00  0.00           H  
HETATM   22  H4  UNL     1       2.662  -1.148  -1.291  1.00  0.00           H  
HETATM   23  H5  UNL     1       3.619  -0.284  -0.062  1.00  0.00           H  
HETATM   24  H6  UNL     1       3.213   2.806   0.891  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.626   1.156   1.380  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.803   1.721  -0.377  1.00  0.00           H  
HETATM   27  H9  UNL     1       1.033   3.399   0.141  1.00  0.00           H  
HETATM   28  H10 UNL     1       0.567   2.492   1.578  1.00  0.00           H  
HETATM   29  H11 UNL     1      -0.536   2.149  -1.233  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.305   3.746   0.332  1.00  0.00           H  
HETATM   31  H13 UNL     1      -0.583   0.547   1.339  1.00  0.00           H  
HETATM   32  H14 UNL     1      -3.694   1.874   0.026  1.00  0.00           H  
HETATM   33  H15 UNL     1      -3.918   0.660  -1.233  1.00  0.00           H  
HETATM   34  H16 UNL     1      -2.522   1.726  -1.402  1.00  0.00           H  
HETATM   35  H17 UNL     1      -3.519   1.033   1.761  1.00  0.00           H  
HETATM   36  H18 UNL     1      -3.622  -0.742   1.631  1.00  0.00           H  
HETATM   37  H19 UNL     1      -2.146   0.022   2.297  1.00  0.00           H  
HETATM   38  H20 UNL     1      -2.658  -1.005  -1.588  1.00  0.00           H  
HETATM   39  H21 UNL     1      -3.529  -1.521  -0.138  1.00  0.00           H  
HETATM   40  H22 UNL     1      -1.865  -2.795   0.769  1.00  0.00           H  
HETATM   41  H23 UNL     1      -1.521  -2.956  -0.954  1.00  0.00           H  
HETATM   42  H24 UNL     1       0.027  -1.671   1.232  1.00  0.00           H  
HETATM   43  H25 UNL     1       0.581  -2.487  -0.306  1.00  0.00           H  
HETATM   44  H26 UNL     1      -0.663   0.432  -2.322  1.00  0.00           H  
HETATM   45  H27 UNL     1      -0.392  -1.360  -2.284  1.00  0.00           H  
HETATM   46  H28 UNL     1       0.977  -0.252  -2.388  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3
CONECT    3    4   22   23
CONECT    4    5    5   17
CONECT    5    6    7
CONECT    6   24   25   26
CONECT    7    8   27   28
CONECT    8    9   10   29
CONECT    9   30
CONECT   10   11   17   31
CONECT   11   12   13   14
CONECT   12   32   33   34
CONECT   13   35   36   37
CONECT   14   15   38   39
CONECT   15   16   40   41
CONECT   16   17   42   43
CONECT   17   18
CONECT   18   44   45   46
END

NP0043984
     RDKit          3D

46 47  0  0  0  0  0  0  0  0999 V2000
    3.6423   -2.7342    0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5635   -1.8863    0.5985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659   -0.7959   -0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822    0.1386   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611    1.3727    0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057    1.7653    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    2.3895    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170    2.0151   -0.1612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5936    2.7916    0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8541    0.5641    0.2613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2953    0.1845    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040    1.1881   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    0.1301    1.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5155   -1.1599   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248   -2.1888   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305   -1.7467    0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -0.3568   -0.4203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0242   -0.3532   -1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672   -2.1699    0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403   -3.1342   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372   -3.5549    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623   -1.1483   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191   -0.2844   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2126    2.8060    0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6256    1.1560    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034    1.7210   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329    3.3991    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666    2.4916    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    2.1489   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3051    3.7460    0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830    0.5467    1.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936    1.8737    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9184    0.6596   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221    1.7258   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192    1.0335    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217   -0.7424    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463    0.0223    2.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   -1.0051   -1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5288   -1.5209   -0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652   -2.7953    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205   -2.9558   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -1.6707    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806   -2.4870   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    0.4324   -2.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   -1.3600   -2.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9773   -0.2515   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 17  4  1  0
 17 10  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  6 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  6
  9 30  1  0
 10 31  1  1
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₆H₂₈O₂

Average Mass

252.3980 Da

Monoisotopic Mass

252.20893 Da

IUPAC Name

(1S,4aS,8aS)-4-(methoxymethyl)-3,4a,8,8-tetramethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-ol

Traditional Name

(1S,4aS,8aS)-4-(methoxymethyl)-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-1-ol

CAS Registry Number

Not Available

SMILES

[H][C@@]12[C@@H](O)CC(C)=C(COC)[C@@]1(C)CCCC2(C)C

InChI Identifier

InChI=1S/C16H28O2/c1-11-9-13(17)14-15(2,3)7-6-8-16(14,4)12(11)10-18-5/h13-14,17H,6-10H2,1-5H3/t13-,14-,16+/m0/s1

InChI Key

CXAGZCGKJCZWFW-OFQRWUPVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, dmso, 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
Paraphaeosphaeria sporulosa	Linigton's dataset	31083454

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	3.14	ALOGPS
logP	2.73	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-0.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	75.4 m³·mol⁻¹	ChemAxon
Polarizability	30.45 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Zhang LH, Chen G, Sun Y, Wang HF, Bai J, Hua HM, Pei YH: Seven new Drimane-Type Sesquiterpenoids from a Marine-Derived Fungus Paraconiothyrium sporulosum YK-03. Molecules. 2019 May 10;24(9). pii: molecules24091817. doi: 10.3390/molecules24091817. [PubMed:31083454 ]

Showing NP-Card for Sporulositol 2a (NP0043984)

MOL for NP0043984 (Sporulositol 2a)

3D MOL for NP0043984 (Sporulositol 2a)

3D SDF for NP0043984 (Sporulositol 2a)

3D-SDF for NP0043984 (Sporulositol 2a)

PDB for NP0043984 (Sporulositol 2a)

3D PDB for NP0043984 (Sporulositol 2a)

SMILES for NP0043984 (Sporulositol 2a)

INCHI for NP0043984 (Sporulositol 2a)

Structure for NP0043984 (Sporulositol 2a)

3D Structure for NP0043984 (Sporulositol 2a)