NP-MRD: Showing NP-Card for alaspelunin (NP0333356)

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Record Information

Version

2.0

Created at

2024-06-04 09:45:14 UTC

Updated at

2024-09-03 04:22:03 UTC

NP-MRD ID

NP0333356

Natural Product DOI

https://doi.org/10.57994/2724

Secondary Accession Numbers

None

Natural Product Identification

Common Name

alaspelunin

Description

Alaspelunin belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. alaspelunin was first documented in 2024 (PMID: 38816448). Based on a literature review very few articles have been published on alaspelunin.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02162312202D          

 38 40  0  0  1  0            999 V2000
    1.4289   -2.4750    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
    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  2  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 C   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9679   -1.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -1.9371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2307   -2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455   -1.6281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1049   -1.9504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8534   -0.9780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5444   -0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783   -0.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  4  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
  4 10  1  1  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 20 27  2  0  0  0  0
 13 28  1  0  0  0  0
 28  2  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  6  0  0  0
 30 31  1  6  0  0  0
 30 32  1  1  0  0  0
 30 33  1  0  0  0  0
 33 31  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END


  Mrv2104 02162312202D          

 38 40  0  0  1  0            999 V2000
    1.4289   -2.4750    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
    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  2  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 C   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9679   -1.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -1.9371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2307   -2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9675   -2.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455   -1.6281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1049   -1.9504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8534   -0.9780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5444   -0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783   -0.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  4  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
  4 10  1  1  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 20 27  2  0  0  0  0
 13 28  1  0  0  0  0
 28  2  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  6  0  0  0
 30 31  1  6  0  0  0
 30 32  1  1  0  0  0
 30 33  1  0  0  0  0
 33 31  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  1  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333356

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O[C@]1(C)[C@@]1(O)[C@@H](\C=C\C=C\C=C\C(=O)N[C@@H](C)C(O)=O)[C@]2([H])CC=C(C)C[C@@]2([H])C=C1C)[C@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C29H41NO5/c1-7-19(3)26-28(6,35-26)29(34)20(4)17-22-16-18(2)14-15-23(22)24(29)12-10-8-9-11-13-25(31)30-21(5)27(32)33/h8-14,17,19,21-24,26,34H,7,15-16H2,1-6H3,(H,30,31)(H,32,33)/b9-8+,12-10+,13-11+/t19-,21+,22+,23-,24+,26-,28+,29+/m1/s1

> <INCHI_KEY>
DKXPJQJBIMVBLI-SEWZGHAYSA-N

> <FORMULA>
C29H41NO5

> <MOLECULAR_WEIGHT>
483.649

> <EXACT_MASS>
483.298473424

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.9287916381779

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2E,4E,6E)-7-[(1S,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienamido]propanoic acid

> <JCHEM_LOGP>
4.442784914666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.852347789937854

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.995892725611204

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5299840020415015

> <JCHEM_POLAR_SURFACE_AREA>
99.16000000000001

> <JCHEM_REFRACTIVITY>
142.07049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2E,4E,6E)-7-[(1S,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-3,6-dimethyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-FEB-23         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       4.001   0.770   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      13.337   1.540   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.338   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.540  -2.364   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.817  -3.616   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.031  -4.564   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.673  -4.646   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.245  -3.039   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       7.663  -3.641   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0       7.193  -1.826   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.616  -0.398   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.718  -2.040   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.666  -0.826   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10   11                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   11                                                       
CONECT   10    4                                                            
CONECT   11    4    9   12   13                                             
CONECT   12   11                                                            
CONECT   13   11   14   28                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   20                                                            
CONECT   28   13    2   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31   32   33                                             
CONECT   31   30   33                                                       
CONECT   32   30                                                            
CONECT   33   30   31   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₁NO₅

Average Mass

483.6490 Da

Monoisotopic Mass

483.29847 Da

IUPAC Name

(2S)-2-[(2E,4E,6E)-7-[(1S,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienamido]propanoic acid

Traditional Name

(2S)-2-[(2E,4E,6E)-7-[(1S,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-3,6-dimethyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienamido]propanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O[C@]1(C)[C@@]1(O)[C@@H](\C=C\C=C\C=C\C(=O)N[C@@H](C)C(O)=O)[C@]2([H])CC=C(C)C[C@@]2([H])C=C1C)[C@H](C)CC

InChI Identifier

InChI=1S/C29H41NO5/c1-7-19(3)26-28(6,35-26)29(34)20(4)17-22-16-18(2)14-15-23(22)24(29)12-10-8-9-11-13-25(31)30-21(5)27(32)33/h8-14,17,19,21-24,26,34H,7,15-16H2,1-6H3,(H,30,31)(H,32,33)/b9-8+,12-10+,13-11+/t19-,21+,22+,23-,24+,26-,28+,29+/m1/s1

InChI Key

DKXPJQJBIMVBLI-SEWZGHAYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	kamisuki@azabu-u.ac.jp	Azabu University	Shinji Kamisuki	2024-06-04	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	kamisuki@azabu-u.ac.jp	Azabu University	Shinji Kamisuki	2024-06-04	View Spectrum
HMQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	kamisuki@azabu-u.ac.jp	Azabu University	Shinji Kamisuki	2024-06-04	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	kamisuki@azabu-u.ac.jp	Azabu University	Shinji Kamisuki	2024-06-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	kamisuki@azabu-u.ac.jp	Azabu University	Shinji Kamisuki	2024-06-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	kamisuki@azabu-u.ac.jp	Azabu University	Shinji Kamisuki	2024-06-04	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Talaromyces peluncarum FMR 16671		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alanine or derivatives
Alpha-amino acid or derivatives
N-acyl-amine
Tertiary alcohol
Carboxamide group
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
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	4.44	ChemAxon
pKa (Strongest Acidic)	4	ChemAxon
pKa (Strongest Basic)	-0.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.16 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	142.07 m³·mol⁻¹	ChemAxon
Polarizability	55.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Mosu N, Yasukochi M, Nakajima S, Nakamura K, Ogata M, Iguchi K, Kanno K, Ishikawa T, Sugita K, Murakami H, Kuramochi K, Saito T, Takeda S, Watashi K, Fujino K, Kamisuki S: Isolation, structural determination, and antiviral activities of a novel alanine-conjugated polyketide from Talaromyces sp. J Antibiot (Tokyo). 2024 May 30. doi: 10.1038/s41429-024-00740-4. [PubMed:38816448 ]
DOI: 10.1038/s41429-024-00740-4
PMID: 38816448

Showing NP-Card for alaspelunin (NP0333356)

MOL for NP0333356 (alaspelunin)

3D MOL for NP0333356 (alaspelunin)

3D SDF for NP0333356 (alaspelunin)

3D-SDF for NP0333356 (alaspelunin)

PDB for NP0333356 (alaspelunin)

3D PDB for NP0333356 (alaspelunin)

SMILES for NP0333356 (alaspelunin)

INCHI for NP0333356 (alaspelunin)

Structure for NP0333356 (alaspelunin)

3D Structure for NP0333356 (alaspelunin)