NP-MRD: Showing NP-Card for Stellettamide A (NP0073952)

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Record Information

Version

2.0

Created at

2022-04-28 19:09:55 UTC

Updated at

2022-04-28 19:09:55 UTC

NP-MRD ID

NP0073952

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stellettamide A

Description

Stellettamide A belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Stellettamide A is found in Stelletta sp. Stellettamide A was first documented in 1997 (PMID: 11671891). Based on a literature review very few articles have been published on Stellettamide A (PMID: 9257908).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282221092D          

 29 30  0  0  1  0            999 V2000
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711   -4.4481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4781   -4.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301   -4.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   -4.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891   -5.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1961   -5.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7481   -5.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5551   -5.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071   -6.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9141   -6.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8522   -6.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342   -6.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
 16 28  1  6  0  0  0
  6 29  1  1  0  0  0
M  CHG  1   6   1
M  END

     RDKit          3D

 74 75  0  0  0  0  0  0  0  0999 V2000
    8.6208   -0.9837   -2.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943   -1.4130   -1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6590   -2.3833   -1.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0393   -0.9583   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207   -1.3867    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4834   -0.3259    1.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2028    0.4524    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038    1.2084    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1331    1.1231    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4274    1.0697   -0.6553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7059    0.5408   -1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877    0.2316    0.0353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3433   -0.7793    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7378   -1.1074    1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6810   -0.7448    0.6202 N   0  0  2  0  0  4  0  0  0  0  0  0
   -7.4039    0.4475    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6718   -1.7786    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1227   -2.9875   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6928   -2.5132   -1.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5813   -1.5128   -1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9682   -0.3882   -0.5587 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4713    0.0991   -2.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3504   -1.5866   -3.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6944   -1.1778   -2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429   -1.8462   -1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8159   -3.3157   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -2.6399   -2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8534   -0.2697   -0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888   -2.1979    0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8894   -1.8925    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9498   -0.8005    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0630    1.2899   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945   -0.1169    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    1.6511   -0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    0.4871   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    2.9209    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    1.8151    1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    3.6493   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053    4.7179    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042    3.4651    2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224    4.6065    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5196    2.9325   -0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    0.5855    1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    2.0856   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4671   -0.4596   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200    1.2028   -1.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157    1.1542    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9474   -1.7311    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229   -0.3441    1.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051   -2.1615    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8580   -0.4830    2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2318    0.6193    2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0433    1.3608    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4790    0.3625    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9860   -2.1127    1.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5650   -1.9917   -2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3562   -1.0752   -2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6875   -2.0612   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4751    0.4381   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  7  2  0
  7  8  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
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 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 20  1  0
 29 23  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 12 49  1  6
 11 47  1  0
 11 48  1  0
 10 45  1  0
 10 46  1  0
  9 44  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  6 39  1  0
  6 40  1  0
  5 37  1  0
  5 38  1  0
  4 36  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
 14 53  1  0
 15 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  1
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
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 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 27 71  1  0
 28 72  1  0
 28 73  1  0
 29 74  1  6
M  CHG  1  23   1
M  END


  Mrv1652304282221092D          

 29 30  0  0  1  0            999 V2000
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7798   -0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -2.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711   -4.4481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4781   -4.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301   -4.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   -4.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891   -5.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1961   -5.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7481   -5.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5551   -5.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071   -6.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9141   -6.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8522   -6.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342   -6.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  6  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
 16 28  1  6  0  0  0
  6 29  1  1  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
NP0073952

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](CC\C=C(/C)CCC=C(C)C)\C=C\C(=O)NC[C@@H]1CC[N@+]2(C)CCCC[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C26H44N2O/c1-21(2)10-8-11-22(3)12-9-13-23(4)15-16-26(29)27-20-24-17-19-28(5)18-7-6-14-25(24)28/h10,12,15-16,23-25H,6-9,11,13-14,17-20H2,1-5H3/p+1/b16-15+,22-12+/t23-,24-,25+,28-/m0/s1

> <INCHI_KEY>
IUUKDWXSYSAIGO-FECFPVQQSA-O

> <FORMULA>
C26H45N2O

> <MOLECULAR_WEIGHT>
401.658

> <EXACT_MASS>
401.352640497

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.028917452899464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,8aR)-4-methyl-1-{[(2E,4S,7E)-4,8,12-trimethyltrideca-2,7,11-trienamido]methyl}-octahydro-1H-indolizin-4-ium

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
1.2195235735282548

> <ALOGPS_LOGS>
-6.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.054043705768855

> <JCHEM_PKA_STRONGEST_BASIC>
-0.036238692464894195

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
139.7337

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,8aR)-4-methyl-1-{[(2E,4S,7E)-4,8,12-trimethyltrideca-2,7,11-trienamido]methyl}-octahydroindolizin-4-ium

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.787   1.540   0.000  0.00  0.00           N+1
HETATM    7  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.877  -3.085   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.401  -4.550   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.895  -4.870   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.432  -5.694   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.956  -7.159   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.986  -8.303   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.492  -7.983   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.523  -9.127   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.029  -8.807   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.060  -9.952   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.566  -9.631   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.597 -10.776   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.103 -10.456   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.133 -11.600   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.640 -11.280   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.657 -13.065   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.584 -11.416   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.510  -9.768   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.626   3.072   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7   29                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
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                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   20                                                            
CONECT   28   16                                                            
CONECT   29    6                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
Stellettamide-a	MeSH

Chemical Formula

C₂₆H₄₅N₂O

Average Mass

401.6580 Da

Monoisotopic Mass

401.35264 Da

IUPAC Name

(1S,4S,8aR)-4-methyl-1-{[(2E,4S,7E)-4,8,12-trimethyltrideca-2,7,11-trienamido]methyl}-octahydro-1H-indolizin-4-ium

Traditional Name

(1S,4S,8aR)-4-methyl-1-{[(2E,4S,7E)-4,8,12-trimethyltrideca-2,7,11-trienamido]methyl}-octahydroindolizin-4-ium

CAS Registry Number

Not Available

SMILES

C[C@@H](CC\C=C(/C)CCC=C(C)C)\C=C\C(=O)NC[C@@H]1CC[N@+]2(C)CCCC[C@H]12

InChI Identifier

InChI=1S/C26H44N2O/c1-21(2)10-8-11-22(3)12-9-13-23(4)15-16-26(29)27-20-24-17-19-28(5)18-7-6-14-25(24)28/h10,12,15-16,23-25H,6-9,11,13-14,17-20H2,1-5H3/p+1/b16-15+,22-12+/t23-,24-,25+,28-/m0/s1

InChI Key

IUUKDWXSYSAIGO-FECFPVQQSA-O

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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Stelletta sp.	Animalia	KNApSAcK

Chemical Taxonomy

Description

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

Sesquiterpenoid
Farsesane sesquiterpenoid
Indolizidine
N-acyl-amine
Piperidine
N-alkylpyrrolidine
Tetraalkylammonium salt
Pyrrolidine
Quaternary ammonium salt
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxide
Organic salt
Organic oxygen compound
Organopnictogen compound
Amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic cation
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

sesquiterpenoid (CHEBI:80783 )

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	2.35	ALOGPS
logP	1.22	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	16.05	ChemAxon
pKa (Strongest Basic)	-0.036	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	139.73 m³·mol⁻¹	ChemAxon
Polarizability	51.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

C00034690

Chemspider ID

4945427

KEGG Compound ID

C16893

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6441228

PDB ID

Not Available

ChEBI ID

80783

Good Scents ID

Not Available

References

General References

Whitlock GA, Carreira EM: Enantioselective Synthesis of ent-Stellettamide A via a Novel Dipolar Cycloaddition Reaction of (Trimethylsilyl)diazomethane. J Org Chem. 1997 Nov 14;62(23):7916-7917. doi: 10.1021/jo971571l. [PubMed:11671891 ]
Abe Y, Saito S, Hori M, Ozaki H, Fusetani N, Karaki H: Stellettamide-A, a novel inhibitor of calmodulin, isolated from a marine sponge. Br J Pharmacol. 1997 Aug;121(7):1309-14. doi: 10.1038/sj.bjp.0701282. [PubMed:9257908 ]

Showing NP-Card for Stellettamide A (NP0073952)

MOL for NP0073952 (Stellettamide A)

3D MOL for NP0073952 (Stellettamide A)

3D SDF for NP0073952 (Stellettamide A)

3D-SDF for NP0073952 (Stellettamide A)

PDB for NP0073952 (Stellettamide A)

3D PDB for NP0073952 (Stellettamide A)

SMILES for NP0073952 (Stellettamide A)

INCHI for NP0073952 (Stellettamide A)

Structure for NP0073952 (Stellettamide A)

3D Structure for NP0073952 (Stellettamide A)