NP-MRD: Showing NP-Card for 15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl (1's,2s,4's,5's,6r,7''s,10's)-7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate (NP0209869)

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Record Information

Version

2.0

Created at

2022-09-05 07:27:24 UTC

Updated at

2022-09-05 07:27:24 UTC

NP-MRD ID

NP0209869

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl (1's,2s,4's,5's,6r,7''s,10's)-7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate

Description

Celeromycalin belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. 15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl (1's,2s,4's,5's,6r,7''s,10's)-7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate is found in Fromia heffernani. 15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl (1's,2s,4's,5's,6r,7''s,10's)-7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate was first documented in 1998 (PMID: 9539959). Based on a literature review very few articles have been published on Celeromycalin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052209272D          

 57 61  0  0  1  0            999 V2000
   -4.9270    5.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784    4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038    5.3440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6390    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869    6.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634    6.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885    6.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199    5.2551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2353    5.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    4.9580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1983    5.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    4.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792    3.7386    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0792    2.9136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6353    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353    1.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497    2.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9221    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3510    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7800    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2089    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9234    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6378    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3523    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3523    3.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0668    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7813    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7813    3.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4957    2.5011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4957    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2102    1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9247    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6391    1.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2102    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9247    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6391    2.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3536    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0681    2.9136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    2.5011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0792    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792    1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    1.2636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2226    0.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    2.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    2.9136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783    3.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914    4.4481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    4.1511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833    4.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 14 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 46 52  1  0  0  0  0
 46 53  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
  8 55  1  6  0  0  0
 54 56  1  0  0  0  0
 10 56  1  6  0  0  0
 13 56  1  1  0  0  0
  8 57  1  0  0  0  0
  3 57  1  0  0  0  0
M  END

     RDKit          3D

137141  0  0  0  0  0  0  0  0999 V2000
  -12.8021    3.1342   -0.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1167    1.8475   -0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0727    2.9885   -1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9350    3.6473   -1.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9233    3.5000   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4636    3.3121    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1145    1.9210    1.2517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0177    1.4389    2.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3992    0.1137    2.8868 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4793    0.0390    4.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4743   -1.0525    3.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1835   -0.5871    2.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6820   -1.6286    1.3147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3358   -1.2913    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840   -1.1576   -0.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2518   -1.1205    1.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -0.8010    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580    0.4956    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169    0.6858   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974    1.9550   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391    2.2349   -1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0569   -0.3888   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3746    0.5086    1.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7656   -1.5384    0.7472 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5796    1.4518    1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3392   -2.5309   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9441   -2.1289   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1129   -1.2140   -1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6452   -0.9435   -2.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7798   -0.0516   -2.6661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5693   -1.9353    0.1305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6732   -2.8497    0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6412   -3.0930   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052209272D          

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M  END
> <DATABASE_ID>
NP0209869

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H]1O[C@]2(C[C@@H]3CC[C@H]4[C@H](C(=O)OCCCCCCCCCCCCCC(O)CC(=O)N(CCCN)CCCCN)[C@@]5(CCC[C@@H](C)O5)NC(=N2)N34)CCC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H80N6O6/c1-3-38-23-14-15-26-44(57-38)34-36-24-25-39-41(45(27-19-21-35(2)56-45)49-43(48-44)51(36)39)42(54)55-32-18-12-10-8-6-4-5-7-9-11-13-22-37(52)33-40(53)50(31-20-29-47)30-17-16-28-46/h14,23,35-39,41,52H,3-13,15-22,24-34,46-47H2,1-2H3,(H,48,49)/t35-,36+,37?,38+,39+,41-,44+,45+/m1/s1

> <INCHI_KEY>
UBYMWGAADWDQPX-IZCOSCLHSA-N

> <FORMULA>
C45H80N6O6

> <MOLECULAR_WEIGHT>
801.171

> <EXACT_MASS>
800.61393432

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
97.95430122667199

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl (1'S,2S,4'S,5'S,6R,7''S,10'S)-7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0^{4,12}]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate

> <JCHEM_LOGP>
6.725193509666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.03757299071766

> <JCHEM_PKA_STRONGEST_BASIC>
10.335666704431999

> <JCHEM_POLAR_SURFACE_AREA>
164.97

> <JCHEM_REFRACTIVITY>
227.5542

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl (1'S,2S,4'S,5'S,6R,7''S,10'S)-7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0^{4,12}]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.197   9.736   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.800   9.089   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.540   9.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.793  11.495   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.762  12.639   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.225  12.547   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.339  11.288   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.770   9.810   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.306  10.285   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.161   9.255   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.370   9.416   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.997   8.009   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.148   6.979   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.148   5.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.186   4.669   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.186   3.129   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.519   5.439   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.853   4.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.187   5.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.521   4.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.854   5.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.188   4.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.522   5.439   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.855   4.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.189   5.439   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.523   4.669   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.856   5.439   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.190   4.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.524   5.439   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.857   4.669   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.191   5.439   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      21.191   6.979   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      22.525   4.669   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.858   5.439   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      23.858   6.979   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      25.192   4.669   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      25.192   3.129   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.526   2.359   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      27.859   3.129   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      29.193   2.359   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      26.526   5.439   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.859   4.669   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.193   5.439   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.527   4.669   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      31.860   5.439   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      -1.482   4.669   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.148   3.899   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.148   2.359   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.482   1.589   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.815   2.359   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.149   1.589   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.815   3.899   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0      -2.815   5.439   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      -2.946   7.273   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      -4.091   8.303   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      -1.482   7.749   0.000  0.00  0.00           N+0
HETATM   57  O   UNK     0      -5.195   9.226   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   57                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   55   57                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   56                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   56                                                  
CONECT   14   13   15   46                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   36   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   14   47   52   53                                             
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   46                                                       
CONECT   53   46   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54    8                                                       
CONECT   56   54   10   13                                                  
CONECT   57    8    3                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₈₀N₆O₆

Average Mass

801.1710 Da

Monoisotopic Mass

800.61393 Da

IUPAC Name

15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl (1'S,2S,4'S,5'S,6R,7''S,10'S)-7''-ethyl-6-methyl-4'',7''-dihydro-3''H-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0^{4,12}]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H]1O[C@]2(C[C@@H]3CC[C@H]4[C@H](C(=O)OCCCCCCCCCCCCCC(O)CC(=O)N(CCCN)CCCCN)[C@@]5(CCC[C@@H](C)O5)NC(=N2)N34)CCC=C1

InChI Identifier

InChI=1S/C45H80N6O6/c1-3-38-23-14-15-26-44(57-38)34-36-24-25-39-41(45(27-19-21-35(2)56-45)49-43(48-44)51(36)39)42(54)55-32-18-12-10-8-6-4-5-7-9-11-13-22-37(52)33-40(53)50(31-20-29-47)30-17-16-28-46/h14,23,35-39,41,52H,3-13,15-22,24-34,46-47H2,1-2H3,(H,48,49)/t35-,36+,37?,38+,39+,41-,44+,45+/m1/s1

InChI Key

UBYMWGAADWDQPX-IZCOSCLHSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fromia heffernani	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

1,3-diazinane
Hydropyrimidine
1,4,5,6-tetrahydropyrimidine
N-acyl-amine
Oxane
Pyrrolidine
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Guanidine
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic nitrogen compound
Amine
Hydrocarbon derivative
Primary aliphatic amine
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Primary amine
Organic oxide
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	6.73	ChemAxon
pKa (Strongest Acidic)	15.04	ChemAxon
pKa (Strongest Basic)	10.34	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	164.97 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	227.55 m³·mol⁻¹	ChemAxon
Polarizability	97.95 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

101942325

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Laille M, Gerald F, Debitus C: In vitro antiviral activity on dengue virus of marine natural products. Cell Mol Life Sci. 1998 Feb;54(2):167-70. doi: 10.1007/s000180050138. [PubMed:9539959 ]
LOTUS database [Link]

Showing NP-Card for 15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl (1's,2s,4's,5's,6r,7''s,10's)-7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate (NP0209869)

MOL for NP0209869 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl (1's,2s,4's,5's,6r,7''s,10's)-7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

3D MOL for NP0209869 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl (1's,2s,4's,5's,6r,7''s,10's)-7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

3D SDF for NP0209869 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl (1's,2s,4's,5's,6r,7''s,10's)-7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

3D-SDF for NP0209869 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl (1's,2s,4's,5's,6r,7''s,10's)-7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

PDB for NP0209869 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl (1's,2s,4's,5's,6r,7''s,10's)-7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

3D PDB for NP0209869 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl (1's,2s,4's,5's,6r,7''s,10's)-7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

SMILES for NP0209869 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl (1's,2s,4's,5's,6r,7''s,10's)-7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

INCHI for NP0209869 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl (1's,2s,4's,5's,6r,7''s,10's)-7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

Structure for NP0209869 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl (1's,2s,4's,5's,6r,7''s,10's)-7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)

3D Structure for NP0209869 (15-[(4-aminobutyl)(3-aminopropyl)carbamoyl]-14-hydroxypentadecyl (1's,2s,4's,5's,6r,7''s,10's)-7''-ethyl-6-methyl-4'',7''-dihydro-3''h-dispiro[oxane-2,6'-[7,9,12]triazatricyclo[6.3.1.0⁴,¹²]dodecane-10',2''-oxepin]-8'-ene-5'-carboxylate)