NP-MRD: Showing NP-Card for {6-[11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-6-(propanoyloxy)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-9-yl]-3,4,5-trihydroxyoxan-2-yl}methoxycarboximidic acid (NP0249626)

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Record Information

Version

2.0

Created at

2022-09-07 12:14:08 UTC

Updated at

2022-09-07 12:14:09 UTC

NP-MRD ID

NP0249626

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-6-(propanoyloxy)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-9-yl]-3,4,5-trihydroxyoxan-2-yl}methoxycarboximidic acid

Description

({6-[11-Chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-6-(propanoyloxy)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]Hexacosa-10,12,14(26),16,18,22-hexaen-9-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)carboximidic acid belongs to the class of organic compounds known as fatty acyl glycosides. Fatty acyl glycosides are compounds containing fatty acyl chain linked to a carbohydrate moiety through a glycosidic bond. Fatty acyl glycosides are composed of a glycosyl moiety (one or several units) linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. {6-[11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-6-(propanoyloxy)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-9-yl]-3,4,5-trihydroxyoxan-2-yl}methoxycarboximidic acid is found in Actinosynnema pretiosum. Based on a literature review very few articles have been published on ({6-[11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-6-(propanoyloxy)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]Hexacosa-10,12,14(26),16,18,22-hexaen-9-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072214142D          

 56 60  0  0  0  0            999 V2000
    0.8704    1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    1.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    0.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523   -0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322    0.8570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872   -0.7526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514   -0.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384    0.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611    0.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254    1.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1481    1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6124    1.7922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5066    0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799    1.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441    1.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572    1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587    1.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9066   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -0.0404    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1921   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7629   -0.5322    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  2  0  0  0  0
  3  5  1  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  2  0  0  0  0
  8 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  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  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
 29 32  2  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 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
 48 50  2  0  0  0  0
 43 50  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
  6 55  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
    5.3452   -3.6615    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0377   -3.6463    2.3613 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5819   -2.5816    2.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5050   -2.7884    3.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776   -1.3392    2.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8415    0.3398    1.3053 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5719    0.4594    0.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643    0.2183   -0.6174 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1039    0.1711   -0.8368 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4761    1.4804   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    2.3989   -0.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    1.7558   -1.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673    2.9322   -1.1887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1272    4.1419   -1.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870    5.2099   -1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5336    5.0601    0.1052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567    6.4988   -1.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391    7.5836   -1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767    2.7257   -1.1944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6360    2.5325   -2.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    4.0264   -0.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623    2.6696    0.0253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0087    2.3881    0.2377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6463    3.6625    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093    1.2856    1.2135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9935    0.1295    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2789   -0.9430    1.5603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5935   -1.4029    1.4140 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2019    1.7268    2.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3857   -2.1219    1.2096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6897   -2.4184   -0.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9468   -1.7367    1.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -2.2591    2.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0177   -4.2737    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334   -5.5130    1.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333   -3.7625   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103   -2.9364   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676   -3.6738   -1.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -3.1736   -2.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -3.8938   -3.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364   -5.1915   -3.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103   -1.8915   -1.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277   -1.2820   -2.7578 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    1.7551    6.8459   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2996    8.5727   -1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028    3.1660   -3.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072214142D          

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  6 55  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0249626

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OC1CC(=O)N(C2OC(COC(O)=N)C(O)C(O)C2O)C2=CC(CC(C)=CC=CC(OC)C3(O)CC(OC(O)=N3)C(C)C3OC13C)=CC(OC)=C2Cl

> <INCHI_IDENTIFIER>
InChI=1S/C37H50ClN3O15/c1-7-27(43)55-25-14-26(42)41(33-31(46)30(45)29(44)23(53-33)16-52-34(39)47)20-12-19(13-21(50-5)28(20)38)11-17(2)9-8-10-24(51-6)37(49)15-22(54-35(48)40-37)18(3)32-36(25,4)56-32/h8-10,12-13,18,22-25,29-33,44-46,49H,7,11,14-16H2,1-6H3,(H2,39,47)(H,40,48)

> <INCHI_KEY>
YORHSEYBWHGBQM-UHFFFAOYSA-N

> <FORMULA>
C37H50ClN3O15

> <MOLECULAR_WEIGHT>
812.26

> <EXACT_MASS>
811.2930456

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
79.76534518090214

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({6-[11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-6-(propanoyloxy)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18,22-hexaen-9-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)carboximidic acid

> <JCHEM_LOGP>
0.6537231066991833

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.7482119969083612

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.923030545777579

> <JCHEM_PKA_STRONGEST_BASIC>
9.866520759248052

> <JCHEM_POLAR_SURFACE_AREA>
262.87999999999994

> <JCHEM_REFRACTIVITY>
206.0726

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{6-[11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-6-(propanoyloxy)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1^{10,14}.0^{3,5}]hexacosa-10(26),11,13,16,18,22-hexaen-9-yl]-3,4,5-trihydroxyoxan-2-yl}methoxycarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       1.625   3.533   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.417   2.007   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.635   1.064   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.060   1.647   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.427  -0.462   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.644  -1.405   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.120   0.060   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.660   0.060   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.660   1.600   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       6.136  -1.405   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.003  -0.132   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.538  -0.246   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.405   1.027   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.941   0.913   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.807   2.186   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      13.343   2.072   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      14.210   3.345   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0      14.012   0.685   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.736   2.414   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.602   3.687   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.200   2.528   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.531   3.915   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.333   1.255   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.523   2.565   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.558  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.558  -3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.891  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.225  -3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.225  -2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.559  -1.540   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.892  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.891  -1.540   0.000  0.00  0.00           C+0
HETATM   33 Cl   UNK     0       9.367  -0.075   0.000  0.00  0.00          Cl+0
HETATM   34  C   UNK     0       8.891  -6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.225  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.559  -6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.225  -8.470   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.891  -9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.558  -8.470   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.224  -9.240   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.224 -10.780   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.558 -11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.890  -8.470   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.890 -10.010   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.890  -6.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.556  -6.160   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.223  -6.930   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.223  -8.470   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.889  -9.240   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0       3.556  -9.240   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       3.556  -4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.890  -3.850   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.223  -3.850   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.889  -3.080   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       2.223  -2.310   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.424  -0.993   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   55                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   25                                                  
CONECT   11   10   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   11   24                                                  
CONECT   24   23                                                            
CONECT   25   10   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   25   33                                                  
CONECT   33   32                                                            
CONECT   34   27   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   45   50                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   43                                                       
CONECT   51   46   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53   55                                                       
CONECT   55   54    6   53   56                                             
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Value	Source
({6-[11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-6-(propanoyloxy)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1,.0,]hexacosa-10,12,14(26),16,18,22-hexaen-9-yl]-3,4,5-trihydroxyoxan-2-yl}methoxy)carboximidate	Generator

Chemical Formula

C₃₇H₅₀ClN₃O₁₅

Average Mass

812.2600 Da

Monoisotopic Mass

811.29305 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(=O)OC1CC(=O)N(C2OC(COC(O)=N)C(O)C(O)C2O)C2=CC(CC(C)=CC=CC(OC)C3(O)CC(OC(O)=N3)C(C)C3OC13C)=CC(OC)=C2Cl

InChI Identifier

InChI=1S/C37H50ClN3O15/c1-7-27(43)55-25-14-26(42)41(33-31(46)30(45)29(44)23(53-33)16-52-34(39)47)20-12-19(13-21(50-5)28(20)38)11-17(2)9-8-10-24(51-6)37(49)15-22(54-35(48)40-37)18(3)32-36(25,4)56-32/h8-10,12-13,18,22-25,29-33,44-46,49H,7,11,14-16H2,1-6H3,(H2,39,47)(H,40,48)

InChI Key

YORHSEYBWHGBQM-UHFFFAOYSA-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
Actinosynnema pretiosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides. Fatty acyl glycosides are compounds containing fatty acyl chain linked to a carbohydrate moiety through a glycosidic bond. Fatty acyl glycosides are composed of a glycosyl moiety (one or several units) linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides

Alternative Parents

Substituents

Fatty n-acyl glycoside
Macrolactam
N-glycosyl compound
Glycosyl compound
Anisole
Alkyl aryl ether
Monosaccharide
1,3-oxazinane
Aryl chloride
Oxane
Oxazinane
Aryl halide
Benzenoid
Tertiary carboxylic acid amide
Carbamic acid ester
Lactam
Secondary alcohol
Carbonic acid derivative
Carboxamide group
Carboxylic acid ester
Alkanolamine
Carboximidic acid derivative
Oxacycle
Carboxylic acid derivative
Azacycle
Dialkyl ether
Oxirane
Ether
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
Imine
Organonitrogen compound
Organochloride
Organic nitrogen compound
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

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

163083016

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {6-[11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-6-(propanoyloxy)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-9-yl]-3,4,5-trihydroxyoxan-2-yl}methoxycarboximidic acid (NP0249626)

MOL for NP0249626 ({6-[11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-6-(propanoyloxy)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-9-yl]-3,4,5-trihydroxyoxan-2-yl}methoxycarboximidic acid)

3D MOL for NP0249626 ({6-[11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-6-(propanoyloxy)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-9-yl]-3,4,5-trihydroxyoxan-2-yl}methoxycarboximidic acid)

3D SDF for NP0249626 ({6-[11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-6-(propanoyloxy)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-9-yl]-3,4,5-trihydroxyoxan-2-yl}methoxycarboximidic acid)

3D-SDF for NP0249626 ({6-[11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-6-(propanoyloxy)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-9-yl]-3,4,5-trihydroxyoxan-2-yl}methoxycarboximidic acid)

PDB for NP0249626 ({6-[11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-6-(propanoyloxy)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-9-yl]-3,4,5-trihydroxyoxan-2-yl}methoxycarboximidic acid)

3D PDB for NP0249626 ({6-[11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-6-(propanoyloxy)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-9-yl]-3,4,5-trihydroxyoxan-2-yl}methoxycarboximidic acid)

SMILES for NP0249626 ({6-[11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-6-(propanoyloxy)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-9-yl]-3,4,5-trihydroxyoxan-2-yl}methoxycarboximidic acid)

INCHI for NP0249626 ({6-[11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-6-(propanoyloxy)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-9-yl]-3,4,5-trihydroxyoxan-2-yl}methoxycarboximidic acid)

Structure for NP0249626 ({6-[11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-6-(propanoyloxy)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-9-yl]-3,4,5-trihydroxyoxan-2-yl}methoxycarboximidic acid)

3D Structure for NP0249626 ({6-[11-chloro-21,23-dihydroxy-12,20-dimethoxy-2,5,16-trimethyl-8-oxo-6-(propanoyloxy)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-9-yl]-3,4,5-trihydroxyoxan-2-yl}methoxycarboximidic acid)