Np mrd loader

Showing NP-Card for Cyanolide A (NP0008989)

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Record Information
Version2.0
Created at2020-12-09 06:27:45 UTC
Updated at2021-07-15 17:01:59 UTC
NP-MRD IDNP0008989
Secondary Accession NumbersNone
Natural Product Identification
Common NameCyanolide A
Provided ByNPAtlasNPAtlas Logo
DescriptionCyanolide A belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Cyanolide A is found in Lyngbya. Cyanolide A was first documented in 2010 (PMID: 20131814). Based on a literature review very few articles have been published on Cyanolide A (PMID: 30883133) (PMID: 27714078) (PMID: 24514754) (PMID: 23962271).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008989 (Cyanolide A)


  Mrv1652307012120303D          

130134  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0008989 (Cyanolide A)

     RDKit          3D

130134  0  0  0  0  0  0  0  0999 V2000
   -0.3127    1.1744    2.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    0.2521    1.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967   -1.1531    2.0196 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5186   -2.1445    1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080   -1.7374    0.5524 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0008989 (Cyanolide A)


  Mrv1652307012120303D          

130134  0  0  0  0            999 V2000
   -0.3127    1.1744    2.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    0.2521    1.4105 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5967   -1.1531    2.0196 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5186   -2.1445    1.4496 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6080   -1.7374    0.5524 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8760   -1.3153    1.2533 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0014   -1.2234    0.2703 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9472   -0.2705    0.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857   -0.8333    0.9069 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3576   -0.6976    2.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0275    0.6086    2.6644 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9377    1.6169    1.9977 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6099    2.3995    2.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.7659    2.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9844    0.8760    1.1970 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6810    1.8214    0.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    1.8521    0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3733    0.8672   -0.1958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5673   -0.0933   -0.0869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5236    0.4307    0.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7234    0.7573    0.1666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8229    2.1721    0.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8849    2.6520   -0.5217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2144    2.1059   -0.0475 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2023    2.5004   -0.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2231    3.2088   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1398    0.5933   -0.0689 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3020    0.0274    0.3945 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8321   -0.8010   -0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9477    0.2419    0.8338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9824   -1.1150    0.9961 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0781   -1.4477    0.3708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1969   -2.4380   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1087   -1.3848    1.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -1.8841   -0.2311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0485   -2.9743    0.4647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4695   -2.6072    1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710   -3.4774    2.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7349   -1.5057    1.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230   -0.9322   -0.6246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189   -0.9337   -0.4567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356    1.8751    1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611    0.6322    2.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    1.8106    2.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    0.2230    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134    0.6236    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161   -0.9393    3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   -2.6854    2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813   -2.9085    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383   -2.7056    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1016   -2.1102    1.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309   -0.3879    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5519   -2.2130    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485   -1.9454    0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878    0.8528    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1525    0.7099    3.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3873    2.2881    1.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7257    4.1367    1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0058    4.2859    3.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    3.9933    2.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7054    0.3980    1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1432    2.1145    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4736    2.6867    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5754    0.9328    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1649    0.3503   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0210   -1.4595   -1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5200   -2.0871   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3686   -0.3177   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -0.5923   -2.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241    0.3288   -2.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    0.8035   -1.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4469   -2.1869   -2.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -3.1109   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7409   -2.5588   -2.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8541   -0.8944   -2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    1.4964   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060    1.4882   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -0.4076   -1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -0.8966   -3.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2963   -0.5849   -4.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7397    1.8433   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0028   -0.1309   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7155    0.5166   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7546    2.3580   -1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9035    3.7444   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8307    4.1215    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53130  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008989

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]3([H])O[C@@]([H])(C([H])([H])C(=O)O[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]4([H])O[C@@]([H])(C([H])([H])C(=O)O[C@]([H])(C([H])([H])C([H])([H])[H])C3([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]3([H])OC([H])([H])[H])C4([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]1([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O16/c1-13-23-15-25-17-29(57-39-37(49-11)35(47-9)27(45-7)21-51-39)41(3,4)32(53-25)20-34(44)56-24(14-2)16-26-18-30(42(5,6)31(54-26)19-33(43)55-23)58-40-38(50-12)36(48-10)28(46-8)22-52-40/h23-32,35-40H,13-22H2,1-12H3/t23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,35+,36+,37-,38-,39+,40+/m1/s1

> <INCHI_KEY>
DLSUXMZHOIJLGM-MNCMQQDLSA-N

> <FORMULA>
C42H72O16

> <MOLECULAR_WEIGHT>
833.022

> <EXACT_MASS>
832.482036238

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
91.28983228661357

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5R,7R,9S,11S,15R,17R,19S)-5,15-diethyl-10,10,20,20-tetramethyl-9,19-bis({[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy})-4,14,21,22-tetraoxatricyclo[15.3.1.1^{7,11}]docosane-3,13-dione

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
4.022238866666665

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.264806658103717

> <JCHEM_POLAR_SURFACE_AREA>
163.35999999999999

> <JCHEM_REFRACTIVITY>
205.8664

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,7R,9S,11S,15R,17R,19S)-5,15-diethyl-10,10,20,20-tetramethyl-9,19-bis({[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy})-4,14,21,22-tetraoxatricyclo[15.3.1.1^{7,11}]docosane-3,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008989 (Cyanolide A)

     RDKit          3D

130134  0  0  0  0  0  0  0  0999 V2000
   -0.3127    1.1744    2.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    0.2521    1.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967   -1.1531    2.0196 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5186   -2.1445    1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080   -1.7374    0.5524 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8760   -1.3153    1.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -1.2234    0.2703 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9472   -0.2705    0.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857   -0.8333    0.9069 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3576   -0.6976    2.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0275    0.6086    2.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9377    1.6169    1.9977 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6099    2.3995    2.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.7659    2.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9844    0.8760    1.1970 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0008989 (Cyanolide A)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.313   1.174   2.094  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.681   0.252   1.411  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.597  -1.153   2.020  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.519  -2.144   1.450  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.608  -1.737   0.552  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.876  -1.315   1.253  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.001  -1.223   0.270  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.947  -0.271   0.624  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.186  -0.833   0.907  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.358  -0.698   2.307  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.027   0.609   2.664  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.938   1.617   1.998  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.610   2.400   2.922  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.400   3.766   2.730  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.984   0.876   1.197  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.681   1.821   0.431  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.031   1.852   0.763  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.352  -0.167   0.269  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.341  -1.171   0.120  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.810  -1.233  -1.188  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.561  -0.949  -1.128  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.519   0.017  -1.828  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.710  -2.272  -1.906  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.179  -0.467  -1.329  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.985   1.014  -1.441  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.105   1.289  -2.615  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.798   1.444  -3.691  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.775   1.354  -2.503  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.300   0.482  -2.517  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.647  -0.085  -3.874  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.011   0.936  -4.898  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.464   1.091  -1.803  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.443   0.198  -1.184  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.373   0.867  -0.196  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.567  -0.093  -0.087  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.524   0.431   0.784  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.723   0.757   0.167  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.823   2.172   0.207  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.885   2.652  -0.522  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.214   2.106  -0.048  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.202   2.500  -0.930  0.00  0.00           O+0
HETATM   42  C   UNK     0     -11.223   3.209  -0.296  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.140   0.593  -0.069  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.302   0.027   0.395  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.832  -0.801  -0.609  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.948   0.242   0.834  0.00  0.00           C+0
HETATM   47  O   UNK     0      -7.982  -1.115   0.996  0.00  0.00           O+0
HETATM   48  C   UNK     0      -8.188  -1.553   2.276  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.078  -1.448   0.371  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.197  -2.438  -0.003  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.109  -1.385   1.890  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.810  -1.884  -0.231  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.049  -2.974   0.465  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.470  -2.607   1.782  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.771  -3.477   2.697  0.00  0.00           O+0
HETATM   56  O   UNK     0      -0.735  -1.506   1.958  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.923  -0.932  -0.625  0.00  0.00           O+0
HETATM   58  O   UNK     0       2.219  -0.934  -0.457  0.00  0.00           O+0
HETATM   59  H   UNK     0      -0.736   1.875   1.346  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.061   0.632   2.685  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.291   1.811   2.802  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.418   0.223   0.336  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.713   0.624   1.497  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.816  -0.939   3.122  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.976  -2.685   2.352  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.881  -2.909   0.905  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.938  -2.706   0.028  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.102  -2.110   1.998  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.831  -0.388   1.809  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.552  -2.213   0.316  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.149  -1.945   0.761  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.988   0.853   2.391  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.152   0.710   3.751  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.387   2.288   1.317  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.726   4.137   1.753  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.006   4.286   3.494  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.322   3.993   2.942  0.00  0.00           H+0
HETATM   78  H   UNK     0       9.705   0.398   1.871  0.00  0.00           H+0
HETATM   79  H   UNK     0      11.143   2.115   1.819  0.00  0.00           H+0
HETATM   80  H   UNK     0      11.474   2.687   0.158  0.00  0.00           H+0
HETATM   81  H   UNK     0      11.575   0.933   0.469  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.165   0.350  -0.674  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.021  -1.460  -1.926  0.00  0.00           H+0
HETATM   84  H   UNK     0      10.520  -2.087  -1.220  0.00  0.00           H+0
HETATM   85  H   UNK     0      10.369  -0.318  -1.397  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.443  -0.592  -2.071  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.124   0.329  -2.797  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.867   0.804  -1.155  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.447  -2.187  -2.726  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.954  -3.111  -1.216  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.741  -2.559  -2.386  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.854  -0.894  -2.336  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.594   1.496  -0.522  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.006   1.488  -1.554  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.001  -0.408  -1.918  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.367  -0.897  -3.732  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.296  -0.585  -4.236  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.121   1.226  -5.535  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.360   1.904  -4.484  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.745   0.534  -5.659  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.103   1.833  -1.057  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.011   1.717  -2.572  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.123  -0.164  -2.019  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.945   0.942   0.810  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.740   1.843  -0.581  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.003  -0.131  -1.092  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.715   0.517  -0.911  0.00  0.00           H+0
HETATM  108  H   UNK     0      -7.755   2.358  -1.587  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.904   3.744  -0.387  0.00  0.00           H+0
HETATM  110  H   UNK     0      -9.483   2.459   0.957  0.00  0.00           H+0
HETATM  111  H   UNK     0     -10.831   4.122   0.188  0.00  0.00           H+0
HETATM  112  H   UNK     0     -12.001   3.432  -1.058  0.00  0.00           H+0
HETATM  113  H   UNK     0     -11.682   2.569   0.498  0.00  0.00           H+0
HETATM  114  H   UNK     0      -8.891   0.277  -1.097  0.00  0.00           H+0
HETATM  115  H   UNK     0     -11.058  -0.217  -1.531  0.00  0.00           H+0
HETATM  116  H   UNK     0     -11.749  -1.321  -0.251  0.00  0.00           H+0
HETATM  117  H   UNK     0     -10.102  -1.612  -0.869  0.00  0.00           H+0
HETATM  118  H   UNK     0      -8.099   0.705   1.833  0.00  0.00           H+0
HETATM  119  H   UNK     0      -9.151  -1.202   2.706  0.00  0.00           H+0
HETATM  120  H   UNK     0      -8.152  -2.677   2.248  0.00  0.00           H+0
HETATM  121  H   UNK     0      -7.322  -1.249   2.900  0.00  0.00           H+0
HETATM  122  H   UNK     0      -5.843  -1.963  -0.758  0.00  0.00           H+0
HETATM  123  H   UNK     0      -4.738  -3.318  -0.531  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.790  -2.747   0.859  0.00  0.00           H+0
HETATM  125  H   UNK     0      -5.080  -0.855   2.138  0.00  0.00           H+0
HETATM  126  H   UNK     0      -4.239  -2.380   2.345  0.00  0.00           H+0
HETATM  127  H   UNK     0      -3.336  -0.748   2.305  0.00  0.00           H+0
HETATM  128  H   UNK     0      -3.107  -2.389  -1.216  0.00  0.00           H+0
HETATM  129  H   UNK     0      -2.595  -3.942   0.463  0.00  0.00           H+0
HETATM  130  H   UNK     0      -1.163  -3.188  -0.207  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3   62   63                                             
CONECT    3    2    4   56   64                                             
CONECT    4    3    5   65   66                                             
CONECT    5    4    6   58   67                                             
CONECT    6    5    7   68   69                                             
CONECT    7    6    8   21   70                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   18   71                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   72   73                                             
CONECT   12   11   13   15   74                                             
CONECT   13   12   14                                                       
CONECT   14   13   75   76   77                                             
CONECT   15   12   16   18   78                                             
CONECT   16   15   17                                                       
CONECT   17   16   79   80   81                                             
CONECT   18   15   19    9   82                                             
CONECT   19   18   20                                                       
CONECT   20   19   83   84   85                                             
CONECT   21    7   22   23   24                                             
CONECT   22   21   86   87   88                                             
CONECT   23   21   89   90   91                                             
CONECT   24   21   25   58   92                                             
CONECT   25   24   26   93   94                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   32   95                                             
CONECT   30   29   31   96   97                                             
CONECT   31   30   98   99  100                                             
CONECT   32   29   33  101  102                                             
CONECT   33   32   34   57  103                                             
CONECT   34   33   35  104  105                                             
CONECT   35   34   36   49  106                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   46  107                                             
CONECT   38   37   39                                                       
CONECT   39   38   40  108  109                                             
CONECT   40   39   41   43  110                                             
CONECT   41   40   42                                                       
CONECT   42   41  111  112  113                                             
CONECT   43   40   44   46  114                                             
CONECT   44   43   45                                                       
CONECT   45   44  115  116  117                                             
CONECT   46   43   47   37  118                                             
CONECT   47   46   48                                                       
CONECT   48   47  119  120  121                                             
CONECT   49   35   50   51   52                                             
CONECT   50   49  122  123  124                                             
CONECT   51   49  125  126  127                                             
CONECT   52   49   53   57  128                                             
CONECT   53   52   54  129  130                                             
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54    3                                                       
CONECT   57   52   33                                                       
CONECT   58   24    5                                                       
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    2                                                            
CONECT   63    2                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    4                                                            
CONECT   67    5                                                            
CONECT   68    6                                                            
CONECT   69    6                                                            
CONECT   70    7                                                            
CONECT   71    9                                                            
CONECT   72   11                                                            
CONECT   73   11                                                            
CONECT   74   12                                                            
CONECT   75   14                                                            
CONECT   76   14                                                            
CONECT   77   14                                                            
CONECT   78   15                                                            
CONECT   79   17                                                            
CONECT   80   17                                                            
CONECT   81   17                                                            
CONECT   82   18                                                            
CONECT   83   20                                                            
CONECT   84   20                                                            
CONECT   85   20                                                            
CONECT   86   22                                                            
CONECT   87   22                                                            
CONECT   88   22                                                            
CONECT   89   23                                                            
CONECT   90   23                                                            
CONECT   91   23                                                            
CONECT   92   24                                                            
CONECT   93   25                                                            
CONECT   94   25                                                            
CONECT   95   29                                                            
CONECT   96   30                                                            
CONECT   97   30                                                            
CONECT   98   31                                                            
CONECT   99   31                                                            
CONECT  100   31                                                            
CONECT  101   32                                                            
CONECT  102   32                                                            
CONECT  103   33                                                            
CONECT  104   34                                                            
CONECT  105   34                                                            
CONECT  106   35                                                            
CONECT  107   37                                                            
CONECT  108   39                                                            
CONECT  109   39                                                            
CONECT  110   40                                                            
CONECT  111   42                                                            
CONECT  112   42                                                            
CONECT  113   42                                                            
CONECT  114   43                                                            
CONECT  115   45                                                            
CONECT  116   45                                                            
CONECT  117   45                                                            
CONECT  118   46                                                            
CONECT  119   48                                                            
CONECT  120   48                                                            
CONECT  121   48                                                            
CONECT  122   50                                                            
CONECT  123   50                                                            
CONECT  124   50                                                            
CONECT  125   51                                                            
CONECT  126   51                                                            
CONECT  127   51                                                            
CONECT  128   52                                                            
CONECT  129   53                                                            
CONECT  130   53                                                            
MASTER        0    0    0    0    0    0    0    0  130    0  268    0
END
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3D PDB for NP0008989 (Cyanolide A)

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SMILES for NP0008989 (Cyanolide A)
[H]C([H])([H])O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]3([H])O[C@@]([H])(C([H])([H])C(=O)O[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@@]4([H])O[C@@]([H])(C([H])([H])C(=O)O[C@]([H])(C([H])([H])C([H])([H])[H])C3([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]3([H])OC([H])([H])[H])C4([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]1([H])OC([H])([H])[H]
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INCHI for NP0008989 (Cyanolide A)
InChI=1S/C42H72O16/c1-13-23-15-25-17-29(57-39-37(49-11)35(47-9)27(45-7)21-51-39)41(3,4)32(53-25)20-34(44)56-24(14-2)16-26-18-30(42(5,6)31(54-26)19-33(43)55-23)58-40-38(50-12)36(48-10)28(46-8)22-52-40/h23-32,35-40H,13-22H2,1-12H3/t23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,35+,36+,37-,38-,39+,40+/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC42H72O16
Average Mass833.0220 Da
Monoisotopic Mass832.48204 Da
IUPAC Name(1S,5R,7R,9S,11S,15R,17R,19S)-5,15-diethyl-10,10,20,20-tetramethyl-9,19-bis({[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy})-4,14,21,22-tetraoxatricyclo[15.3.1.1^{7,11}]docosane-3,13-dione
Traditional Name(1S,5R,7R,9S,11S,15R,17R,19S)-5,15-diethyl-10,10,20,20-tetramethyl-9,19-bis({[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxy})-4,14,21,22-tetraoxatricyclo[15.3.1.1^{7,11}]docosane-3,13-dione
CAS Registry NumberNot Available
SMILES
CC[C@@H]1C[C@@H]2C[C@H](O[C@@H]3OC[C@@H](OC)[C@H](OC)[C@H]3OC)C(C)(C)[C@H](CC(=O)O[C@H](CC)C[C@@H]3C[C@H](O[C@@H]4OC[C@@H](OC)[C@H](OC)[C@H]4OC)C(C)(C)[C@H](CC(=O)O1)O3)O2
InChI Identifier
InChI=1S/C42H72O16/c1-13-23-15-25-17-29(57-39-37(49-11)35(47-9)27(45-7)21-51-39)41(3,4)32(53-25)20-34(44)56-24(14-2)16-26-18-30(42(5,6)31(54-26)19-33(43)55-23)58-40-38(50-12)36(48-10)28(46-8)22-52-40/h23-32,35-40H,13-22H2,1-12H3/t23-,24-,25-,26-,27-,28-,29+,30+,31+,32+,35+,36+,37-,38-,39+,40+/m1/s1
InChI KeyDLSUXMZHOIJLGM-MNCMQQDLSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
LyngbyaNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassMacrolides and analogues  
Sub ClassNot Available
Direct ParentMacrolides and analogues  
Alternative Parents
Substituents
  • Macrolide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Dialkyl ether
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.74ALOGPS
logP4.02ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area163.36 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity205.87 m³·mol⁻¹ChemAxon
Polarizability91.29 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA003734  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24675873  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound46186625  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Pereira AR, McCue CF, Gerwick WH: Cyanolide A, a glycosidic macrolide with potent Molluscicidal activity from the Papua New Guinea cyanobacterium Lyngbya bouillonii. J Nat Prod. 2010 Feb 26;73(2):217-20. doi: 10.1021/np9008128. [PubMed:20131814  ] 
  2. Che W, Li YZ, Liu JC, Zhu SF, Xie JH, Zhou QL: Stereodiverse Iterative Synthesis of 1,3-Polyol Arrays through Asymmetric Catalytic Hydrogenation. Formal Total Synthesis of (-)-Cyanolide A. Org Lett. 2019 Apr 5;21(7):2369-2373. doi: 10.1021/acs.orglett.9b00650. Epub 2019 Mar 18. [PubMed:30883133  ] 
  3. Lee K, Lanier ML, Kwak JH, Kim H, Hong J: Advances in the synthesis of glycosidic macrolides: clavosolides A-D and cyanolide A. Nat Prod Rep. 2016 Nov 23;33(12):1393-1424. doi: 10.1039/c6np00073h. [PubMed:27714078  ] 
  4. Dechert-Schmitt AM, Schmitt DC, Gao X, Itoh T, Krische MJ: Polyketide construction via hydrohydroxyalkylation and related alcohol C-H functionalizations: reinventing the chemistry of carbonyl addition. Nat Prod Rep. 2014 Apr;31(4):504-13. doi: 10.1039/c3np70076c. Epub 2014 Feb 11. [PubMed:24514754  ] 
  5. Tay GC, Gesinski MR, Rychnovsky SD: Formation of highly substituted tetrahydropyranones: application to the total synthesis of cyanolide A. Org Lett. 2013 Sep 6;15(17):4536-9. doi: 10.1021/ol402095g. Epub 2013 Aug 20. [PubMed:23962271  ]