NP-MRD: Showing NP-Card for [(12e,25e)-16,21,33,36-tetrabromo-4,11,13,26,29-pentahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaen-20-yl]oxidanesulfonic acid (NP0185995)

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Record Information

Version

2.0

Created at

2022-09-04 01:38:52 UTC

Updated at

2022-09-04 01:38:52 UTC

NP-MRD ID

NP0185995

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(12e,25e)-16,21,33,36-tetrabromo-4,11,13,26,29-pentahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaen-20-yl]oxidanesulfonic acid

Description

Bastadin 26 belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. [(12e,25e)-16,21,33,36-tetrabromo-4,11,13,26,29-pentahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaen-20-yl]oxidanesulfonic acid is found in Ianthella flabelliformis. [(12e,25e)-16,21,33,36-tetrabromo-4,11,13,26,29-pentahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaen-20-yl]oxidanesulfonic acid was first documented in 2010 (PMID: 20575589). Based on a literature review very few articles have been published on bastadin 26.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042203382D          

 56 60  0  0  0  0            999 V2000
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   -0.7198    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 43 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 37 38  1  0
 12 11  1  0
 51 53  1  0
 11 10  2  0
 20 14  1  0
 38 32  2  0
 45 40  1  0
 55 82  1  0
 56 83  1  0
 56 84  1  0
  9 58  1  0
  4 57  1  0
 17 60  1  0
 19 61  1  0
 22 62  1  1
 23 63  1  0
 26 64  1  0
 28 65  1  0
 30 66  1  0
 30 67  1  0
 31 68  1  0
 31 69  1  0
 33 70  1  0
 34 71  1  0
 36 72  1  0
 41 74  1  0
 42 75  1  0
 44 76  1  0
 47 77  1  1
 48 78  1  0
 49 79  1  0
 49 80  1  0
 52 81  1  0
 38 73  1  0
 11 59  1  0
M  END


  Mrv1652309042203382D          

 56 60  0  0  0  0            999 V2000
   -2.7891    1.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    1.3296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562    0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720    2.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392    1.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744   -0.0833    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1088   -0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115   -0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198    0.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070    1.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0531    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061    1.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478    0.9173    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5111    2.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121    3.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0539    2.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324    3.3499    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3465    3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2307    4.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1971    3.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758    4.0764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    4.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0356    3.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027    3.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8067    2.7041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4371    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8939    1.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1126    0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5344   -0.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048   -0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242   -1.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652   -0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8735   -0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8780   -1.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319   -2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3311   -3.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -3.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729   -3.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739   -2.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5789   -1.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5372   -1.0939    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0385   -3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -4.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1879   -3.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494   -3.2577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -2.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -3.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9479   -2.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155   -2.8272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -2.5444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4911   -1.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  4  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 50 49  1  4  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 53 56  1  0  0  0  0
 10 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0185995

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O\N=C1/CC2=CC(Br)=C(OS(O)(=O)=O)C(OC3=C(Br)C=C(C=C3Br)C(O)\C(=N/O)C(O)=NCCC3=CC=C(O)C(OC4=CC=C(C=C4Br)C(O)CN=C1O)=C3)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C34H28Br4N4O13S/c35-19-11-17-2-4-26(19)53-27-9-15(1-3-24(27)43)5-6-39-34(47)29(42-49)30(45)18-12-21(37)31(22(38)13-18)54-28-10-16(7-20(36)32(28)55-56(50,51)52)8-23(41-48)33(46)40-14-25(17)44/h1-4,7,9-13,25,30,43-45,48-49H,5-6,8,14H2,(H,39,47)(H,40,46)(H,50,51,52)/b41-23+,42-29+

> <INCHI_KEY>
ULPCUXOFORECAE-ONZSAZKHSA-N

> <FORMULA>
C34H28Br4N4O13S

> <MOLECULAR_WEIGHT>
1052.29

> <EXACT_MASS>
1047.81071

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
81.93251904924169

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(12E,25E)-16,21,33,36-tetrabromo-4,11,13,26,29-pentahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2^{14,17}.1^{3,7}.1^{19,23}]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaen-20-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
6.275277312922677

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3201344568816444

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.865828156426292

> <JCHEM_PKA_STRONGEST_BASIC>
0.7872212225473756

> <JCHEM_POLAR_SURFACE_AREA>
273.10999999999996

> <JCHEM_REFRACTIVITY>
213.63909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(12E,25E)-16,21,33,36-tetrabromo-4,11,13,26,29-pentahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2^{14,17}.1^{3,7}.1^{19,23}]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaen-20-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0      -5.206   2.467   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0      -3.666   2.482   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -3.652   0.942   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.681   4.022   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -2.126   2.497   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.344   1.170   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.146  -0.163   0.000  0.00  0.00           C+0
HETATM    8 Br   UNK     0      -3.685  -0.155   0.000  0.00  0.00          Br+0
HETATM    9  C   UNK     0      -1.358  -1.503   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.203  -1.548   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.955  -0.173   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.224   1.228   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.946   2.674   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.966   3.933   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.371   3.250   0.000  0.00  0.00           C+0
HETATM   16 Br   UNK     0       3.449   1.712   0.000  0.00  0.00          Br+0
HETATM   17  C   UNK     0       4.687   4.063   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.689   5.627   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.283   6.330   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.967   5.506   0.000  0.00  0.00           C+0
HETATM   21 Br   UNK     0       0.620   6.253   0.000  0.00  0.00          Br+0
HETATM   22  C   UNK     0       6.247   6.055   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.031   7.580   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.835   6.076   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       7.982   7.609   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       6.727   8.503   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.400   5.751   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.898   7.208   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      10.839   5.048   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      12.016   3.959   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.869   2.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.582   1.218   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.144   1.174   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.931  -0.166   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.129  -1.500   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.912  -2.826   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.562  -1.558   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.831  -0.157   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.839  -3.004   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.820  -4.262   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.818  -5.836   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.503  -6.660   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.096  -5.956   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.098  -4.392   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.414  -3.580   0.000  0.00  0.00           C+0
HETATM   46 Br   UNK     0      10.336  -2.042   0.000  0.00  0.00          Br+0
HETATM   47  C   UNK     0       7.538  -6.385   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.755  -7.909   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.951  -6.406   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       4.386  -6.081   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       2.946  -5.377   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.076  -6.648   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.769  -4.289   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0       0.589  -5.277   0.000  0.00  0.00           N+0
HETATM   55  O   UNK     0      -0.858  -4.750   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       0.917  -2.960   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   56                                                  
CONECT   11   10   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   14   21                                                  
CONECT   21   20                                                            
CONECT   22   18   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37   32                                                       
CONECT   39   37   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   47                                                  
CONECT   44   43   45                                                       
CONECT   45   44   40   46                                                  
CONECT   46   45                                                            
CONECT   47   43   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   53   10                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₂₈Br₄N₄O₁₃S

Average Mass

1052.2900 Da

Monoisotopic Mass

1047.81071 Da

IUPAC Name

[(12E,25E)-16,21,33,36-tetrabromo-4,11,13,26,29-pentahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2^{14,17}.1^{3,7}.1^{19,23}]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaen-20-yl]oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

O\N=C1/CC2=CC(Br)=C(OS(O)(=O)=O)C(OC3=C(Br)C=C(C=C3Br)C(O)\C(=N/O)C(O)=NCCC3=CC=C(O)C(OC4=CC=C(C=C4Br)C(O)CN=C1O)=C3)=C2

InChI Identifier

InChI=1S/C34H28Br4N4O13S/c35-19-11-17-2-4-26(19)53-27-9-15(1-3-24(27)43)5-6-39-34(47)29(42-49)30(45)18-12-21(37)31(22(38)13-18)54-28-10-16(7-20(36)32(28)55-56(50,51)52)8-23(41-48)33(46)40-14-25(17)44/h1-4,7,9-13,25,30,43-45,48-49H,5-6,8,14H2,(H,39,47)(H,40,46)(H,50,51,52)/b41-23+,42-29+

InChI Key

ULPCUXOFORECAE-ONZSAZKHSA-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
Ianthella flabelliformis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Oxyneolignan skeleton
Macrolactam
Diaryl ether
Arylsulfate
Phenol
1-hydroxy-2-unsubstituted benzenoid
Aryl halide
Aryl bromide
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Carboxylic acid derivative
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Oxime
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organohalogen compound
Organic oxide
Organobromide
Organonitrogen compound
Organooxygen compound
Alcohol
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
logP	6.28	ChemAxon
pKa (Strongest Acidic)	-2.9	ChemAxon
pKa (Strongest Basic)	0.79	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	273.11 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	213.64 m³·mol⁻¹	ChemAxon
Polarizability	81.93 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	No	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

25028400

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46848335

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Carroll AR, Kaiser SM, Davis RA, Moni RW, Hooper JN, Quinn RJ: A bastadin with potent and selective delta-opioid receptor binding affinity from the Australian sponge Ianthella flabelliformis. J Nat Prod. 2010 Jun 25;73(6):1173-6. doi: 10.1021/np100010z. [PubMed:20575589 ]
LOTUS database [Link]

Showing NP-Card for [(12e,25e)-16,21,33,36-tetrabromo-4,11,13,26,29-pentahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaen-20-yl]oxidanesulfonic acid (NP0185995)

MOL for NP0185995 ([(12e,25e)-16,21,33,36-tetrabromo-4,11,13,26,29-pentahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaen-20-yl]oxidanesulfonic acid)

3D MOL for NP0185995 ([(12e,25e)-16,21,33,36-tetrabromo-4,11,13,26,29-pentahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaen-20-yl]oxidanesulfonic acid)

3D SDF for NP0185995 ([(12e,25e)-16,21,33,36-tetrabromo-4,11,13,26,29-pentahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaen-20-yl]oxidanesulfonic acid)

3D-SDF for NP0185995 ([(12e,25e)-16,21,33,36-tetrabromo-4,11,13,26,29-pentahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaen-20-yl]oxidanesulfonic acid)

PDB for NP0185995 ([(12e,25e)-16,21,33,36-tetrabromo-4,11,13,26,29-pentahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaen-20-yl]oxidanesulfonic acid)

3D PDB for NP0185995 ([(12e,25e)-16,21,33,36-tetrabromo-4,11,13,26,29-pentahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaen-20-yl]oxidanesulfonic acid)

SMILES for NP0185995 ([(12e,25e)-16,21,33,36-tetrabromo-4,11,13,26,29-pentahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaen-20-yl]oxidanesulfonic acid)

INCHI for NP0185995 ([(12e,25e)-16,21,33,36-tetrabromo-4,11,13,26,29-pentahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaen-20-yl]oxidanesulfonic acid)

Structure for NP0185995 ([(12e,25e)-16,21,33,36-tetrabromo-4,11,13,26,29-pentahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaen-20-yl]oxidanesulfonic acid)

3D Structure for NP0185995 ([(12e,25e)-16,21,33,36-tetrabromo-4,11,13,26,29-pentahydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.2¹⁴,¹⁷.1³,⁷.1¹⁹,²³]octatriaconta-1(32),3(38),4,6,10,14,16,19(35),20,22,26,30,33,36-tetradecaen-20-yl]oxidanesulfonic acid)