Np mrd loader

Showing NP-Card for Papulacandin B (NP0021080)

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Record Information
Version2.0
Created at2021-01-06 06:22:32 UTC
Updated at2021-07-15 17:35:24 UTC
NP-MRD IDNP0021080
Secondary Accession NumbersNone
Natural Product Identification
Common NamePapulacandin B
Provided ByNPAtlasNPAtlas Logo
Description Papulacandin B is found in Arthrinium phaeospermum and Papularia sphaerosperma. Papulacandin B was first documented in 1977 (PMID: 324958). Based on a literature review very few articles have been published on Papulacandin B.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0021080 (Papulacandin B)


  Mrv1652307042107573D          

128131  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0021080 (Papulacandin B)

     RDKit          3D

128131  0  0  0  0  0  0  0  0999 V2000
    6.6725   -0.7188   -2.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5107   -1.5825   -1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552   -2.8078   -2.5334 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2718   -2.4389   -3.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314   -3.8708   -2.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -3.4673   -1.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -3.0152   -3.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0021080 (Papulacandin B)


  Mrv1652307042107573D          

128131  0  0  0  0            999 V2000
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    0.8075    5.9600    2.9843 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4308    6.8686    3.8298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739    6.6953    2.2237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3674    6.8325    3.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0438    5.7755    0.9855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949    1.6713   -0.5650 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6705    1.3966   -1.0775 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8792    0.0102   -0.9435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043    1.3272    0.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7592    0.1323    0.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9966   -0.7381    1.4294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2466   -0.1675    2.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363   -0.7113    4.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6481    1.9630    3.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8094    3.3135    3.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011    1.1880    2.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758    2.4322    0.5256 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.5077   -0.7482   -1.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0808   -1.0052   -3.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866   -0.9745   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746   -1.8587   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -3.2616   -2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6508   -3.2078   -4.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2719   -2.4546   -4.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800   -1.4138   -4.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9539   -4.1732   -1.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411   -4.7507   -2.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1196   -2.5794   -1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459   -4.2829   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198   -2.1569   -3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -4.5175   -2.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -2.3646   -5.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -4.7822   -3.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6696   -5.6694   -4.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1759   -5.7689   -3.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147   -2.5921   -6.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095   -4.1714   -8.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2327   -3.7995   -5.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5536   -0.4168   -6.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308    0.1124   -3.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9711    1.8787   -5.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6101    3.6359   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3323    4.9980   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    6.4820    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    5.0191    1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389    6.0986    3.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675    1.8673    4.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    0.3553    2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2312   -3.0353    5.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753   -4.1621    2.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -5.3601    5.6775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -6.4721    4.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0021080

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=C1[H])C([H])([H])O[C@]21O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C(=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H64O17/c1-5-28(3)17-11-9-12-18-29(4)33(51)20-14-10-16-22-38(54)62-44-43(35(25-48)64-47(45(44)58)39-30(26-60-47)23-32(50)24-34(39)52)63-46-42(57)41(56)40(55)36(61-46)27-59-37(53)21-15-8-7-13-19-31(49)6-2/h7-10,12-16,18-19,21-24,28,31,33,35-36,40-46,48-52,55-58H,5-6,11,17,20,25-27H2,1-4H3/b8-7+,12-9+,14-10+,19-13+,21-15+,22-16+,29-18+/t28-,31+,33-,35+,36+,40+,41-,42-,43-,44+,45+,46-,47-/m0/s1

> <INCHI_KEY>
UJLFRJFJTPPIOK-YYQKDXRWSA-N

> <FORMULA>
C47H64O17

> <MOLECULAR_WEIGHT>
901.012

> <EXACT_MASS>
900.414350601

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
95.16694345916478

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3'R,4'S,5'S,6'R)-3',5,7-trihydroxy-6'-(hydroxymethyl)-5'-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E,4E,6E,8R)-8-hydroxydeca-2,4,6-trienoyl]oxy}methyl)oxan-2-yl]oxy}-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
4.938787796666665

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.23225336394483

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.557494781645966

> <JCHEM_PKA_STRONGEST_BASIC>
-1.323667360651

> <JCHEM_POLAR_SURFACE_AREA>
271.59

> <JCHEM_REFRACTIVITY>
239.53250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3'R,4'S,5'S,6'R)-3',5,7-trihydroxy-6'-(hydroxymethyl)-5'-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E,4E,6E,8R)-8-hydroxydeca-2,4,6-trienoyl]oxy}methyl)oxan-2-yl]oxy}-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0021080 (Papulacandin B)

     RDKit          3D

128131  0  0  0  0  0  0  0  0999 V2000
    6.6725   -0.7188   -2.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5107   -1.5825   -1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552   -2.8078   -2.5334 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2718   -2.4389   -3.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314   -3.8708   -2.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -3.4673   -1.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -3.0152   -3.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188   -3.6685   -3.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991   -3.2364   -4.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4759   -3.8832   -5.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776   -5.0611   -4.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1892   -3.3948   -6.2348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2538   -4.4619   -7.1343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048   -2.9517   -5.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   -1.8515   -4.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873   -0.6485   -5.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0021080 (Papulacandin B)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       6.673  -0.719  -2.072  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.511  -1.583  -1.643  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.455  -2.808  -2.533  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.272  -2.439  -3.958  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.531  -3.871  -2.012  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.119  -3.467  -1.828  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.405  -3.015  -3.035  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.319  -3.668  -3.442  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.599  -3.236  -4.633  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.476  -3.883  -5.030  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.978  -5.061  -4.281  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.189  -3.395  -6.235  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.254  -4.462  -7.134  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.605  -2.952  -5.889  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.581  -1.851  -4.891  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.087  -0.649  -5.081  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.013   0.367  -4.037  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.484   1.573  -4.139  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.371   2.547  -3.040  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.825   3.715  -3.127  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.752   2.223  -1.849  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.588   3.090  -0.740  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.053   3.176  -0.625  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.768   3.742   0.590  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.118   4.852   0.506  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.261   4.604   1.170  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.811   5.554   1.906  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.140   5.198   2.549  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.111   4.112   3.405  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.822   2.841   2.959  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.587   2.586   1.752  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.768   1.687   3.887  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.478   0.494   3.397  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.427  -0.634   4.315  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.132  -1.845   3.840  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.054  -3.042   4.671  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.751  -4.176   4.062  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.653  -5.433   4.840  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.055  -6.467   4.016  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.257  -5.645   5.386  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.269  -6.950   6.154  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.808   5.960   2.984  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.431   6.869   3.830  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.274   6.695   2.224  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.367   6.832   3.070  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.641   6.044   0.946  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.044   5.776   0.986  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.695   1.671  -0.565  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.671   1.397  -1.077  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.879   0.010  -0.944  0.00  0.00           O+0
HETATM   51  O   UNK     0      -0.904   1.327   0.743  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.241   1.377   1.099  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.759   0.132   0.638  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.997  -0.738   1.429  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.247  -0.168   2.769  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.336  -0.711   4.026  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.588   0.083   5.150  0.00  0.00           C+0
HETATM   58  O   UNK     0      -2.678  -0.490   6.424  0.00  0.00           O+0
HETATM   59  C   UNK     0      -2.741   1.426   4.944  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.648   1.963   3.673  0.00  0.00           C+0
HETATM   61  O   UNK     0      -2.809   3.313   3.537  0.00  0.00           O+0
HETATM   62  C   UNK     0      -2.401   1.188   2.563  0.00  0.00           C+0
HETATM   63  C   UNK     0      -3.076   2.432   0.526  0.00  0.00           C+0
HETATM   64  O   UNK     0      -4.372   1.917   0.278  0.00  0.00           O+0
HETATM   65  H   UNK     0       6.374   0.371  -2.090  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.508  -0.748  -1.326  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.081  -1.005  -3.061  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.587  -0.975  -1.703  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.675  -1.859  -0.584  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.497  -3.262  -2.426  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.651  -3.208  -4.459  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.272  -2.455  -4.487  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.880  -1.414  -4.132  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.954  -4.173  -1.006  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.641  -4.751  -2.700  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.120  -2.579  -1.130  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.546  -4.283  -1.312  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.720  -2.157  -3.606  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.980  -4.518  -2.882  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.975  -2.365  -5.186  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.488  -4.782  -3.340  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.670  -5.669  -4.934  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.176  -5.769  -3.996  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.615  -2.592  -6.716  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.510  -4.171  -8.053  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.233  -3.800  -5.587  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.032  -2.550  -6.836  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.114  -2.056  -3.940  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.554  -0.417  -6.004  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.531   0.112  -3.099  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.971   1.879  -5.046  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.018   4.079  -0.929  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.610   3.636  -1.504  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.332   4.998  -0.603  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.998   6.482   1.314  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.864   5.019   1.726  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.439   6.099   3.140  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.967   1.867   4.929  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.282   0.355   2.331  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.619  -0.513   5.356  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.945  -1.889   2.760  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.231  -3.035   5.730  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.575  -4.162   2.985  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.376  -5.360   5.678  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.065  -6.472   4.028  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.452  -5.774   4.536  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.091  -4.803   5.984  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.745  -7.388   6.239  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.733  -6.763   7.142  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.981  -7.627   5.599  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.442   5.087   3.540  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.897   6.437   4.573  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.125   7.732   2.067  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.134   7.277   3.923  0.00  0.00           H+0
HETATM  115  H   UNK     0      -0.595   6.867   0.154  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.236   5.560   1.937  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.395   1.062  -1.176  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.715   1.552  -2.198  0.00  0.00           H+0
HETATM  119  H   UNK     0       1.480   2.008  -0.679  0.00  0.00           H+0
HETATM  120  H   UNK     0       1.514  -0.317  -1.601  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.897  -0.617   1.224  0.00  0.00           H+0
HETATM  122  H   UNK     0      -2.326  -1.788   1.340  0.00  0.00           H+0
HETATM  123  H   UNK     0      -2.217  -1.775   4.202  0.00  0.00           H+0
HETATM  124  H   UNK     0      -3.622  -0.782   6.684  0.00  0.00           H+0
HETATM  125  H   UNK     0      -2.936   2.060   5.791  0.00  0.00           H+0
HETATM  126  H   UNK     0      -2.990   3.930   4.299  0.00  0.00           H+0
HETATM  127  H   UNK     0      -3.253   3.237   1.272  0.00  0.00           H+0
HETATM  128  H   UNK     0      -4.513   1.237   0.995  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    1    3   68   69                                             
CONECT    3    2    4    5   70                                             
CONECT    4    3   71   72   73                                             
CONECT    5    3    6   74   75                                             
CONECT    6    5    7   76   77                                             
CONECT    7    6    8   78                                                  
CONECT    8    7    9   79                                                  
CONECT    9    8   10   80                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   81   82   83                                             
CONECT   12   10   13   14   84                                             
CONECT   13   12   85                                                       
CONECT   14   12   15   86   87                                             
CONECT   15   14   16   88                                                  
CONECT   16   15   17   89                                                  
CONECT   17   16   18   90                                                  
CONECT   18   17   19   91                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   63   92                                             
CONECT   23   22   24   48   93                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   46   94                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   42   95                                             
CONECT   28   27   29   96   97                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   98                                                  
CONECT   33   32   34   99                                                  
CONECT   34   33   35  100                                                  
CONECT   35   34   36  101                                                  
CONECT   36   35   37  102                                                  
CONECT   37   36   38  103                                                  
CONECT   38   37   39   40  104                                             
CONECT   39   38  105                                                       
CONECT   40   38   41  106  107                                             
CONECT   41   40  108  109  110                                             
CONECT   42   27   43   44  111                                             
CONECT   43   42  112                                                       
CONECT   44   42   45   46  113                                             
CONECT   45   44  114                                                       
CONECT   46   44   47   25  115                                             
CONECT   47   46  116                                                       
CONECT   48   23   49   51  117                                             
CONECT   49   48   50  118  119                                             
CONECT   50   49  120                                                       
CONECT   51   48   52                                                       
CONECT   52   51   53   63   62                                             
CONECT   53   52   54                                                       
CONECT   54   53   55  121  122                                             
CONECT   55   54   56   62                                                  
CONECT   56   55   57  123                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57  124                                                       
CONECT   59   57   60  125                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60  126                                                       
CONECT   62   60   52   55                                                  
CONECT   63   52   64   22  127                                             
CONECT   64   63  128                                                       
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    2                                                            
CONECT   70    3                                                            
CONECT   71    4                                                            
CONECT   72    4                                                            
CONECT   73    4                                                            
CONECT   74    5                                                            
CONECT   75    5                                                            
CONECT   76    6                                                            
CONECT   77    6                                                            
CONECT   78    7                                                            
CONECT   79    8                                                            
CONECT   80    9                                                            
CONECT   81   11                                                            
CONECT   82   11                                                            
CONECT   83   11                                                            
CONECT   84   12                                                            
CONECT   85   13                                                            
CONECT   86   14                                                            
CONECT   87   14                                                            
CONECT   88   15                                                            
CONECT   89   16                                                            
CONECT   90   17                                                            
CONECT   91   18                                                            
CONECT   92   22                                                            
CONECT   93   23                                                            
CONECT   94   25                                                            
CONECT   95   27                                                            
CONECT   96   28                                                            
CONECT   97   28                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   34                                                            
CONECT  101   35                                                            
CONECT  102   36                                                            
CONECT  103   37                                                            
CONECT  104   38                                                            
CONECT  105   39                                                            
CONECT  106   40                                                            
CONECT  107   40                                                            
CONECT  108   41                                                            
CONECT  109   41                                                            
CONECT  110   41                                                            
CONECT  111   42                                                            
CONECT  112   43                                                            
CONECT  113   44                                                            
CONECT  114   45                                                            
CONECT  115   46                                                            
CONECT  116   47                                                            
CONECT  117   48                                                            
CONECT  118   49                                                            
CONECT  119   49                                                            
CONECT  120   50                                                            
CONECT  121   54                                                            
CONECT  122   54                                                            
CONECT  123   56                                                            
CONECT  124   58                                                            
CONECT  125   59                                                            
CONECT  126   61                                                            
CONECT  127   63                                                            
CONECT  128   64                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  262    0
END
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3D PDB for NP0021080 (Papulacandin B)

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SMILES for NP0021080 (Papulacandin B)
[H]OC1=C([H])C(O[H])=C2C(=C1[H])C([H])([H])O[C@]21O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C(=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@@]1([H])O[H]
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INCHI for NP0021080 (Papulacandin B)
InChI=1S/C47H64O17/c1-5-28(3)17-11-9-12-18-29(4)33(51)20-14-10-16-22-38(54)62-44-43(35(25-48)64-47(45(44)58)39-30(26-60-47)23-32(50)24-34(39)52)63-46-42(57)41(56)40(55)36(61-46)27-59-37(53)21-15-8-7-13-19-31(49)6-2/h7-10,12-16,18-19,21-24,28,31,33,35-36,40-46,48-52,55-58H,5-6,11,17,20,25-27H2,1-4H3/b8-7+,12-9+,14-10+,19-13+,21-15+,22-16+,29-18+/t28-,31+,33-,35+,36+,40+,41-,42-,43-,44+,45+,46-,47-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(1S,3'r,4's,5's,6'r)-3',5,7-Trihydroxy-6'-(hydroxymethyl)-5'-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E,4E,6E,8R)-8-hydroxydeca-2,4,6-trienoyl]oxy}methyl)oxan-2-yl]oxy}-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoic acidGenerator
Chemical FormulaC47H64O17
Average Mass901.0120 Da
Monoisotopic Mass900.41435 Da
IUPAC Name(1S,3'R,4'S,5'S,6'R)-3',5,7-trihydroxy-6'-(hydroxymethyl)-5'-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E,4E,6E,8R)-8-hydroxydeca-2,4,6-trienoyl]oxy}methyl)oxan-2-yl]oxy}-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
Traditional Name(1S,3'R,4'S,5'S,6'R)-3',5,7-trihydroxy-6'-(hydroxymethyl)-5'-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E,4E,6E,8R)-8-hydroxydeca-2,4,6-trienoyl]oxy}methyl)oxan-2-yl]oxy}-3H-spiro[2-benzofuran-1,2'-oxane]-4'-yl (2E,4E,7S,8E,10E,14S)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
CAS Registry NumberNot Available
SMILES
CC[C@H](C)CC\C=C\C=C(/C)[C@@H](O)C\C=C\C=C\C(=O)O[C@H]1[C@@H](O)[C@@]2(OCC3=CC(O)=CC(O)=C23)O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](COC(=O)\C=C\C=C\C=C\[C@H](O)CC)[C@@H](O)[C@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C47H64O17/c1-5-28(3)17-11-9-12-18-29(4)33(51)20-14-10-16-22-38(54)62-44-43(35(25-48)64-47(45(44)58)39-30(26-60-47)23-32(50)24-34(39)52)63-46-42(57)41(56)40(55)36(61-46)27-59-37(53)21-15-8-7-13-19-31(49)6-2/h7-10,12-16,18-19,21-24,28,31,33,35-36,40-46,48-52,55-58H,5-6,11,17,20,25-27H2,1-4H3/b8-7+,12-9+,14-10+,19-13+,21-15+,22-16+,29-18+/t28-,31+,33-,35+,36+,40+,41-,42-,43-,44+,45+,46-,47-/m0/s1
InChI KeyUJLFRJFJTPPIOK-YYQKDXRWSA-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
Arthrinium phaeospermumLOTUS Database
Papularia sphaerospermaNPAtlas
Chemical Taxonomy
ClassificationNot classified
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
logP4.64ALOGPS
logP4.94ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)8.56ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area271.59 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity239.53 m³·mol⁻¹ChemAxon
Polarizability95.17 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA021435  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00016076  
Chemspider ID78443299  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPapulacandin B  
METLIN IDNot Available
PubChem Compound139589338  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Traxler P, Gruner J, Auden JA: Papulacandins, a new family of antibiotics with antifungal activity, I. Fermentation, isolation, chemical and biological characterization of papulacandins A, B, C, D and E. J Antibiot (Tokyo). 1977 Apr;30(4):289-96. doi: 10.7164/antibiotics.30.289. [PubMed:324958  ]