NP-MRD: Showing NP-Card for Bacillisporin D (NP0006504)

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Record Information

Version

2.0

Created at

2020-12-09 03:30:13 UTC

Updated at

2021-07-15 16:54:59 UTC

NP-MRD ID

NP0006504

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bacillisporin D

Provided By

NPAtlas

Description

(1S,14R)-4,9,19,24-tetrahydroxy-11,17-dimethyl-6,22-dioxaheptacyclo[12.9.1.1¹,¹⁶.1⁴,⁸.0²,¹³.0¹²,²⁶.0²⁰,²⁵]Hexacosa-2(13),8,10,12(26),16(25),17,19-heptaene-3,7,15,21-tetrone belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Bacillisporin D is found in Talaromyces and Talaromyces amestolkiae. Based on a literature review very few articles have been published on (1S,14R)-4,9,19,24-tetrahydroxy-11,17-dimethyl-6,22-dioxaheptacyclo[12.9.1.1¹,¹⁶.1⁴,⁸.0²,¹³.0¹²,²⁶.0²⁰,²⁵]Hexacosa-2(13),8,10,12(26),16(25),17,19-heptaene-3,7,15,21-tetrone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118283D          

 54 60  0  0  0  0            999 V2000
   -2.0585    2.7467   -1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781    1.7525   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9622    1.9614   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934    1.0802    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8772    1.2944    1.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427   -0.0766    1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -0.3012    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    0.5962   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    0.2868   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046   -0.8678   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0045   -1.5111    1.0980 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 54 60  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242118283D          

 54 60  0  0  0  0            999 V2000
   -2.0585    2.7467   -1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2331    1.0255   -1.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9573   -0.1657   -2.3959 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0890    0.2364   -3.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    3.1676   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    3.6799   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272    2.5099   -2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4598    2.8821   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3371    2.1541    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -2.0884    2.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636   -2.8002    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285   -3.5459    1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.4473   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720   -2.9309   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463   -1.1688    1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174    1.0971    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428    3.1523    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930    3.3761    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    3.4112   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411    1.5226   -2.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -0.6453   -3.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376   -0.0882   -2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  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
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  8  2  1  0  0  0  0
 34  9  1  0  0  0  0
 17  6  1  0  0  0  0
 31 19  1  0  0  0  0
 13  7  1  0  0  0  0
 35 19  1  0  0  0  0
 31 24  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  5 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 34 52  1  6  0  0  0
 35 53  1  6  0  0  0
 36 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006504

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)OC([H])([H])[C@@]34C5=C(C6=C7C(C(=O)OC([H])([H])[C@@]7(O[H])C5=O)=C(O[H])C([H])=C6C([H])([H])[H])[C@@]([H])(C(=O)C(C(=C1[H])C([H])([H])[H])=C23)[C@@]4([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H18O10/c1-7-3-10(28)14-18-11(7)15-16-20(29)12-8(2)4-9(27)13-17(12)25(21(16)30,5-35-23(13)32)19(15)22(31)26(18,34)6-36-24(14)33/h3-4,16,21,27-28,30,34H,5-6H2,1-2H3/t16-,21+,25-,26-/m0/s1

> <INCHI_KEY>
SCVGKUUIKGANLF-SIRBZUTESA-N

> <FORMULA>
C26H18O10

> <MOLECULAR_WEIGHT>
490.42

> <EXACT_MASS>
490.08999678

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
46.734766825160825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,14R,24R)-4,9,19,24-tetrahydroxy-11,17-dimethyl-6,22-dioxaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-2(13),8,10,12(26),16(25),17,19-heptaene-3,7,15,21-tetrone

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.4060444740000007

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.131653908034309

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.981224343013408

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3081593197226757

> <JCHEM_POLAR_SURFACE_AREA>
167.66

> <JCHEM_REFRACTIVITY>
122.13409999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,14R,24R)-4,9,19,24-tetrahydroxy-11,17-dimethyl-6,22-dioxaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-2(13),8,10,12(26),16(25),17,19-heptaene-3,7,15,21-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 60  0  0  0  0  0  0  0  0999 V2000
   -2.0585    2.7467   -1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781    1.7525   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9622    1.9614   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934    1.0802    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8772    1.2944    1.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427   -0.0766    1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -0.3012    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    0.5962   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    0.2868   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046   -0.8678   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -1.7906    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396   -2.9336    0.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -1.5111    1.0980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6752   -1.2221    2.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525   -2.6563    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9103   -2.2644    2.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6265   -1.0743    1.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7775   -0.8593    2.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -1.0626   -1.2011 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4827   -2.4704   -1.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -3.2239   -0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327   -2.7633    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742   -3.5320    0.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555   -1.3106    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047   -0.7356    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754   -1.5359    1.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4020    0.6380    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427    1.4448    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351    2.9349    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    0.8932   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259   -0.4813   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637    1.7293   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    2.9801   -0.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331    1.0255   -1.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9573   -0.1657   -2.3959 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0890    0.2364   -3.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    3.1676   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    3.6799   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272    2.5099   -2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4598    2.8821   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3371    2.1541    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -2.0884    2.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636   -2.8002    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285   -3.5459    1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.4473   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720   -2.9309   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463   -1.1688    1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174    1.0971    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428    3.1523    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930    3.3761    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    3.4112   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411    1.5226   -2.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -0.6453   -3.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376   -0.0882   -2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
  8  2  1  0
 34  9  1  0
 17  6  1  0
 31 19  1  0
 13  7  1  0
 35 19  1  0
 31 24  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  5 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 20 45  1  0
 20 46  1  0
 26 47  1  0
 27 48  1  0
 29 49  1  0
 29 50  1  0
 29 51  1  0
 34 52  1  6
 35 53  1  6
 36 54  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.059   2.747  -1.533  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.678   1.753  -0.625  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.962   1.961  -0.116  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.593   1.080   0.714  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.877   1.294   1.219  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.943  -0.077   1.078  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.675  -0.301   0.590  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.009   0.596  -0.270  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.669   0.287  -0.827  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.105  -0.868  -0.504  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.745  -1.791   0.418  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.240  -2.934   0.701  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.005  -1.511   1.098  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.675  -1.222   2.461  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.953  -2.656   1.161  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.910  -2.264   2.196  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.627  -1.074   1.924  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.777  -0.859   2.366  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.194  -1.063  -1.201  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.483  -2.470  -1.604  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.018  -3.224  -0.578  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.133  -2.763   0.106  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.974  -3.532   0.642  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.256  -1.311   0.156  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.305  -0.736   0.841  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.275  -1.536   1.461  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.402   0.638   0.917  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.443   1.445   0.305  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.535   2.935   0.380  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.386   0.893  -0.385  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.326  -0.481  -0.438  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.364   1.729  -1.034  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.498   2.980  -0.993  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.233   1.026  -1.700  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.957  -0.166  -2.396  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.089   0.236  -3.032  0.00  0.00           O+0
HETATM   37  H   UNK     0      -1.128   3.168  -1.220  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.730   3.680  -1.453  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.227   2.510  -2.599  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.460   2.882  -0.415  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.337   2.154   0.937  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.367  -2.088   2.834  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.464  -2.800   0.208  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.429  -3.546   1.541  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.107  -2.447  -2.524  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.472  -2.931  -1.833  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.046  -1.169   1.963  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.217   1.097   1.450  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.443   3.152   1.018  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.693   3.376   0.959  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.743   3.411  -0.578  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.141   1.523  -2.581  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.255  -0.645  -3.076  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.938  -0.088  -2.646  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4   40                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   41                                                       
CONECT    6    4    7   17                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9    2                                                  
CONECT    9    8   10   34                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15    7                                             
CONECT   14   13   42                                                       
CONECT   15   13   16   43   44                                             
CONECT   16   15   17                                                       
CONECT   17   16   18    6                                                  
CONECT   18   17                                                            
CONECT   19   10   20   31   35                                             
CONECT   20   19   21   45   46                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   31                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   47                                                       
CONECT   27   25   28   48                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   49   50   51                                             
CONECT   30   28   31   32                                                  
CONECT   31   30   19   24                                                  
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35    9   52                                             
CONECT   35   34   36   19   53                                             
CONECT   36   35   54                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    5                                                            
CONECT   42   14                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   20                                                            
CONECT   46   20                                                            
CONECT   47   26                                                            
CONECT   48   27                                                            
CONECT   49   29                                                            
CONECT   50   29                                                            
CONECT   51   29                                                            
CONECT   52   34                                                            
CONECT   53   35                                                            
CONECT   54   36                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

RDKit          3D

54 60  0  0  0  0  0  0  0  0999 V2000
   -2.0585    2.7467   -1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781    1.7525   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9622    1.9614   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934    1.0802    0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8772    1.2944    1.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9427   -0.0766    1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -0.3012    0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    0.5962   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    0.2868   -0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046   -0.8678   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -1.7906    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396   -2.9336    0.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -1.5111    1.0980 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6752   -1.2221    2.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525   -2.6563    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9103   -2.2644    2.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6265   -1.0743    1.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7775   -0.8593    2.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -1.0626   -1.2011 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4827   -2.4704   -1.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -3.2239   -0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327   -2.7633    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742   -3.5320    0.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2555   -1.3106    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047   -0.7356    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754   -1.5359    1.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4020    0.6380    0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427    1.4448    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351    2.9349    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    0.8932   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259   -0.4813   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637    1.7293   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    2.9801   -0.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331    1.0255   -1.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9573   -0.1657   -2.3959 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0890    0.2364   -3.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    3.1676   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    3.6799   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272    2.5099   -2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4598    2.8821   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3371    2.1541    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -2.0884    2.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4636   -2.8002    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285   -3.5459    1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071   -2.4473   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4720   -2.9309   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463   -1.1688    1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174    1.0971    1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428    3.1523    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6930    3.3761    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    3.4112   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411    1.5226   -2.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -0.6453   -3.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376   -0.0882   -2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
  8  2  1  0
 34  9  1  0
 17  6  1  0
 31 19  1  0
 13  7  1  0
 35 19  1  0
 31 24  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  5 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 20 45  1  0
 20 46  1  0
 26 47  1  0
 27 48  1  0
 29 49  1  0
 29 50  1  0
 29 51  1  0
 34 52  1  6
 35 53  1  6
 36 54  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₆H₁₈O₁₀

Average Mass

490.4200 Da

Monoisotopic Mass

490.09000 Da

IUPAC Name

(1S,4R,14R,24R)-4,9,19,24-tetrahydroxy-11,17-dimethyl-6,22-dioxaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-2(13),8,10,12(26),16(25),17,19-heptaene-3,7,15,21-tetrone

Traditional Name

(1S,4R,14R,24R)-4,9,19,24-tetrahydroxy-11,17-dimethyl-6,22-dioxaheptacyclo[12.9.1.1^{1,16}.1^{4,8}.0^{2,13}.0^{12,26}.0^{20,25}]hexacosa-2(13),8,10,12(26),16(25),17,19-heptaene-3,7,15,21-tetrone

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C2C(=O)OCC3(O)C(=O)C4=C([C@@H]5C(O)[C@]44COC(=O)C6=C(O)C=C(C)C(C5=O)=C46)C1=C23

InChI Identifier

InChI=1S/C26H18O10/c1-7-3-10(28)14-18-11(7)15-16-20(29)12-8(2)4-9(27)13-17(12)25(21(16)30,5-35-23(13)32)19(15)22(31)26(18,34)6-36-24(14)33/h3-4,16,21,27-28,30,34H,5-6H2,1-2H3/t16-,21?,25-,26?/m0/s1

InChI Key

SCVGKUUIKGANLF-SIRBZUTESA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Talaromyces	NPAtlas	16902873
Talaromyces amestolkiae	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Talaromyces bacillisporus	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Benzopyran
Isochromane
Naphthalene
2-benzopyran
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Tertiary alcohol
Vinylogous acid
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organooxygen compound
Organic oxide
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	2.46	ALOGPS
logP	2.41	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.98	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	167.66 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	122.13 m³·mol⁻¹	ChemAxon
Polarizability	46.73 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007868

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437186

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585293

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Bacillisporin D (NP0006504)

MOL for NP0006504 (Bacillisporin D)

3D MOL for NP0006504 (Bacillisporin D)

3D SDF for NP0006504 (Bacillisporin D)

3D-SDF for NP0006504 (Bacillisporin D)

PDB for NP0006504 (Bacillisporin D)

3D PDB for NP0006504 (Bacillisporin D)

SMILES for NP0006504 (Bacillisporin D)

INCHI for NP0006504 (Bacillisporin D)

Structure for NP0006504 (Bacillisporin D)

3D Structure for NP0006504 (Bacillisporin D)