Np mrd loader

Showing NP-Card for Bistachybotrysin B (NP0017411)

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Record Information
Version2.0
Created at2021-01-06 02:08:09 UTC
Updated at2021-07-15 17:25:25 UTC
NP-MRD IDNP0017411
Secondary Accession NumbersNone
Natural Product Identification
Common NameBistachybotrysin B
Provided ByNPAtlasNPAtlas Logo
Description Bistachybotrysin B is found in Stachybotrys chartarum. Based on a literature review very few articles have been published on Bistachybotrysin B.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0017411 (Bistachybotrysin B)


  Mrv1652307042107263D          

123132  0  0  0  0            999 V2000
    9.2729    3.9666   -2.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8960    2.5247   -1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6982    1.7623   -2.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400   -0.1041   -1.5649 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9895   -2.5805   -1.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0017411 (Bistachybotrysin B)

     RDKit          3D

123132  0  0  0  0  0  0  0  0999 V2000
    9.2729    3.9666   -2.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8960    2.5247   -1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6757    1.6686   -2.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7216    2.0775   -1.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3297    0.7033   -1.3696 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1386    0.5140   -2.2150 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6982    1.7623   -2.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400   -0.1041   -1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522   -1.3108   -0.7767 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2651   -2.2419   -1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929   -0.7245    0.3957 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.4642   -2.5247    1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0017411 (Bistachybotrysin B)


  Mrv1652307042107263D          

123132  0  0  0  0            999 V2000
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   -5.5997    1.2332   -2.0776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0290    1.0621   -0.7146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2181    0.9006    0.2486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1658    2.0157   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709    0.2197    0.0430 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0654    1.4769    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6569   -0.2981    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0553    4.4535   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7205    4.4628   -2.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3511    4.0901   -2.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1877    0.1562   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3819   -0.0655   -3.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418    1.5516   -3.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209   -0.3803   -2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.6132   -0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3439   -2.2288   -1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1593   -2.0449   -2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9448   -3.3137   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166   -0.2561    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1109   -2.7124    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3646   -1.6050    2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645   -3.3619    2.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446   -1.7142    2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1040   -3.9267    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   -2.6513    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -3.9715    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498   -4.2500    2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945   -2.4115   -2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959   -3.8153   -1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424   -3.9395   -3.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1525   -2.2321   -2.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6164    0.1201    1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466    2.1980    2.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178    3.4146    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    4.4611    2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007    5.7750    2.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2675   -0.8712    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3832   -1.1513   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457    0.5043   -1.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7206    2.4147    3.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0788    3.0749    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3223    0.8646    2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670    0.4977    3.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2184    0.2350    4.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3898   -1.1225    4.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2519   -1.8574    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7643   -1.4439    2.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4336    0.0993    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4299   -1.6776    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9027   -1.1728    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518   -2.2365   -2.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4878   -2.2763   -2.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3887   -2.7322   -1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9976    0.1977   -2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2532   -1.4465   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2147   -0.1379   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6757   -1.4026    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4153    0.1389   -0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9194    0.0336    1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0017411

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(O[C@]3(C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])=C2C(=C1[H])C([H])([H])O[C@@]1([H])O[C@]2([H])[C@@]([H])(O[H])C2=C([H])C(O[H])=C3C(O[C@]4(C3([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]43C([H])([H])[H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C48H64O11/c1-22-10-12-32-43(4,5)34(53)14-15-45(32,8)47(22)18-27-29(50)16-25-21-55-42-36-26(37(54)40(57-42)35(25)38(27)58-47)17-30(51)28-19-48(59-39(28)36)23(2)11-13-33-44(6,7)41(56-24(3)49)31(52)20-46(33,48)9/h16-17,22-23,31-34,37,40-42,50-54H,10-15,18-21H2,1-9H3/t22-,23-,31-,32+,33+,34-,37+,40+,41-,42+,45+,46+,47-,48-/m1/s1

> <INCHI_KEY>
GMZSECWXGWMLSK-FUYOYEJBSA-N

> <FORMULA>
C48H64O11

> <MOLECULAR_WEIGHT>
817.029

> <EXACT_MASS>
816.444862881

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
90.97713713295947

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,1'S,2R,2''R,4aS,4''aS,6R,6''S,7''R,8aS,8''aS,13'S,17'R,23'S)-6,7'',8',20',23'-pentahydroxy-2,2'',5,5,5'',5'',8a,8''a-octamethyl-3,3'',4,4'',4a,4''a,5,5'',6,6'',7,7'',8,8'',8a,8''a-hexadecahydro-2H,2''H-dispiro[naphthalene-1,5'-[4,12,16,24]tetraoxahexacyclo[11.10.1.0^{2,10}.0^{3,7}.0^{14,22}.0^{15,19}]tetracosane-17',1''-naphthalene]-2',7',9',14',19',21'-hexaen-6''-yl acetate

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
7.107153445666665

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.72284856777609

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.119563375556439

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8348994495330689

> <JCHEM_POLAR_SURFACE_AREA>
164.37

> <JCHEM_REFRACTIVITY>
218.24650000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,1'S,2R,2''R,4aS,4''aS,6R,6''S,7''R,8aS,8''aS,13'S,17'R,23'S)-6,7'',8',20',23'-pentahydroxy-2,2'',5,5,5'',5'',8a,8''a-octamethyl-3,3'',4,4'',4a,4''a,6,6'',7,7'',8,8''-dodecahydro-2H,2''H-dispiro[naphthalene-1,5'-[4,12,16,24]tetraoxahexacyclo[11.10.1.0^{2,10}.0^{3,7}.0^{14,22}.0^{15,19}]tetracosane-17',1''-naphthalene]-2',7',9',14',19',21'-hexaen-6''-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0017411 (Bistachybotrysin B)

     RDKit          3D

123132  0  0  0  0  0  0  0  0999 V2000
    9.2729    3.9666   -2.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8960    2.5247   -1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6757    1.6686   -2.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7216    2.0775   -1.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3297    0.7033   -1.3696 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1386    0.5140   -2.2150 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6982    1.7623   -2.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400   -0.1041   -1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522   -1.3108   -0.7767 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2651   -2.2419   -1.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929   -0.7245    0.3957 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7084   -1.9172    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642   -2.5247    1.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985   -3.0858    0.7777 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2808   -3.5250    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2464   -2.0390   -0.2545 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5659   -2.7035   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579   -2.2620   -1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895   -2.5805   -1.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231   -3.4804   -3.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.0179   -1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849   -1.1119   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606   -0.7918    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601   -1.3608   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -1.1778    0.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464    0.1667    1.2564 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6304    1.4211    0.7315 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517    2.4223    1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462    2.3803    1.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221    3.6000    1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0017411 (Bistachybotrysin 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       9.273   3.967  -2.039  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.896   2.525  -1.993  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.676   1.669  -2.486  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.722   2.078  -1.431  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.330   0.703  -1.370  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.139   0.514  -2.215  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.698   1.762  -2.717  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.940  -0.104  -1.565  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.452  -1.311  -0.777  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.265  -2.242  -1.612  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.193  -0.725   0.396  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.708  -1.917   1.213  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.464  -2.525   1.874  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.598  -3.086   0.778  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.281  -3.525   1.424  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.246  -2.039  -0.255  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.566  -2.704  -1.418  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.158  -2.262  -1.270  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.990  -2.580  -1.966  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.023  -3.480  -3.030  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.221  -2.018  -1.620  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.285  -1.112  -0.556  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.861  -0.792   0.135  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.060  -1.361  -0.221  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.297  -1.178   0.331  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.746   0.167   1.256  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.630   1.421   0.732  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.252   2.422   1.588  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.246   2.380   1.727  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.822   3.600   1.991  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.183   3.692   2.143  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.816   4.914   2.413  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.010   2.579   2.039  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.396   1.372   1.774  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.034   1.245   1.615  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.563  -0.147   1.335  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.354  -0.271   1.992  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.543  -0.458  -0.121  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.760   0.706  -0.885  0.00  0.00           O+0
HETATM   40  O   UNK     0      -4.344   0.359   1.698  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.643   0.919   1.628  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.446   2.326   2.146  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.471   0.198   2.656  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.629  -0.034   3.900  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.039  -1.102   2.215  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.821  -0.812   0.922  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.766  -0.465  -0.097  0.00  0.00           C+0
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HETATM   50  C   UNK     0      -8.758  -0.491  -1.589  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.562   0.215  -2.527  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.937  -0.555  -3.542  0.00  0.00           O+0
HETATM   53  C   UNK     0      -5.600   1.233  -2.078  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.029   1.062  -0.715  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.218   0.901   0.249  0.00  0.00           C+0
HETATM   56  C   UNK     0      -7.166   2.016  -0.043  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.271   0.220   0.043  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.065   1.477   0.908  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.657  -0.298   0.460  0.00  0.00           C+0
HETATM   60  H   UNK     0       9.055   4.454  -1.044  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.720   4.463  -2.863  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.351   4.090  -2.196  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.188   0.156  -1.866  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.382  -0.066  -3.146  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.042   1.552  -3.439  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.221  -0.380  -2.335  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.537   0.613  -0.816  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.344  -2.229  -1.407  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.159  -2.045  -2.710  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.945  -3.314  -1.456  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.417  -0.256   1.041  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.111  -2.712   0.561  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.365  -1.605   2.023  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.765  -3.362   2.535  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.945  -1.714   2.424  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.104  -3.927   0.300  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.820  -2.651   1.918  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.598  -3.971   0.677  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.550  -4.250   2.226  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.994  -2.412  -2.396  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.596  -3.815  -1.305  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.842  -3.939  -3.358  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.153  -2.232  -2.127  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.616   0.120   1.941  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.647   2.198   2.600  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.618   3.415   1.312  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.198   4.461   2.073  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.301   5.775   2.506  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.268  -0.871   1.835  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.383  -1.151  -0.415  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.946   0.504  -1.818  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.721   2.415   3.239  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.079   3.075   1.646  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.322   0.865   2.942  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.667   0.498   3.869  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.218   0.235   4.825  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.390  -1.123   4.028  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.252  -1.857   1.994  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.764  -1.444   2.960  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.434   0.099   1.194  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.430  -1.678   0.668  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.903  -1.173   0.085  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.852  -2.236  -2.011  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.488  -2.276  -2.829  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.389  -2.732  -1.103  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.998   0.198  -2.452  0.00  0.00           H+0
HETATM  107  H   UNK     0      -9.253  -1.446  -1.853  0.00  0.00           H+0
HETATM  108  H   UNK     0      -9.215  -0.138  -0.667  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.374   0.757  -3.103  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.775   0.098  -4.294  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.037   2.275  -2.121  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.720   1.312  -2.785  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.399   1.913  -0.463  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.425   0.125  -0.620  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.637   2.956  -0.302  0.00  0.00           H+0
HETATM  116  H   UNK     0      -7.909   2.174   0.792  0.00  0.00           H+0
HETATM  117  H   UNK     0      -7.788   1.770  -0.928  0.00  0.00           H+0
HETATM  118  H   UNK     0       7.130   1.218   1.985  0.00  0.00           H+0
HETATM  119  H   UNK     0       7.884   2.185   0.646  0.00  0.00           H+0
HETATM  120  H   UNK     0       6.103   1.929   0.622  0.00  0.00           H+0
HETATM  121  H   UNK     0       8.676  -1.403   0.473  0.00  0.00           H+0
HETATM  122  H   UNK     0       9.415   0.139  -0.221  0.00  0.00           H+0
HETATM  123  H   UNK     0       8.919   0.034   1.484  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   57   63                                             
CONECT    6    5    7    8   64                                             
CONECT    7    6   65                                                       
CONECT    8    6    9   66   67                                             
CONECT    9    8   10   11   16                                             
CONECT   10    9   68   69   70                                             
CONECT   11    9   12   57   71                                             
CONECT   12   11   13   72   73                                             
CONECT   13   12   14   74   75                                             
CONECT   14   13   15   16   76                                             
CONECT   15   14   77   78   79                                             
CONECT   16   14   17    9   25                                             
CONECT   17   16   18   80   81                                             
CONECT   18   17   19   24                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   82                                                       
CONECT   21   19   22   83                                                  
CONECT   22   21   23   38                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   25   18                                                  
CONECT   25   24   16                                                       
CONECT   26   23   27   37   84                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   85   86                                             
CONECT   29   28   30   35                                                  
CONECT   30   29   31   87                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   88                                                       
CONECT   33   31   34   42                                                  
CONECT   34   33   35   40                                                  
CONECT   35   34   36   29                                                  
CONECT   36   35   37   38   89                                             
CONECT   37   36   26                                                       
CONECT   38   36   39   22   90                                             
CONECT   39   38   91                                                       
CONECT   40   34   41                                                       
CONECT   41   40   42   43   55                                             
CONECT   42   41   33   92   93                                             
CONECT   43   41   44   45   94                                             
CONECT   44   43   95   96   97                                             
CONECT   45   43   46   98   99                                             
CONECT   46   45   47  100  101                                             
CONECT   47   46   48   55  102                                             
CONECT   48   47   49   50   51                                             
CONECT   49   48  103  104  105                                             
CONECT   50   48  106  107  108                                             
CONECT   51   48   52   53  109                                             
CONECT   52   51  110                                                       
CONECT   53   51   54  111  112                                             
CONECT   54   53   55  113  114                                             
CONECT   55   54   56   41   47                                             
CONECT   56   55  115  116  117                                             
CONECT   57   11   58   59    5                                             
CONECT   58   57  118  119  120                                             
CONECT   59   57  121  122  123                                             
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68   10                                                            
CONECT   69   10                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   12                                                            
CONECT   73   12                                                            
CONECT   74   13                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   15                                                            
CONECT   78   15                                                            
CONECT   79   15                                                            
CONECT   80   17                                                            
CONECT   81   17                                                            
CONECT   82   20                                                            
CONECT   83   21                                                            
CONECT   84   26                                                            
CONECT   85   28                                                            
CONECT   86   28                                                            
CONECT   87   30                                                            
CONECT   88   32                                                            
CONECT   89   36                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   43                                                            
CONECT   95   44                                                            
CONECT   96   44                                                            
CONECT   97   44                                                            
CONECT   98   45                                                            
CONECT   99   45                                                            
CONECT  100   46                                                            
CONECT  101   46                                                            
CONECT  102   47                                                            
CONECT  103   49                                                            
CONECT  104   49                                                            
CONECT  105   49                                                            
CONECT  106   50                                                            
CONECT  107   50                                                            
CONECT  108   50                                                            
CONECT  109   51                                                            
CONECT  110   52                                                            
CONECT  111   53                                                            
CONECT  112   53                                                            
CONECT  113   54                                                            
CONECT  114   54                                                            
CONECT  115   56                                                            
CONECT  116   56                                                            
CONECT  117   56                                                            
CONECT  118   58                                                            
CONECT  119   58                                                            
CONECT  120   58                                                            
CONECT  121   59                                                            
CONECT  122   59                                                            
CONECT  123   59                                                            
MASTER        0    0    0    0    0    0    0    0  123    0  264    0
END
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3D PDB for NP0017411 (Bistachybotrysin B)

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SMILES for NP0017411 (Bistachybotrysin B)
[H]OC1=C2C(O[C@]3(C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])=C2C(=C1[H])C([H])([H])O[C@@]1([H])O[C@]2([H])[C@@]([H])(O[H])C2=C([H])C(O[H])=C3C(O[C@]4(C3([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]43C([H])([H])[H])=C12
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INCHI for NP0017411 (Bistachybotrysin B)
InChI=1S/C48H64O11/c1-22-10-12-32-43(4,5)34(53)14-15-45(32,8)47(22)18-27-29(50)16-25-21-55-42-36-26(37(54)40(57-42)35(25)38(27)58-47)17-30(51)28-19-48(59-39(28)36)23(2)11-13-33-44(6,7)41(56-24(3)49)31(52)20-46(33,48)9/h16-17,22-23,31-34,37,40-42,50-54H,10-15,18-21H2,1-9H3/t22-,23-,31-,32+,33+,34-,37+,40+,41-,42+,45+,46+,47-,48-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(1R,1's,2R,2''R,4as,4''as,6R,6''s,7''r,8as,8''as,13's,17'r,23's)-6,7'',8',20',23'-pentahydroxy-2,2'',5,5,5'',5'',8a,8''a-octamethyl-3,3'',4,4'',4a,4''a,5,5'',6,6'',7,7'',8,8'',8a,8''a-hexadecahydro-2H,2''h-dispiro[naphthalene-1,5'-[4,12,16,24]tetraoxahexacyclo[11.10.1.0,.0,.0,.0,]tetracosane-17',1''-naphthalene]-2',7',9',14',19',21'-hexaen-6''-yl acetic acidGenerator
Chemical FormulaC48H64O11
Average Mass817.0290 Da
Monoisotopic Mass816.44486 Da
IUPAC Name(1R,1'S,2R,2''R,4aS,4''aS,6R,6''S,7''R,8aS,8''aS,13'S,17'R,23'S)-6,7'',8',20',23'-pentahydroxy-2,2'',5,5,5'',5'',8a,8''a-octamethyl-3,3'',4,4'',4a,4''a,5,5'',6,6'',7,7'',8,8'',8a,8''a-hexadecahydro-2H,2''H-dispiro[naphthalene-1,5'-[4,12,16,24]tetraoxahexacyclo[11.10.1.0^{2,10}.0^{3,7}.0^{14,22}.0^{15,19}]tetracosane-17',1''-naphthalene]-2',7',9',14',19',21'-hexaen-6''-yl acetate
Traditional Name(1R,1'S,2R,2''R,4aS,4''aS,6R,6''S,7''R,8aS,8''aS,13'S,17'R,23'S)-6,7'',8',20',23'-pentahydroxy-2,2'',5,5,5'',5'',8a,8''a-octamethyl-3,3'',4,4'',4a,4''a,6,6'',7,7'',8,8''-dodecahydro-2H,2''H-dispiro[naphthalene-1,5'-[4,12,16,24]tetraoxahexacyclo[11.10.1.0^{2,10}.0^{3,7}.0^{14,22}.0^{15,19}]tetracosane-17',1''-naphthalene]-2',7',9',14',19',21'-hexaen-6''-yl acetate
CAS Registry NumberNot Available
SMILES
C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]11CC2=C(O)C=C3CO[C@H]4O[C@H]([C@@H](O)C5=CC(O)=C6C[C@@]7(OC6=C45)[C@H](C)CC[C@H]4C(C)(C)[C@H](OC(C)=O)[C@H](O)C[C@]74C)C3=C2O1
InChI Identifier
InChI=1S/C48H64O11/c1-22-10-12-32-43(4,5)34(53)14-15-45(32,8)47(22)18-27-29(50)16-25-21-55-42-36-26(37(54)40(57-42)35(25)38(27)58-47)17-30(51)28-19-48(59-39(28)36)23(2)11-13-33-44(6,7)41(56-24(3)49)31(52)20-46(33,48)9/h16-17,22-23,31-34,37,40-42,50-54H,10-15,18-21H2,1-9H3/t22-,23-,31-,32+,33+,34-,37+,40+,41-,42+,45+,46+,47-,48-/m1/s1
InChI KeyGMZSECWXGWMLSK-FUYOYEJBSA-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
Stachybotrys chartarumNPAtlas
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
logP5.97ALOGPS
logP7.11ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)9.12ChemAxon
pKa (Strongest Basic)-0.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area164.37 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity218.25 m³·mol⁻¹ChemAxon
Polarizability90.98 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA027749  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146684010  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References