Np mrd loader

Showing NP-Card for Bistachybotrysin I (NP0019690)

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Record Information
Version2.0
Created at2021-01-06 05:13:46 UTC
Updated at2021-07-15 17:31:39 UTC
NP-MRD IDNP0019690
Secondary Accession NumbersNone
Natural Product Identification
Common NameBistachybotrysin I
Provided ByNPAtlasNPAtlas Logo
Description Bistachybotrysin I is found in Stachybotrys. Based on a literature review very few articles have been published on Bistachybotrysin I.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0019690 (Bistachybotrysin I)


  Mrv1652307042107493D          

126134  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0019690 (Bistachybotrysin I)

     RDKit          3D

126134  0  0  0  0  0  0  0  0999 V2000
    0.0809    1.6604    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3428    0.9683   -0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    1.5503   -1.7554 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1336    0.6244   -2.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2567    1.0499   -3.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278    0.4043   -4.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -0.6682   -4.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0019690 (Bistachybotrysin I)


  Mrv1652307042107493D          

126134  0  0  0  0            999 V2000
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   -4.5974    1.1792   -1.0539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0379    2.5388   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0869    1.1060   -0.7469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4285    0.2152    0.4039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3372    0.2631    1.4070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7607   -0.2050    2.7699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6757   -1.3982    2.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6012    0.9530    3.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5906   -0.3686    3.6896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8807    0.2435    4.9434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237    0.2742    3.2260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3479    1.6403    3.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248    0.0294    1.8101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0742   -0.3646    0.8866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1378   -1.8959    0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    1.1358    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3176    2.7066    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745    1.7652    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6627    2.5241   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2219    0.7376   -5.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9217   -1.1107   -5.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3236   -2.4628   -2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6707   -3.0379   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -3.7466   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   -4.0098    0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799   -2.6677   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883   -4.2696   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367   -2.1787    2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281   -3.9337    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0963   -3.1683    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450   -2.5450    3.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5872   -0.5918    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8584   -2.2139    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3350   -1.3818    3.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7615   -0.5862    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0073    0.6472    3.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6116   -1.0687    4.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598    0.1191    3.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425    1.0189    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1536    4.4935    3.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1625    3.1968    4.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6354    4.0615    4.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011    2.4406    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    1.6725    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0921    0.7615   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    0.8349   -1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169   -0.9514   -1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5272   -1.0208   -0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354   -2.5044   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2733    2.9200   -2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440    1.3119   -5.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6614    2.6134   -5.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965    0.5863   -7.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425   -0.0477   -6.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5256   -1.9501   -3.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257   -2.0159   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2151   -1.3007   -1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5767    1.0936   -2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8750    3.1994   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620    2.5786   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7056    3.0894   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4260    2.1511   -0.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6902    0.7590   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3265    0.7043    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7334   -0.7988    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0019690

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C3=C1C([H])([H])[C@@]1(O3)[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])([H])C([H])([H])[C@]13C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(C2=O)C1=C(C([H])=C(O[H])C2=C1O[C@]1(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])(O[H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C49H66O11/c1-23-11-13-33-44(4,5)35(58-25(3)51)15-16-46(33,8)48(23)19-29-31(53)18-27-37(41(29)60-48)42(57-10)38(39(27)55)36-26(22-50)17-30(52)28-20-49(59-40(28)36)24(2)12-14-34-45(6,7)43(56)32(54)21-47(34,49)9/h17-18,23-24,32-35,38,42-43,50,52-54,56H,11-16,19-22H2,1-10H3/t23-,24-,32-,33+,34+,35-,38-,42+,43-,46+,47+,48-,49-/m1/s1

> <INCHI_KEY>
KUKGNQZISGBMJL-WNZVNDLLSA-N

> <FORMULA>
C49H66O11

> <MOLECULAR_WEIGHT>
831.056

> <EXACT_MASS>
830.460512945

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
91.80231327834446

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,2'R,4'aS,6'R,7S,8R,8'aS)-7-[(2R,2'R,4'aS,6'S,7'R,8'aS)-4,6',7'-trihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,5',6',7',8',8'a-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-7-yl]-4-hydroxy-8-methoxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[indeno[4,5-b]furan-2,1'-naphthalene]-6'-yl acetate

> <ALOGPS_LOGP>
6.39

> <JCHEM_LOGP>
6.637087867000002

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.59630401794529

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.874964529858305

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8715830416333947

> <JCHEM_POLAR_SURFACE_AREA>
172.20999999999998

> <JCHEM_REFRACTIVITY>
224.80960000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,2'R,4'aS,6'R,7S,8R,8'aS)-7-[(2R,2'R,4'aS,6'S,7'R,8'aS)-4,6',7'-trihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,6',7',8'-hexahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-7-yl]-4-hydroxy-8-methoxy-2',5',5',8'a-tetramethyl-6-oxo-3',4',4'a,6',7,7',8,8'-octahydro-2'H,3H-spiro[indeno[4,5-b]furan-2,1'-naphthalene]-6'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0019690 (Bistachybotrysin I)

     RDKit          3D

126134  0  0  0  0  0  0  0  0999 V2000
    0.0809    1.6604    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3428    0.9683   -0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723    1.5503   -1.7554 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1336    0.6244   -2.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2567    1.0499   -3.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278    0.4043   -4.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777   -0.6682   -4.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7569   -1.3338   -4.8800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218   -1.0510   -2.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -0.4162   -1.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -1.0448   -0.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102   -1.7216   -0.5478 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3426   -2.1357   -1.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9306   -3.0076    0.1996 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5523   -3.5002   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279   -2.9302    1.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4801   -2.5068    1.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074   -1.0657    1.4809 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6804   -0.3893    2.0732 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9371   -1.2093    2.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0019690 (Bistachybotrysin I)

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       0.081   1.660   0.500  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.343   0.968  -0.653  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.072   1.550  -1.755  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.134   0.624  -2.372  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.257   1.050  -3.705  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.128   0.404  -4.551  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.878  -0.668  -4.062  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.757  -1.334  -4.880  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.722  -1.051  -2.737  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.856  -0.416  -1.875  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.950  -1.045  -0.613  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.210  -1.722  -0.548  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.343  -2.136  -1.988  0.00  0.00           C+0
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HETATM   15  C   UNK     0       1.552  -3.500  -0.179  0.00  0.00           C+0
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HETATM   17  C   UNK     0       4.480  -2.507   1.951  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.507  -1.066   1.481  0.00  0.00           C+0
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HETATM   22  C   UNK     0       5.937   1.013   1.500  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.159   1.940   2.541  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.339   2.635   2.614  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.613   3.634   3.707  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.281   2.487   1.770  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.700   1.441   0.807  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.174   0.548  -0.273  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.343  -0.934  -0.014  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.587  -1.409  -0.753  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.356   2.213  -3.868  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.598   3.169  -4.618  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.761   1.896  -2.952  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.799   0.987  -3.322  0.00  0.00           C+0
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HETATM   37  O   UNK     0      -2.179   1.215  -7.008  0.00  0.00           O+0
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HETATM   56  C   UNK     0      -3.324   0.274   3.226  0.00  0.00           C+0
HETATM   57  O   UNK     0      -3.348   1.640   3.538  0.00  0.00           O+0
HETATM   58  C   UNK     0      -2.925   0.029   1.810  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.074  -0.365   0.887  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.138  -1.896   0.913  0.00  0.00           C+0
HETATM   61  H   UNK     0      -0.227   1.136   1.404  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.318   2.707   0.472  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.175   1.765   0.530  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.663   2.524  -1.507  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.222   0.738  -5.580  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.922  -1.111  -5.849  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.324  -2.463  -2.316  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.671  -3.038  -2.160  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.690  -3.747  -0.155  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.093  -4.010   0.712  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.880  -2.668  -0.414  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.588  -4.270  -0.964  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.337  -2.179   2.108  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.928  -3.934   2.089  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.096  -3.168   1.294  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.745  -2.545   3.003  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.587  -0.592   1.921  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.858  -2.214   1.675  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.335  -1.382   3.148  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.761  -0.586   1.641  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.007   0.647   3.948  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.612  -1.069   4.111  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.260   0.119   3.680  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.843   1.019   0.871  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.154   4.494   3.283  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.162   3.197   4.534  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.635   4.061   4.080  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.901   2.441   0.318  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.930   1.673   1.599  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.092   0.762  -0.279  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.646   0.835  -1.237  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.517  -0.951  -1.785  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.527  -1.021  -0.360  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.635  -2.504  -0.754  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.273   2.920  -2.735  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.444   1.312  -5.932  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.661   2.613  -5.709  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.597   0.586  -7.536  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.543  -0.048  -6.027  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.526  -1.950  -3.625  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.526  -2.016  -1.294  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.215  -1.301  -1.635  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.577   1.094  -2.188  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.875   3.199  -0.393  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.162   2.579  -0.120  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.706   3.089  -1.709  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.426   2.151  -0.553  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.690   0.759  -1.621  0.00  0.00           H+0
HETATM  109  H   UNK     0      -7.327   0.704   0.908  0.00  0.00           H+0
HETATM  110  H   UNK     0      -6.733  -0.799   0.075  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.069   1.359   1.532  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.789  -1.894   1.790  0.00  0.00           H+0
HETATM  113  H   UNK     0      -7.727  -1.158   3.089  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.316  -2.110   3.565  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.637   0.809   2.988  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.235   1.922   2.960  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.637   0.882   4.448  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.412  -1.442   4.004  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.239  -0.385   5.592  0.00  0.00           H+0
HETATM  120  H   UNK     0      -2.513  -0.137   3.904  0.00  0.00           H+0
HETATM  121  H   UNK     0      -3.965   1.760   4.290  0.00  0.00           H+0
HETATM  122  H   UNK     0      -2.496   1.008   1.442  0.00  0.00           H+0
HETATM  123  H   UNK     0      -2.085  -0.688   1.786  0.00  0.00           H+0
HETATM  124  H   UNK     0      -3.101  -2.232   0.700  0.00  0.00           H+0
HETATM  125  H   UNK     0      -4.424  -2.315   1.869  0.00  0.00           H+0
HETATM  126  H   UNK     0      -4.877  -2.264   0.166  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   33   64                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6   31                                                  
CONECT    6    5    7   65                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   66                                                       
CONECT    9    7   10   13                                                  
CONECT   10    9   11    4                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   29                                             
CONECT   13   12    9   67   68                                             
CONECT   14   12   15   16   69                                             
CONECT   15   14   70   71   72                                             
CONECT   16   14   17   73   74                                             
CONECT   17   16   18   75   76                                             
CONECT   18   17   19   29   77                                             
CONECT   19   18   20   21   22                                             
CONECT   20   19   78   79   80                                             
CONECT   21   19   81   82   83                                             
CONECT   22   19   23   27   84                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   85   86   87                                             
CONECT   26   24                                                            
CONECT   27   22   28   88   89                                             
CONECT   28   27   29   90   91                                             
CONECT   29   28   30   12   18                                             
CONECT   30   29   92   93   94                                             
CONECT   31    5   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34    3   95                                             
CONECT   34   33   35   42                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   37   96   97                                             
CONECT   37   36   98                                                       
CONECT   38   35   39   99                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39  100                                                       
CONECT   41   39   42   45                                                  
CONECT   42   41   43   34                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46   59                                             
CONECT   45   44   41  101  102                                             
CONECT   46   44   47   48  103                                             
CONECT   47   46  104  105  106                                             
CONECT   48   46   49  107  108                                             
CONECT   49   48   50  109  110                                             
CONECT   50   49   51   59  111                                             
CONECT   51   50   52   53   54                                             
CONECT   52   51  112  113  114                                             
CONECT   53   51  115  116  117                                             
CONECT   54   51   55   56  118                                             
CONECT   55   54  119                                                       
CONECT   56   54   57   58  120                                             
CONECT   57   56  121                                                       
CONECT   58   56   59  122  123                                             
CONECT   59   58   60   44   50                                             
CONECT   60   59  124  125  126                                             
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    3                                                            
CONECT   65    6                                                            
CONECT   66    8                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   15                                                            
CONECT   72   15                                                            
CONECT   73   16                                                            
CONECT   74   16                                                            
CONECT   75   17                                                            
CONECT   76   17                                                            
CONECT   77   18                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   20                                                            
CONECT   81   21                                                            
CONECT   82   21                                                            
CONECT   83   21                                                            
CONECT   84   22                                                            
CONECT   85   25                                                            
CONECT   86   25                                                            
CONECT   87   25                                                            
CONECT   88   27                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   28                                                            
CONECT   92   30                                                            
CONECT   93   30                                                            
CONECT   94   30                                                            
CONECT   95   33                                                            
CONECT   96   36                                                            
CONECT   97   36                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   40                                                            
CONECT  101   45                                                            
CONECT  102   45                                                            
CONECT  103   46                                                            
CONECT  104   47                                                            
CONECT  105   47                                                            
CONECT  106   47                                                            
CONECT  107   48                                                            
CONECT  108   48                                                            
CONECT  109   49                                                            
CONECT  110   49                                                            
CONECT  111   50                                                            
CONECT  112   52                                                            
CONECT  113   52                                                            
CONECT  114   52                                                            
CONECT  115   53                                                            
CONECT  116   53                                                            
CONECT  117   53                                                            
CONECT  118   54                                                            
CONECT  119   55                                                            
CONECT  120   56                                                            
CONECT  121   57                                                            
CONECT  122   58                                                            
CONECT  123   58                                                            
CONECT  124   60                                                            
CONECT  125   60                                                            
CONECT  126   60                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  268    0
END
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3D PDB for NP0019690 (Bistachybotrysin I)

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SMILES for NP0019690 (Bistachybotrysin I)
[H]OC1=C([H])C2=C(C3=C1C([H])([H])[C@@]1(O3)[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])([H])C([H])([H])[C@]13C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(C2=O)C1=C(C([H])=C(O[H])C2=C1O[C@]1(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])(O[H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])O[H]
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INCHI for NP0019690 (Bistachybotrysin I)
InChI=1S/C49H66O11/c1-23-11-13-33-44(4,5)35(58-25(3)51)15-16-46(33,8)48(23)19-29-31(53)18-27-37(41(29)60-48)42(57-10)38(39(27)55)36-26(22-50)17-30(52)28-20-49(59-40(28)36)24(2)12-14-34-45(6,7)43(56)32(54)21-47(34,49)9/h17-18,23-24,32-35,38,42-43,50,52-54,56H,11-16,19-22H2,1-10H3/t23-,24-,32-,33+,34+,35-,38-,42+,43-,46+,47+,48-,49-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2R,2'r,4'AS,6'r,7S,8R,8'as)-7-[(2R,2'r,4'as,6's,7'r,8'as)-4,6',7'-trihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,5',6',7',8',8'a-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-7-yl]-4-hydroxy-8-methoxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[indeno[4,5-b]furan-2,1'-naphthalene]-6'-yl acetic acidGenerator
Chemical FormulaC49H66O11
Average Mass831.0560 Da
Monoisotopic Mass830.46051 Da
IUPAC Name(2R,2'R,4'aS,6'R,7S,8R,8'aS)-7-[(2R,2'R,4'aS,6'S,7'R,8'aS)-4,6',7'-trihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,5',6',7',8',8'a-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-7-yl]-4-hydroxy-8-methoxy-2',5',5',8'a-tetramethyl-6-oxo-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[indeno[4,5-b]furan-2,1'-naphthalene]-6'-yl acetate
Traditional Name(2R,2'R,4'aS,6'R,7S,8R,8'aS)-7-[(2R,2'R,4'aS,6'S,7'R,8'aS)-4,6',7'-trihydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-3',4',4'a,6',7',8'-hexahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-7-yl]-4-hydroxy-8-methoxy-2',5',5',8'a-tetramethyl-6-oxo-3',4',4'a,6',7,7',8,8'-octahydro-2'H,3H-spiro[indeno[4,5-b]furan-2,1'-naphthalene]-6'-yl acetate
CAS Registry NumberNot Available
SMILES
CO[C@@H]1[C@@H](C(=O)C2=CC(O)=C3C[C@@]4(OC3=C12)[C@H](C)CC[C@H]1C(C)(C)[C@@H](CC[C@]41C)OC(C)=O)C1=C2O[C@]3(CC2=C(O)C=C1CO)[C@H](C)CC[C@H]1C(C)(C)[C@H](O)[C@H](O)C[C@]31C
InChI Identifier
InChI=1S/C49H66O11/c1-23-11-13-33-44(4,5)35(58-25(3)51)15-16-46(33,8)48(23)19-29-31(53)18-27-37(41(29)60-48)42(57-10)38(39(27)55)36-26(22-50)17-30(52)28-20-49(59-40(28)36)24(2)12-14-34-45(6,7)43(56)32(54)21-47(34,49)9/h17-18,23-24,32-35,38,42-43,50,52-54,56H,11-16,19-22H2,1-10H3/t23-,24-,32-,33+,34+,35-,38-,42+,43-,46+,47+,48-,49-/m1/s1
InChI KeyKUKGNQZISGBMJL-WNZVNDLLSA-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
StachybotrysNPAtlas
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
logP6.39ALOGPS
logP6.64ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)8.87ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area172.21 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity224.81 m³·mol⁻¹ChemAxon
Polarizability91.8 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA027000  
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 Compound146683405  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References