NP-MRD: Showing NP-Card for chartarlactam P (NP0043077)

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Record Information

Version

2.0

Created at

2021-06-21 00:34:47 UTC

Updated at

2021-06-30 00:18:33 UTC

NP-MRD ID

NP0043077

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chartarlactam P

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3104971 belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. chartarlactam P is found in Stachybotrys chartarum. chartarlactam P was first documented in 2014 (Kong, F., et al.). Based on a literature review very few articles have been published on CHEMBL3104971.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102343D          

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     RDKit          3D

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M  END


  Mrv1652306212102343D          

 60 64  0  0  0  0            999 V2000
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   -6.1183   -0.2333   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2898   -0.1301   -0.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3313    4.3383   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    3.7795   -3.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1575    0.2275   -3.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541    1.3444   -4.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.1810   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205   -0.4053   -2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1047   -0.7439    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564    0.7777    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961    0.3019   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -2.7875    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443   -1.8711   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670   -2.6094   -1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -1.7271    2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -2.2470    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783    0.6036    2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292    0.1383    3.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7391    2.3007    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    3.3861    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111    2.4549   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219    3.3346    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1808    2.4249    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113   -1.8411   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723   -1.2041   -2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953   -2.1709   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
  6  7  1  1  0  0  0
 14 15  1  1  0  0  0
  5 38  1  6  0  0  0
 25 24  1  0  0  0  0
  9 10  1  0  0  0  0
 18 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 24  2  0  0  0  0
 24 23  1  0  0  0  0
 16 25  1  6  0  0  0
 22 21  1  0  0  0  0
 16  2  1  0  0  0  0
 21 19  2  0  0  0  0
 19 18  1  0  0  0  0
 22 23  2  0  0  0  0
 14  5  1  0  0  0  0
 14 16  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
 11  9  1  0  0  0  0
  6  8  1  0  0  0  0
 11 13  1  0  0  0  0
  2  1  1  0  0  0  0
 19 20  1  0  0  0  0
  9  6  1  0  0  0  0
 11 12  1  0  0  0  0
  6  5  1  0  0  0  0
 28 29  2  0  0  0  0
 20 56  1  0  0  0  0
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  2 33  1  6  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
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  9 45  1  1  0  0  0
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 13 50  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
 15 51  1  0  0  0  0
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 10 46  1  0  0  0  0
 21 57  1  0  0  0  0
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  8 42  1  0  0  0  0
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  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 12 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043077

> <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])(O[H])[C@]([H])(O[H])C([H])([H])[C@]13C([H])([H])[H])C([H])([H])N([H])C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO5/c1-11-5-6-17-21(2,3)19(27)16(26)9-22(17,4)23(11)8-13-15(25)7-12-14(18(13)29-23)10-24-20(12)28/h7,11,16-17,19,25-27H,5-6,8-10H2,1-4H3,(H,24,28)/t11-,16+,17-,19+,22-,23+/m0/s1

> <INCHI_KEY>
RUBLIKRGQGISNL-HKQXWODYSA-N

> <FORMULA>
C23H31NO5

> <MOLECULAR_WEIGHT>
401.503

> <EXACT_MASS>
401.220223102

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.40328334205461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,2'S,4'aS,6'S,7'R,8'aS)-4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-6-one

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.202209210333333

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.461599857431228

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.951809371093443

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3509766273318715

> <JCHEM_POLAR_SURFACE_AREA>
99.02000000000001

> <JCHEM_REFRACTIVITY>
108.43559999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,2'S,4'aS,6'S,7'R,8'aS)-4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-3',4',4'a,6',7,7',8,8'-octahydro-2'H,3H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 64  0  0  0  0  0  0  0  0999 V2000
    0.8384    3.4965   -2.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1483   -0.7981    0.1584 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4374   -0.0649    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073   -2.0877   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525   -1.2235    1.4233 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3498   -2.1937    1.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449   -0.0538    2.1238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1621   -0.6037    3.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4071    2.4017    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5223    2.9815   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556    2.3387   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0803    4.1167    0.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0933    0.7992   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894    0.2780   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751    1.0652   -1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311    0.6985   -1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768   -1.1087   -1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4900   -1.3222   -1.4161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1183   -0.2333   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2898   -0.1301   -0.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3313    4.3383   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    3.7795   -3.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153    2.3509   -3.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575    0.2275   -3.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541    1.3444   -4.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.1810   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205   -0.4053   -2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218   -0.6675   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047   -0.7439    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564    0.7777    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961    0.3019   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -2.7875    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443   -1.8711   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670   -2.6094   -1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -1.7271    2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -2.2470    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783    0.6036    2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292    0.1383    3.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969    0.0579    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362    1.5429    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391    2.3007    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    3.3861    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111    2.4549   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219    3.3346    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723    3.8376   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924    4.3367    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1808    2.4249    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113   -1.8411   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723   -1.2041   -2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953   -2.1709   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
  6  7  1  1
 14 15  1  1
  5 38  1  6
 25 24  1  0
  9 10  1  0
 18 17  1  0
 16 17  1  0
 18 24  2  0
 24 23  1  0
 16 25  1  6
 22 21  1  0
 16  2  1  0
 21 19  2  0
 19 18  1  0
 22 23  2  0
 14  5  1  0
 14 16  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 22  1  0
 11  9  1  0
  6  8  1  0
 11 13  1  0
  2  1  1  0
 19 20  1  0
  9  6  1  0
 11 12  1  0
  6  5  1  0
 28 29  2  0
 20 56  1  0
 17 54  1  0
 17 55  1  0
  2 33  1  6
  4 36  1  0
  4 37  1  0
  3 34  1  0
  3 35  1  0
 11 47  1  1
  9 45  1  1
 13 49  1  0
 13 50  1  0
  7 39  1  0
  7 40  1  0
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 15 51  1  0
 15 52  1  0
 15 53  1  0
 10 46  1  0
 21 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 12 48  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.838   3.497  -2.594  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.017   2.202  -2.539  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.840   1.033  -3.108  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.862   0.462  -2.125  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.209   0.046  -0.788  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.148  -0.798   0.158  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.437  -0.065   0.579  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.607  -2.088  -0.577  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.353  -1.224   1.423  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.350  -2.194   1.075  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.645  -0.054   2.124  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.162  -0.604   3.179  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.268   0.721   1.166  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.450   1.261  -0.111  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.407   2.402   0.329  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.624   1.824  -1.159  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.522   2.982  -0.608  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.856   2.339  -0.555  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.062   2.853  -0.086  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.080   4.117   0.421  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.218   2.075  -0.141  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.093   0.799  -0.676  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.889   0.278  -1.148  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.775   1.065  -1.083  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.531   0.699  -1.486  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.077  -1.109  -1.643  0.00  0.00           C+0
HETATM   27  N   UNK     0      -5.490  -1.322  -1.416  0.00  0.00           N+0
HETATM   28  C   UNK     0      -6.118  -0.233  -0.852  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.290  -0.130  -0.551  0.00  0.00           O+0
HETATM   30  H   UNK     0       1.826   3.394  -2.143  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.331   4.338  -2.117  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.007   3.780  -3.640  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.815   2.351  -3.244  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.158   0.228  -3.409  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.354   1.344  -4.026  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.671   1.181  -1.969  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.321  -0.405  -2.612  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.422  -0.668  -1.076  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.105  -0.744   1.124  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.256   0.778   1.246  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.996   0.302  -0.288  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.082  -2.788   0.122  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.344  -1.871  -1.357  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.767  -2.609  -1.047  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.013  -1.727   2.140  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.223  -2.247   1.867  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.378   0.604   2.598  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.629   0.138   3.602  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.097   0.058   0.891  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.736   1.543   1.721  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.739   2.301   1.365  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.934   3.386   0.282  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.311   2.455  -0.279  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.222   3.335   0.381  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.572   3.838  -1.286  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.992   4.337   0.677  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.181   2.425   0.211  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.511  -1.841  -1.061  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.872  -1.204  -2.712  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.995  -2.171  -1.631  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2   16    3    1   33                                             
CONECT    3    4    2   34   35                                             
CONECT    4    5    3   36   37                                             
CONECT    5   38   14    4    6                                             
CONECT    6    7    8    9    5                                             
CONECT    7    6   39   40   41                                             
CONECT    8    6   42   43   44                                             
CONECT    9   10   11    6   45                                             
CONECT   10    9   46                                                       
CONECT   11    9   13   12   47                                             
CONECT   12   11   48                                                       
CONECT   13   14   11   49   50                                             
CONECT   14   13   15    5   16                                             
CONECT   15   14   51   52   53                                             
CONECT   16   17   25    2   14                                             
CONECT   17   18   16   54   55                                             
CONECT   18   17   24   19                                                  
CONECT   19   21   18   20                                                  
CONECT   20   19   56                                                       
CONECT   21   22   19   57                                                  
CONECT   22   21   23   28                                                  
CONECT   23   24   22   26                                                  
CONECT   24   25   18   23                                                  
CONECT   25   24   16                                                       
CONECT   26   23   27   58   59                                             
CONECT   27   26   28   60                                                  
CONECT   28   27   22   29                                                  
CONECT   29   28                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    7                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   20                                                            
CONECT   57   21                                                            
CONECT   58   26                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  128    0
END

RDKit          3D

60 64  0  0  0  0  0  0  0  0999 V2000
    0.8384    3.4965   -2.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168    2.2022   -2.5388 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8398    1.0333   -3.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    0.4615   -2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.0463   -0.7875 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1483   -0.7981    0.1584 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4374   -0.0649    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6073   -2.0877   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525   -1.2235    1.4233 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3498   -2.1937    1.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449   -0.0538    2.1238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1621   -0.6037    3.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678    0.7208    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    1.2614   -0.1108 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4071    2.4017    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    1.8240   -1.1595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5223    2.9815   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556    2.3387   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624    2.8529   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803    4.1167    0.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2176    2.0754   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0933    0.7992   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894    0.2780   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7751    1.0652   -1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311    0.6985   -1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0768   -1.1087   -1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4900   -1.3222   -1.4161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1183   -0.2333   -0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2898   -0.1301   -0.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8264    3.3944   -2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    4.3383   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    3.7795   -3.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153    2.3509   -3.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575    0.2275   -3.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541    1.3444   -4.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    1.1810   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205   -0.4053   -2.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218   -0.6675   -1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047   -0.7439    1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564    0.7777    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961    0.3019   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -2.7875    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3443   -1.8711   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670   -2.6094   -1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129   -1.7271    2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232   -2.2470    1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783    0.6036    2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292    0.1383    3.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969    0.0579    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362    1.5429    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391    2.3007    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337    3.3861    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111    2.4549   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219    3.3346    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723    3.8376   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9924    4.3367    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1808    2.4249    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113   -1.8411   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8723   -1.2041   -2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953   -2.1709   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
  6  7  1  1
 14 15  1  1
  5 38  1  6
 25 24  1  0
  9 10  1  0
 18 17  1  0
 16 17  1  0
 18 24  2  0
 24 23  1  0
 16 25  1  6
 22 21  1  0
 16  2  1  0
 21 19  2  0
 19 18  1  0
 22 23  2  0
 14  5  1  0
 14 16  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 22  1  0
 11  9  1  0
  6  8  1  0
 11 13  1  0
  2  1  1  0
 19 20  1  0
  9  6  1  0
 11 12  1  0
  6  5  1  0
 28 29  2  0
 20 56  1  0
 17 54  1  0
 17 55  1  0
  2 33  1  6
  4 36  1  0
  4 37  1  0
  3 34  1  0
  3 35  1  0
 11 47  1  1
  9 45  1  1
 13 49  1  0
 13 50  1  0
  7 39  1  0
  7 40  1  0
  7 41  1  0
 15 51  1  0
 15 52  1  0
 15 53  1  0
 10 46  1  0
 21 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 12 48  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₁NO₅

Average Mass

401.5030 Da

Monoisotopic Mass

401.22022 Da

IUPAC Name

(2R,2'S,4'aS,6'S,7'R,8'aS)-4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-3,3',4',4'a,5',6,6',7,7',8,8',8'a-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-6-one

Traditional Name

(2R,2'S,4'aS,6'S,7'R,8'aS)-4,6',7'-trihydroxy-2',5',5',8'a-tetramethyl-3',4',4'a,6',7,7',8,8'-octahydro-2'H,3H-spiro[furo[2,3-e]isoindole-2,1'-naphthalene]-6-one

CAS Registry Number

Not Available

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])(O[H])[C@]([H])(O[H])C([H])([H])[C@]13C([H])([H])[H])C([H])([H])N([H])C2=O

InChI Identifier

InChI=1S/C23H31NO5/c1-11-5-6-17-21(2,3)19(27)16(26)9-22(17,4)23(11)8-13-15(25)7-12-14(18(13)29-23)10-24-20(12)28/h7,11,16-17,19,25-27H,5-6,8-10H2,1-4H3,(H,24,28)/t11-,16+,17-,19+,22-,23+/m0/s1

InChI Key

RUBLIKRGQGISNL-HKQXWODYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stachybotrys chartarum	JEOL database	Kong, F., et al, J. Nat. Prod. 77, 132 (2014)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Isoindolone
Coumaran
Isoindole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Cyclic alcohol
1,2-diol
Carboxamide group
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Ether
Oxacycle
Azacycle
Polyol
Hydrocarbon derivative
Alcohol
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
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	2.28	ALOGPS
logP	2.2	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	8.95	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.02 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	108.44 m³·mol⁻¹	ChemAxon
Polarizability	43.4 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31128897

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76335580

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kong, F., et al. (2014). Kong, F., et al, J. Nat. Prod. 77, 132 (2014). J. Nat. Prod..

Showing NP-Card for chartarlactam P (NP0043077)

MOL for NP0043077 (chartarlactam P)

3D MOL for NP0043077 (chartarlactam P)

3D SDF for NP0043077 (chartarlactam P)

3D-SDF for NP0043077 (chartarlactam P)

PDB for NP0043077 (chartarlactam P)

3D PDB for NP0043077 (chartarlactam P)

SMILES for NP0043077 (chartarlactam P)

INCHI for NP0043077 (chartarlactam P)

Structure for NP0043077 (chartarlactam P)

3D Structure for NP0043077 (chartarlactam P)