NP-MRD: Showing NP-Card for Stachybotrylactam (NP0139055)

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Record Information

Version

2.0

Created at

2022-06-29 19:37:32 UTC

Updated at

2022-06-29 19:37:32 UTC

NP-MRD ID

NP0139055

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stachybotrylactam

Description

Stachybotrylactam belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. Stachybotrylactam was first documented in 2014 (PMID: 24694571). Based on a literature review a small amount of articles have been published on Stachybotrylactam (PMID: 30614271) (PMID: 33615927) (PMID: 32887224) (PMID: 33735295).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221372D          

 28 32  0  0  0  0            999 V2000
    3.2810    3.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    3.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4569    3.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482    2.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3039    2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9751    1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280    2.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192    0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993    0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    0.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411    1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    2.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    2.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    1.8044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410    0.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082   -0.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510    0.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610    2.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1202    2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 14 24  1  0  0  0  0
 10 25  1  0  0  0  0
  7 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
M  END

     RDKit          3D

 59 63  0  0  0  0  0  0  0  0999 V2000
   -1.0790    1.4873    1.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609    0.0256    1.8357 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4865   -0.1024    2.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267    0.1751    2.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    0.4014    0.6779 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0741    0.6770    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526    0.1254    0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930    2.2004    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760    0.2283   -1.3302 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6538    0.0077   -1.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589   -1.0163   -1.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.7725   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964   -0.7463    0.1097 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4216   -2.0901    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -0.5480    0.4800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2813   -1.7956    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456   -1.2363   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7835   -1.8497   -0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297   -3.1551   -0.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8207   -1.1096   -0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6397    0.2005   -1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932    0.7815   -1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325    0.0606   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0047    0.3494   -0.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352    2.1795   -1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970    2.4060   -2.1467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5335    1.2156   -1.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7583    1.0438   -2.1669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171    2.1392    2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248    1.8665    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0249    1.6694    2.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297   -0.5281    2.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3183    0.6356    3.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4420   -1.1030    3.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858    1.1122    2.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944   -0.6788    2.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003    1.3121    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4544   -0.9183    0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451    0.7059    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    0.3713    1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757    2.5510   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134    2.6615    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3561    2.4495    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.0302   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502   -0.9584   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453   -1.8735   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317   -1.2269   -2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    0.2231   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536   -1.5850   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966   -2.8545   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999   -2.5060    1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242   -2.1414    1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -2.4929   -0.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048   -2.2483    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3436   -3.7681    0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8265   -1.5200   -1.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    2.3682   -2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2389    2.8927   -0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1986    3.2717   -2.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 27  1  0
 27 28  2  0
 27 26  1  0
 26 25  1  0
 25 22  1  0
 22 23  2  0
 23 24  1  0
 15  2  1  0
 15 24  1  6
 13  5  1  0
 23 17  1  0
 22 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  1
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  1
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  6
 10 45  1  0
 11 46  1  0
 11 47  1  0
 12 48  1  0
 12 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 16 53  1  0
 16 54  1  0
 19 55  1  0
 20 56  1  0
 26 59  1  0
 25 57  1  0
 25 58  1  0
M  END


  Mrv1652306292221372D          

 28 32  0  0  0  0            999 V2000
    3.2810    3.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    3.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012    3.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4569    3.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482    2.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3039    2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9751    1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280    2.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    1.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192    0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1993    0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    0.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411    1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    2.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    2.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    1.8044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    0.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410    0.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082   -0.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510    0.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610    2.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1202    2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 14 24  1  0  0  0  0
 10 25  1  0  0  0  0
  7 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139055

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2C(C)(C)C(O)CCC2(C)C11CC2=C(O)C=C3C(=O)NCC3=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO4/c1-12-5-6-17-21(2,3)18(26)7-8-22(17,4)23(12)10-14-16(25)9-13-15(19(14)28-23)11-24-20(13)27/h9,12,17-18,25-26H,5-8,10-11H2,1-4H3,(H,24,27)

> <INCHI_KEY>
ZSVLMDBFFSSVAK-UHFFFAOYSA-N

> <FORMULA>
C23H31NO4

> <MOLECULAR_WEIGHT>
385.504

> <EXACT_MASS>
385.225308482

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.78137454924904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6'-dihydroxy-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>
3.76

> <JCHEM_LOGP>
3.2771128173333324

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.033335671828365

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.951828746783985

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7195857234497262

> <JCHEM_POLAR_SURFACE_AREA>
78.79

> <JCHEM_REFRACTIVITY>
107.07409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6'-dihydroxy-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

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       6.125   6.226   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.535   5.609   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.775   6.522   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.186   5.904   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.357   4.373   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.767   3.756   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.938   2.225   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.697   1.312   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.287   1.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.116   3.460   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.706   4.078   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.715   2.538   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.254   2.053   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.636   0.643   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.105   0.472   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.192   1.712   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.810   3.123   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.341   3.294   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.238   4.545   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.659   4.146   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.330   3.368   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.660   1.864   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.637   0.713   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.549  -0.598   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.219   2.209   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.348   1.607   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.434   5.144   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.291   3.979   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   27   28                                             
CONECT    7    6    8   26                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11   25                                             
CONECT   11   10    2   12   19                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   13   19                                                  
CONECT   19   18   11                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   16   23                                                  
CONECT   23   22                                                            
CONECT   24   14                                                            
CONECT   25   10                                                            
CONECT   26    7                                                            
CONECT   27    6                                                            
CONECT   28    6                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₁NO₄

Average Mass

385.5040 Da

Monoisotopic Mass

385.22531 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1CCC2C(C)(C)C(O)CCC2(C)C11CC2=C(O)C=C3C(=O)NCC3=C2O1

InChI Identifier

InChI=1S/C23H31NO4/c1-12-5-6-17-21(2,3)18(26)7-8-22(17,4)23(12)10-14-16(25)9-13-15(19(14)28-23)11-24-20(13)27/h9,12,17-18,25-26H,5-8,10-11H2,1-4H3,(H,24,27)

InChI Key

ZSVLMDBFFSSVAK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Isoindole
Coumaran
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Cyclic alcohol
Carboxamide group
Lactam
Secondary alcohol
Secondary carboxylic acid amide
Ether
Carboxylic acid derivative
Azacycle
Oxacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
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

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

28467773

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45934402

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu B, Oesker V, Wiese J, Malien S, Schmaljohann R, Imhoff JF: Spirocyclic drimanes from the marine fungus Stachybotrys sp. strain MF347. Mar Drugs. 2014 Apr 1;12(4):1924-38. doi: 10.3390/md12041924. [PubMed:24694571 ]
Feng JM, Li M, Zhao JL, Jia XN, Liu JM, Zhang M, Chen RD, Xie KB, Chen DW, Yu HB, Dai JG: Three new phenylspirodrimane derivatives with inhibitory effect towards potassium channel Kv1.3 from the fungus Stachybotrys chartarum. J Asian Nat Prod Res. 2019 Sep;21(9):887-894. doi: 10.1080/10286020.2018.1551372. Epub 2019 Jan 5. [PubMed:30614271 ]
Ulrich S, Gottschalk C, Biermaier B, Bahlinger E, Twaruzek M, Asmussen S, Schollenberger M, Valenta H, Ebel F, Danicke S: Occurrence of type A, B and D trichothecenes, zearalenone and stachybotrylactam in straw. Arch Anim Nutr. 2021 Apr;75(2):105-120. doi: 10.1080/1745039X.2021.1877075. Epub 2021 Feb 21. [PubMed:33615927 ]
Ulrich S, Schafer C: Toxin Production by Stachybotrys chartarum Genotype S on Different Culture Media. J Fungi (Basel). 2020 Sep 2;6(3):159. doi: 10.3390/jof6030159. [PubMed:32887224 ]
Bogus MI, Wronska AK, Kaczmarek A, Bogus-Sobocinska M: In vitro screening of 65 mycotoxins for insecticidal potential. PLoS One. 2021 Mar 18;16(3):e0248772. doi: 10.1371/journal.pone.0248772. eCollection 2021. [PubMed:33735295 ]

Showing NP-Card for Stachybotrylactam (NP0139055)

MOL for NP0139055 (Stachybotrylactam)

3D MOL for NP0139055 (Stachybotrylactam)

3D SDF for NP0139055 (Stachybotrylactam)

3D-SDF for NP0139055 (Stachybotrylactam)

PDB for NP0139055 (Stachybotrylactam)

3D PDB for NP0139055 (Stachybotrylactam)

SMILES for NP0139055 (Stachybotrylactam)

INCHI for NP0139055 (Stachybotrylactam)

Structure for NP0139055 (Stachybotrylactam)

3D Structure for NP0139055 (Stachybotrylactam)