NP-MRD: Showing NP-Card for (+)-19-epi-sclerotiamide (NP0331613)

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Record Information

Version

2.0

Created at

2023-05-05 12:00:34 UTC

Updated at

2024-09-03 04:16:16 UTC

NP-MRD ID

NP0331613

Natural Product DOI

https://doi.org/10.57994/0597

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-19-epi-sclerotiamide

Description

(+)-19-Epi-sclerotiamide belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. (+)-19-epi-sclerotiamide was first documented in 2023 (PMID: 37097072). Based on a literature review very few articles have been published on (+)-19-epi-sclerotiamide.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305052314002D          

 36 42  0  0  1  0            999 V2000
    0.7063    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031    0.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.8317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    0.0761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4147   -0.2250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0217    0.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    0.5846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -0.7437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2386   -0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095   -0.1350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1446   -0.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645   -1.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -1.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561   -0.5290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148    0.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681   -1.5341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487   -1.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055   -1.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424   -1.0374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3831   -0.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    0.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4088    0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574   -1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5717   -1.9956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575   -1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832   -0.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7833   -0.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3576   -0.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8411    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0999   -1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1319   -1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319   -1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589   -1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -2.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  1  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 10  1  0  0  0  0
 10 14  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 34  1  0  0  0  0
 21 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  2  0  0  0  0
M  END


  Mrv1652305052314002D          

 36 42  0  0  1  0            999 V2000
    0.7063    1.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031    0.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.8317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    0.0761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4147   -0.2250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0217    0.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    0.5846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -0.7437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2386   -0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8095   -0.1350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1446   -0.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645   -1.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296   -1.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561   -0.5290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148    0.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681   -1.5341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8487   -1.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055   -1.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -2.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424   -1.0374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3831   -0.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    0.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4088    0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574   -1.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5717   -1.9956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7575   -1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832   -0.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7833   -0.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3576   -0.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8411    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0999   -1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1319   -1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319   -1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589   -1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667   -2.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  1  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 10  1  0  0  0  0
 10 14  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 34  1  0  0  0  0
 21 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331613

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(O)[C@]23NC(=O)[C@@]4(CCCN4C2=O)C[C@@]3([H])C(C)(C)[C@@]11C(=O)NC2=C1C=CC1=C2C=CC(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29N3O5/c1-22(2)10-8-13-15(34-22)7-6-14-17(13)27-20(32)25(14)18(30)26-16(23(25,3)4)12-24(19(31)28-26)9-5-11-29(24)21(26)33/h6-8,10,16,18,30H,5,9,11-12H2,1-4H3,(H,27,32)(H,28,31)/t16-,18+,24+,25+,26-/m0/s1

> <INCHI_KEY>
CFJMAERFDLWMJL-NKSHKIKBSA-N

> <FORMULA>
C26H29N3O5

> <MOLECULAR_WEIGHT>
463.534

> <EXACT_MASS>
463.210721046

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
49.22261352135974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'R,3S,3'S,6'R,7'S)-6'-hydroxy-4',4',7,7-tetramethyl-2,7-dihydro-1H-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-2,8',13'-trione

> <JCHEM_LOGP>
1.1234225720000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.43843262168793

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.246349319213227

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3742938576905996

> <JCHEM_POLAR_SURFACE_AREA>
107.97

> <JCHEM_REFRACTIVITY>
124.6275

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,3S,3'S,6'R,7'S)-6'-hydroxy-4',4',7,7-tetramethyl-1H-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-3,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-2,8',13'-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-MAY-23         0                                  
HETATM    1  O   UNK     0       1.426   2.562   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.318   1.307   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.997   1.483   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.861   0.018   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.382  -0.486   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.505   0.568   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0       6.050   1.018   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       4.103  -1.515   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.290  -1.673   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.606  -0.209   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.361  -1.214   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.725  -2.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.333  -2.766   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.923  -1.070   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.417   0.319   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.888   0.498   0.000  0.00  0.00           O+0
HETATM   17  H   UNK     0       3.622  -2.978   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       5.317  -2.583   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.130  -3.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.099  -3.910   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.781  -2.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.153  -1.311   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.553   0.176   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.041   0.573   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.241  -2.401   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       8.541  -3.773   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      10.729  -2.004   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.129  -0.517   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.617  -0.119   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.705  -1.209   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.589   0.052   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.100  -1.861   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.305  -2.696   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.817  -3.094   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.020  -3.531   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.931  -4.619   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8   15                                             
CONECT    5    4    6    7   21                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9   17   18                                             
CONECT    9    8   10                                                       
CONECT   10    9   11    2   14                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   10   13   15                                                  
CONECT   15   14    4   16                                                  
CONECT   16   15                                                            
CONECT   17    8                                                            
CONECT   18    8   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18    5   22   35                                             
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   28                                                       
CONECT   25   22   26   27                                                  
CONECT   26   25   35                                                       
CONECT   27   25   28   34                                                  
CONECT   28   27   24   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33   27                                                       
CONECT   35   21   26   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₉N₃O₅

Average Mass

463.5340 Da

Monoisotopic Mass

463.21072 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]1(O)[C@]23NC(=O)[C@@]4(CCCN4C2=O)C[C@@]3([H])C(C)(C)[C@@]11C(=O)NC2=C1C=CC1=C2C=CC(C)(C)O1

InChI Identifier

InChI=1S/C26H29N3O5/c1-22(2)10-8-13-15(34-22)7-6-14-17(13)27-20(32)25(14)18(30)26-16(23(25,3)4)12-24(19(31)28-26)9-5-11-29(24)21(26)33/h6-8,10,16,18,30H,5,9,11-12H2,1-4H3,(H,27,32)(H,28,31)/t16-,18+,24+,25+,26-/m0/s1

InChI Key

CFJMAERFDLWMJL-NKSHKIKBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400, CDCl₃, simulated)	zhangcuixian@gzucm.edu.cn	guangzhou university of Chinese medicine	zhangcuixian	2024-05-11	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
versicolor CGF 9-1-2		Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
3-alkylindole
Alpha-amino acid or derivatives
Indolizidine
Indole or derivatives
Tetrahydropyridine
Piperidinone
Delta-lactam
Alkyl aryl ether
Benzenoid
Piperidine
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Cyclic alcohol
Secondary alcohol
Lactam
Carboxamide group
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-19-epi-sclerotiamide (NP0331613)

MOL for NP0331613 ((+)-19-epi-sclerotiamide)

3D MOL for NP0331613 ((+)-19-epi-sclerotiamide)

3D SDF for NP0331613 ((+)-19-epi-sclerotiamide)

3D-SDF for NP0331613 ((+)-19-epi-sclerotiamide)

PDB for NP0331613 ((+)-19-epi-sclerotiamide)

3D PDB for NP0331613 ((+)-19-epi-sclerotiamide)

SMILES for NP0331613 ((+)-19-epi-sclerotiamide)

INCHI for NP0331613 ((+)-19-epi-sclerotiamide)

Structure for NP0331613 ((+)-19-epi-sclerotiamide)

3D Structure for NP0331613 ((+)-19-epi-sclerotiamide)