NP-MRD: Showing NP-Card for 14,16-epiascomylactam B (NP0332392)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-01-22 04:00:45 UTC

Updated at

2024-09-03 04:19:02 UTC

NP-MRD ID

NP0332392

Natural Product DOI

https://doi.org/10.57994/1611

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14,16-epiascomylactam B

Description

14,16-epiascomylactam B was first documented in 2024 (PMID: 38427823). Based on a literature review very few articles have been published on 14,16-epiascomylactam B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01222404002D          

 39 45  0  0  0  0            999 V2000
    0.2765   -2.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753   -1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709   -2.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715   -0.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464   -0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833    0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176    2.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801    3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    3.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    3.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601    2.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623    2.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783    1.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391   -0.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453    0.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611   -0.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    2.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    2.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547    1.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898    0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595    1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619    0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244    1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    2.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -0.9254    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
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 22 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  2  0  0  0  0
 15 26  1  0  0  0  0
 26 27  2  0  0  0  0
 12 27  1  0  0  0  0
 10 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
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 36  1  0  0  0  0
  9 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
  2 39  1  0  0  0  0
  6 39  1  0  0  0  0
M  END


  Mrv2104 01222404002D          

 39 45  0  0  0  0            999 V2000
    0.2765   -2.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753   -1.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709   -2.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715   -0.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464   -0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833    0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3856    0.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176    2.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801    3.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    3.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036    3.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601    2.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0623    2.5913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783    1.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6345    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391   -0.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7080    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453    0.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611   -0.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    2.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988    2.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547    1.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898    0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922    0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3595    1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619    0.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1244    1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    2.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2980    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170   -0.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -1.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -0.9254    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
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 17 23  1  0  0  0  0
 22 24  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  2  0  0  0  0
 15 26  1  0  0  0  0
 26 27  2  0  0  0  0
 12 27  1  0  0  0  0
 10 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
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 36  1  0  0  0  0
  9 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
  2 39  1  0  0  0  0
  6 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332392

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(C)=CC2(C)C3C4C(OC5=CC=C(CC6(O)NC(=O)C(=C6)C3=O)C=C5)C3C(CC(C)CC3C)C4C(C)=C12

> <INCHI_IDENTIFIER>
InChI=1/C34H41NO4/c1-16-11-17(2)25-23(12-16)26-20(5)28-19(4)18(3)13-33(28,6)29-27(26)31(25)39-22-9-7-21(8-10-22)14-34(38)15-24(30(29)36)32(37)35-34/h7-10,13,15-17,19,23,25-27,29,31,38H,11-12,14H2,1-6H3,(H,35,37)

> <INCHI_KEY>
LLDBYBFRGSYHAF-UHFFFAOYNA-N

> <FORMULA>
C34H41NO4

> <MOLECULAR_WEIGHT>
527.705

> <EXACT_MASS>
527.303558804

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.955199069901745

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22-hydroxy-5,7,11,13,14,16-hexamethyl-2-oxa-21-azaheptacyclo[22.2.2.1^{3,10}.1^{19,22}.0^{4,9}.0^{12,16}.0^{17,30}]triaconta-1(26),11,14,19(29),24,27-hexaene-18,20-dione

> <JCHEM_LOGP>
5.378640445

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.336305618536999

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.627142133188546

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4881948492519466

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
153.2982

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
22-hydroxy-5,7,11,13,14,16-hexamethyl-2-oxa-21-azaheptacyclo[22.2.2.1^{3,10}.1^{19,22}.0^{4,9}.0^{12,16}.0^{17,30}]triaconta-1(26),11,14,19(29),24,27-hexaene-18,20-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JAN-24         0                                  
HETATM    1  C   UNK     0       0.516  -4.428   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.447  -3.202   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.987  -3.234   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.866  -4.499   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.493  -1.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.267  -0.848   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.633  -0.138   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.209   0.707   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.720   1.406   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.149   2.910   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.033   4.534   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.896   5.892   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.602   7.296   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.141   7.415   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.113   6.168   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.526   5.348   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.344   3.923   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.583   4.837   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       7.426   2.761   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       6.784   1.333   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.540  -0.009   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.240   1.525   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.055   3.073   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.818   0.804   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.221  -0.682   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.387   4.817   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.865   4.680   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.409   2.881   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.848   1.405   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.345   1.047   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.404   2.165   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.902   1.807   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.965   3.641   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.468   3.999   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.029   5.475   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.556   0.495   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.405  -1.067   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.664  -1.955   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.002  -1.727   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8   39                                             
CONECT    7    6                                                            
CONECT    8    6    9   24                                                  
CONECT    9    8   10   36                                                  
CONECT   10    9   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   23                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22   17                                                       
CONECT   24   22    8   25                                                  
CONECT   25   24                                                            
CONECT   26   15   27                                                       
CONECT   27   26   12                                                       
CONECT   28   10   29   34                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   28   35                                                  
CONECT   35   34                                                            
CONECT   36   29    9   37                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    2    6                                                  
MASTER        0    0    0    0    0    0    0    0   39    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₁NO₄

Average Mass

527.7050 Da

Monoisotopic Mass

527.30356 Da

IUPAC Name

22-hydroxy-5,7,11,13,14,16-hexamethyl-2-oxa-21-azaheptacyclo[22.2.2.1^{3,10}.1^{19,22}.0^{4,9}.0^{12,16}.0^{17,30}]triaconta-1(26),11,14,19(29),24,27-hexaene-18,20-dione

Traditional Name

22-hydroxy-5,7,11,13,14,16-hexamethyl-2-oxa-21-azaheptacyclo[22.2.2.1^{3,10}.1^{19,22}.0^{4,9}.0^{12,16}.0^{17,30}]triaconta-1(26),11,14,19(29),24,27-hexaene-18,20-dione

CAS Registry Number

Not Available

SMILES

CC1C(C)=CC2(C)C3C4C(OC5=CC=C(CC6(O)NC(=O)C(=C6)C3=O)C=C5)C3C(CC(C)CC3C)C4C(C)=C12

InChI Identifier

InChI=1/C34H41NO4/c1-16-11-17(2)25-23(12-16)26-20(5)28-19(4)18(3)13-33(28,6)29-27(26)31(25)39-22-9-7-21(8-10-22)14-34(38)15-24(30(29)36)32(37)35-34/h7-10,13,15-17,19,23,25-27,29,31,38H,11-12,14H2,1-6H3,(H,35,37)

InChI Key

LLDBYBFRGSYHAF-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.179900881, C2D6OS, simulated)	1937171172@qq.com	SCSIO	yaofeihua	2024-05-02	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
sp.		Not Available
sp. SCSIO 41821		Not Available

Chemical Taxonomy

Classification

Not classified

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	5.38	ChemAxon
pKa (Strongest Acidic)	10.63	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.63 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	153.3 m³·mol⁻¹	ChemAxon
Polarizability	58.96 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

Yao FH, Liang X, Shen WB, Lu XH, Li GC, Qi SH: Microascones, Decahydrofluorene-Class Alkaloids from the Marine-Derived Fungus Microascus sp. SCSIO 41821. J Nat Prod. 2024 Apr 26;87(4):810-819. doi: 10.1021/acs.jnatprod.3c00984. Epub 2024 Mar 1. [PubMed:38427823 ]

Showing NP-Card for 14,16-epiascomylactam B (NP0332392)

MOL for NP0332392 (14,16-epiascomylactam B)

3D MOL for NP0332392 (14,16-epiascomylactam B)

3D SDF for NP0332392 (14,16-epiascomylactam B)

3D-SDF for NP0332392 (14,16-epiascomylactam B)

PDB for NP0332392 (14,16-epiascomylactam B)

3D PDB for NP0332392 (14,16-epiascomylactam B)

SMILES for NP0332392 (14,16-epiascomylactam B)

INCHI for NP0332392 (14,16-epiascomylactam B)

Structure for NP0332392 (14,16-epiascomylactam B)

3D Structure for NP0332392 (14,16-epiascomylactam B)