NP-MRD: Showing NP-Card for (1s,12r)-7-hydroxy-12-[(1r,4r,12r,16s)-7-hydroxy-8-methoxy-18-oxo-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-6(11),7,9,20-tetraen-9-yl]-5,15-diazatetracyclo[10.3.1.0¹,⁵.0⁶,¹¹]hexadeca-6,8,10-triene-4,16-dione (NP0300386)

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Record Information

Version

2.0

Created at

2022-09-10 12:45:38 UTC

Updated at

2022-09-10 12:45:39 UTC

NP-MRD ID

NP0300386

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,12r)-7-hydroxy-12-[(1r,4r,12r,16s)-7-hydroxy-8-methoxy-18-oxo-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-6(11),7,9,20-tetraen-9-yl]-5,15-diazatetracyclo[10.3.1.0¹,⁵.0⁶,¹¹]hexadeca-6,8,10-triene-4,16-dione

Description

Haplocidiphytine belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Based on a literature review very few articles have been published on Haplocidiphytine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102214452D          

 49 58  0  0  1  0            999 V2000
    4.8608   -3.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906   -2.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677   -1.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739   -1.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528   -0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075    2.0037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4500    1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0897    2.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8410    3.1810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995    3.4487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3546    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    4.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328    4.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052    4.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441    3.6347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    3.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    3.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    4.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    1.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030    1.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8123    2.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6085    2.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9692    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7520    0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    1.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761    0.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672    0.1338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  1  0  0  0
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  6 32  1  0  0  0  0
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 34  7  1  6  0  0  0
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 44  5  1  6  0  0  0
 34 44  1  0  0  0  0
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 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 37  1  1  0  0  0
 41 49  1  0  0  0  0
 34 49  1  0  0  0  0
M  END

     RDKit          3D

 87 96  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309102214452D          

 49 58  0  0  1  0            999 V2000
    4.8608   -3.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906   -2.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677   -1.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739   -1.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528   -0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075    2.0037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4500    1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0897    2.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8410    3.1810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9995    3.4487    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3546    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    4.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328    4.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052    4.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441    3.6347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    3.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    3.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    4.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    2.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    1.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030    1.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8123    2.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6085    2.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9692    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673    0.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472    0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509   -0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3308   -0.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356   -0.1665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1586    0.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589    0.9365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303    0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -0.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230   -0.3816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3472   -1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598   -0.9821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5337    0.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    1.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761    0.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672    0.1338    0.0000 C   0  0  2  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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 10 26  1  0  0  0  0
 14 27  1  1  0  0  0
 10 27  1  0  0  0  0
 27 28  2  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34  7  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44  5  1  6  0  0  0
 34 44  1  0  0  0  0
 41 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 37  1  1  0  0  0
 41 49  1  0  0  0  0
 34 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0300386

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)N1[C@@H]2CC[C@]34CC(=O)O[C@@]33N(CC[C@@]23C2=C1C(O)=C(OC)C(=C2)[C@@]12CCN[C@]3(CCC(=O)N3C3=C(O)C=CC=C13)C2=O)CC=C4

> <INCHI_IDENTIFIER>
InChI=1S/C37H38N4O8/c1-3-25(43)40-24-8-11-33-10-5-16-39-17-14-35(24,37(33,39)49-27(45)19-33)21-18-22(31(48-2)30(46)29(21)40)34-13-15-38-36(32(34)47)12-9-26(44)41(36)28-20(34)6-4-7-23(28)42/h4-7,10,18,24,38,42,46H,3,8-9,11-17,19H2,1-2H3/t24-,33-,34-,35-,36+,37+/m1/s1

> <INCHI_KEY>
NZMGEZAQKYJJHP-XJVVKNCFSA-N

> <FORMULA>
C37H38N4O8

> <MOLECULAR_WEIGHT>
666.731

> <EXACT_MASS>
666.2689642

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
68.14314737743047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,12R)-7-hydroxy-12-[(1R,4R,12R,16S)-7-hydroxy-8-methoxy-18-oxo-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.0^{1,16}.0^{4,12}.0^{6,11}.0^{12,16}]docosa-6(11),7,9,20-tetraen-9-yl]-5,15-diazatetracyclo[10.3.1.0^{1,5}.0^{6,11}]hexadeca-6,8,10-triene-4,16-dione

> <JCHEM_LOGP>
2.853282882999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.145690304639178

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.394375384848093

> <JCHEM_PKA_STRONGEST_BASIC>
5.875673763010931

> <JCHEM_POLAR_SURFACE_AREA>
148.95000000000002

> <JCHEM_REFRACTIVITY>
175.786

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12R)-7-hydroxy-12-[(1R,4R,12R,16S)-7-hydroxy-8-methoxy-18-oxo-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.0^{1,16}.0^{4,12}.0^{6,11}.0^{12,16}]docosa-6(11),7,9,20-tetraen-9-yl]-5,15-diazatetracyclo[10.3.1.0^{1,5}.0^{6,11}]hexadeca-6,8,10-triene-4,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       9.074  -6.122   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.383  -4.746   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.229  -3.459   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.766  -3.549   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       8.538  -2.083   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.245  -0.715   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.163   0.380   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.570   1.865   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.060   2.255   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.467   3.740   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.040   3.341   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.234   4.407   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      12.770   5.938   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      11.199   6.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.862   7.881   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.786   8.993   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.395   8.314   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.036   9.040   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       9.602   6.785   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       8.430   5.676   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.927   6.013   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.468   7.483   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.884   4.880   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.343   3.410   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.846   3.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.889   4.206   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.850   5.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.336   4.677   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.142   1.160   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.632   1.549   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.715   0.454   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.735  -0.325   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.818  -1.421   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.786  -0.311   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.763   0.880   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.932   2.177   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       5.337   1.748   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       3.686   2.333   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.483   1.370   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.691  -0.368   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.150  -0.712   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.381  -2.235   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.816  -2.795   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.018  -1.833   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.863   0.134   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.270   1.619   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.308   2.822   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.809   1.691   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       5.352   0.250   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   44                                                  
CONECT    6    5    7   32                                                  
CONECT    7    6    8   34                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   29                                                  
CONECT   10    9   11   26   27                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19   27                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   14   20                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   20   10                                                  
CONECT   27   14   10   28                                                  
CONECT   28   27                                                            
CONECT   29    9   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29    6   33                                                  
CONECT   33   32                                                            
CONECT   34    7   35   44   49                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   49                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   45   49                                             
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43    5   34                                                  
CONECT   45   41   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   37   41   34                                             
MASTER        0    0    0    0    0    0    0    0   49    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₃₈N₄O₈

Average Mass

666.7310 Da

Monoisotopic Mass

666.26896 Da

IUPAC Name

(1S,12R)-7-hydroxy-12-[(1R,4R,12R,16S)-7-hydroxy-8-methoxy-18-oxo-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.0^{1,16}.0^{4,12}.0^{6,11}.0^{12,16}]docosa-6(11),7,9,20-tetraen-9-yl]-5,15-diazatetracyclo[10.3.1.0^{1,5}.0^{6,11}]hexadeca-6,8,10-triene-4,16-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(=O)N1[C@@H]2CC[C@]34CC(=O)O[C@@]33N(CC[C@@]23C2=C1C(O)=C(OC)C(=C2)[C@@]12CCN[C@]3(CCC(=O)N3C3=C(O)C=CC=C13)C2=O)CC=C4

InChI Identifier

InChI=1S/C37H38N4O8/c1-3-25(43)40-24-8-11-33-10-5-16-39-17-14-35(24,37(33,39)49-27(45)19-33)21-18-22(31(48-2)30(46)29(21)40)34-13-15-38-36(32(34)47)12-9-26(44)41(36)28-20(34)6-4-7-23(28)42/h4-7,10,18,24,38,42,46H,3,8-9,11-17,19H2,1-2H3/t24-,33-,34-,35-,36+,37+/m1/s1

InChI Key

NZMGEZAQKYJJHP-XJVVKNCFSA-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 carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Phenylpiperidine
Tetrahydroquinolone
Aminoquinoline
Tetrahydroquinoline
Azaspirodecane
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Piperidinone
1-hydroxy-4-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Gamma butyrolactone
Benzenoid
N-alkylpyrrolidine
2-pyrrolidone
Pyrrolidone
Piperidine
Tertiary carboxylic acid amide
Pyrrolidine
Oxolane
Carboxamide group
Carboxylic acid ester
Ketone
Lactam
Lactone
Azacycle
Ether
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organooxygen compound
Amine
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organonitrogen compound
Organic oxygen compound
Organic oxide
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	2.85	ChemAxon
pKa (Strongest Acidic)	8.39	ChemAxon
pKa (Strongest Basic)	5.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	148.95 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	175.79 m³·mol⁻¹	ChemAxon
Polarizability	68.14 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	Yes	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

102273139

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,12r)-7-hydroxy-12-[(1r,4r,12r,16s)-7-hydroxy-8-methoxy-18-oxo-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-6(11),7,9,20-tetraen-9-yl]-5,15-diazatetracyclo[10.3.1.0¹,⁵.0⁶,¹¹]hexadeca-6,8,10-triene-4,16-dione (NP0300386)

MOL for NP0300386 ((1s,12r)-7-hydroxy-12-[(1r,4r,12r,16s)-7-hydroxy-8-methoxy-18-oxo-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-6(11),7,9,20-tetraen-9-yl]-5,15-diazatetracyclo[10.3.1.0¹,⁵.0⁶,¹¹]hexadeca-6,8,10-triene-4,16-dione)

3D MOL for NP0300386 ((1s,12r)-7-hydroxy-12-[(1r,4r,12r,16s)-7-hydroxy-8-methoxy-18-oxo-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-6(11),7,9,20-tetraen-9-yl]-5,15-diazatetracyclo[10.3.1.0¹,⁵.0⁶,¹¹]hexadeca-6,8,10-triene-4,16-dione)

3D SDF for NP0300386 ((1s,12r)-7-hydroxy-12-[(1r,4r,12r,16s)-7-hydroxy-8-methoxy-18-oxo-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-6(11),7,9,20-tetraen-9-yl]-5,15-diazatetracyclo[10.3.1.0¹,⁵.0⁶,¹¹]hexadeca-6,8,10-triene-4,16-dione)

3D-SDF for NP0300386 ((1s,12r)-7-hydroxy-12-[(1r,4r,12r,16s)-7-hydroxy-8-methoxy-18-oxo-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-6(11),7,9,20-tetraen-9-yl]-5,15-diazatetracyclo[10.3.1.0¹,⁵.0⁶,¹¹]hexadeca-6,8,10-triene-4,16-dione)

PDB for NP0300386 ((1s,12r)-7-hydroxy-12-[(1r,4r,12r,16s)-7-hydroxy-8-methoxy-18-oxo-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-6(11),7,9,20-tetraen-9-yl]-5,15-diazatetracyclo[10.3.1.0¹,⁵.0⁶,¹¹]hexadeca-6,8,10-triene-4,16-dione)

3D PDB for NP0300386 ((1s,12r)-7-hydroxy-12-[(1r,4r,12r,16s)-7-hydroxy-8-methoxy-18-oxo-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-6(11),7,9,20-tetraen-9-yl]-5,15-diazatetracyclo[10.3.1.0¹,⁵.0⁶,¹¹]hexadeca-6,8,10-triene-4,16-dione)

SMILES for NP0300386 ((1s,12r)-7-hydroxy-12-[(1r,4r,12r,16s)-7-hydroxy-8-methoxy-18-oxo-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-6(11),7,9,20-tetraen-9-yl]-5,15-diazatetracyclo[10.3.1.0¹,⁵.0⁶,¹¹]hexadeca-6,8,10-triene-4,16-dione)

INCHI for NP0300386 ((1s,12r)-7-hydroxy-12-[(1r,4r,12r,16s)-7-hydroxy-8-methoxy-18-oxo-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-6(11),7,9,20-tetraen-9-yl]-5,15-diazatetracyclo[10.3.1.0¹,⁵.0⁶,¹¹]hexadeca-6,8,10-triene-4,16-dione)

Structure for NP0300386 ((1s,12r)-7-hydroxy-12-[(1r,4r,12r,16s)-7-hydroxy-8-methoxy-18-oxo-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-6(11),7,9,20-tetraen-9-yl]-5,15-diazatetracyclo[10.3.1.0¹,⁵.0⁶,¹¹]hexadeca-6,8,10-triene-4,16-dione)

3D Structure for NP0300386 ((1s,12r)-7-hydroxy-12-[(1r,4r,12r,16s)-7-hydroxy-8-methoxy-18-oxo-5-propanoyl-17-oxa-5,15-diazahexacyclo[13.4.3.0¹,¹⁶.0⁴,¹².0⁶,¹¹.0¹²,¹⁶]docosa-6(11),7,9,20-tetraen-9-yl]-5,15-diazatetracyclo[10.3.1.0¹,⁵.0⁶,¹¹]hexadeca-6,8,10-triene-4,16-dione)