NP-MRD: Showing NP-Card for (1s,2r,5s,7r,8s,9r,11s,12s,15s)-8,12,25-trihydroxy-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-(prop-1-en-2-yl)-6,10-dioxa-24-azahexacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁸,²³]pentacosa-18,20,22,24-tetraen-17-one (NP0321013)

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Record Information

Version

2.0

Created at

2022-09-11 22:59:31 UTC

Updated at

2022-09-11 22:59:31 UTC

NP-MRD ID

NP0321013

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,5s,7r,8s,9r,11s,12s,15s)-8,12,25-trihydroxy-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-(prop-1-en-2-yl)-6,10-dioxa-24-azahexacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁸,²³]pentacosa-18,20,22,24-tetraen-17-one

Description

Sulpinine C belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (1s,2r,5s,7r,8s,9r,11s,12s,15s)-8,12,25-trihydroxy-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-(prop-1-en-2-yl)-6,10-dioxa-24-azahexacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁸,²³]pentacosa-18,20,22,24-tetraen-17-one is found in Aspergillus sulphureus. Based on a literature review very few articles have been published on Sulpinine C.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122200592D          

 39 44  0  0  1  0            999 V2000
    9.0251    1.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6303    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0725    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1880    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0224    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2015    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5936   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8066   -0.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2354    1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314    1.1028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261    0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    1.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    0.2276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4006    1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624   -0.5777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2545   -1.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676   -0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -0.0826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1245   -0.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    0.1650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6806   -0.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -0.3928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1066   -0.1453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5013   -0.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    0.6600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8595    0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674    0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386    1.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5354    1.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223    0.9703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9302    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    0.4752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0602    1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585   -1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638   -0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375   -1.5169    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 12 10  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 32 31  1  1  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 15 35  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  1  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END


  Mrv1652309122200592D          

 39 44  0  0  1  0            999 V2000
    9.0251    1.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6303    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0725    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1880    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0224    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2015    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5936   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8066   -0.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2354    1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314    1.1028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261    0.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    1.5992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    0.2276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4006    1.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8624   -0.5777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2545   -1.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676   -0.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -0.0826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1245   -0.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    0.1650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6806   -0.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -0.3928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1066   -0.1453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5013   -0.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    0.6600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8595    0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674    0.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386    1.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5354    1.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223    0.9703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9302    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    1.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    0.4752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0602    1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585   -1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3638   -0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375   -1.5169    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 12 10  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 32 31  1  1  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 15 35  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  1  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0321013

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4CC(=O)C5=CC=C(C=C5N=C(O)[C@]34C)C(C)(C)C=C)[C@]22O[C@@H]2[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H41NO6/c1-8-28(4,5)18-9-10-20-21(15-18)33-27(36)30(7)19(16-22(20)34)11-14-31(37)29(30,6)13-12-23-32(31)26(39-32)24(35)25(38-23)17(2)3/h8-10,15,19,23-26,35,37H,1-2,11-14,16H2,3-7H3,(H,33,36)/t19-,23-,24-,25+,26+,29+,30+,31-,32-/m0/s1

> <INCHI_KEY>
VOYIMRFVBGSBTG-SBRCDQMXSA-N

> <FORMULA>
C32H41NO6

> <MOLECULAR_WEIGHT>
535.681

> <EXACT_MASS>
535.293388044

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
60.18287458334174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7R,8S,9R,11S,12S,15S)-8,12,25-trihydroxy-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-(prop-1-en-2-yl)-6,10-dioxa-24-azahexacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{9,11}.0^{18,23}]pentacosa-18(23),19,21,24-tetraen-17-one

> <JCHEM_LOGP>
4.807077440333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.808162938767119

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8931167178065555

> <JCHEM_PKA_STRONGEST_BASIC>
1.058101717963907

> <JCHEM_POLAR_SURFACE_AREA>
111.88000000000001

> <JCHEM_REFRACTIVITY>
148.6892

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7R,8S,9R,11S,12S,15S)-8,12,25-trihydroxy-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-(prop-1-en-2-yl)-6,10-dioxa-24-azahexacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{9,11}.0^{18,23}]pentacosa-18(23),19,21,24-tetraen-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      16.847   3.431   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.378   3.894   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.243   2.852   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.202   3.987   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.284   1.718   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.108   1.811   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.443   0.308   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.308  -0.733   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.839  -0.271   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.505   1.232   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.639   2.273   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       9.205   2.059   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       7.702   1.724   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.818   2.985   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.875   0.425   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.348   1.872   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.210  -1.078   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.075  -2.120   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.606  -1.657   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.272  -0.154   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.966  -1.663   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.803   0.308   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.137  -1.195   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.668  -0.733   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.199  -0.271   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.936  -1.312   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.135   1.232   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.604   1.694   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.739   0.653   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.939   3.197   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.999   2.273   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.468   1.811   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.603   2.852   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.072   2.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.406   0.887   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.712   2.396   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.509  -1.905   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.012  -1.571   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.897  -2.831   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   38                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    6                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   35                                             
CONECT   16   15                                                            
CONECT   17   15   18   37                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   35                                             
CONECT   21   20                                                            
CONECT   22   20   23   24   32                                             
CONECT   23   22   24                                                       
CONECT   24   23   22   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   32                                                       
CONECT   32   31   22   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   15   20   36                                             
CONECT   36   35                                                            
CONECT   37   17   38                                                       
CONECT   38   37    9   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₁NO₆

Average Mass

535.6810 Da

Monoisotopic Mass

535.29339 Da

IUPAC Name

(1S,2R,5S,7R,8S,9R,11S,12S,15S)-8,12,25-trihydroxy-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-(prop-1-en-2-yl)-6,10-dioxa-24-azahexacyclo[13.10.0.0^{2,12}.0^{5,11}.0^{9,11}.0^{18,23}]pentacosa-18(23),19,21,24-tetraen-17-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4CC(=O)C5=CC=C(C=C5N=C(O)[C@]34C)C(C)(C)C=C)[C@]22O[C@@H]2[C@H]1O

InChI Identifier

InChI=1S/C32H41NO6/c1-8-28(4,5)18-9-10-20-21(15-18)33-27(36)30(7)19(16-22(20)34)11-14-31(37)29(30,6)13-12-23-32(31)26(39-32)24(35)25(38-23)17(2)3/h8-10,15,19,23-26,35,37H,1-2,11-14,16H2,3-7H3,(H,33,36)/t19-,23-,24-,25+,26+,29+,30+,31-,32-/m0/s1

InChI Key

VOYIMRFVBGSBTG-SBRCDQMXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus sulphureus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Aryl ketone
Aryl alkyl ketone
1,4-dioxepane
Dioxepane
Benzenoid
Pyran
Oxane
Monosaccharide
Vinylogous amide
Cyclic alcohol
Tertiary alcohol
Carboxamide group
Ketone
Secondary carboxylic acid amide
Secondary alcohol
Lactam
Oxacycle
Azacycle
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.81	ChemAxon
pKa (Strongest Acidic)	4.89	ChemAxon
pKa (Strongest Basic)	1.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.88 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	148.69 m³·mol⁻¹	ChemAxon
Polarizability	60.18 Å³	ChemAxon
Number of Rings	6	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

C00023592

Chemspider ID

10256274

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15160830

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,5s,7r,8s,9r,11s,12s,15s)-8,12,25-trihydroxy-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-(prop-1-en-2-yl)-6,10-dioxa-24-azahexacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁸,²³]pentacosa-18,20,22,24-tetraen-17-one (NP0321013)

MOL for NP0321013 ((1s,2r,5s,7r,8s,9r,11s,12s,15s)-8,12,25-trihydroxy-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-(prop-1-en-2-yl)-6,10-dioxa-24-azahexacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁸,²³]pentacosa-18,20,22,24-tetraen-17-one)

3D MOL for NP0321013 ((1s,2r,5s,7r,8s,9r,11s,12s,15s)-8,12,25-trihydroxy-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-(prop-1-en-2-yl)-6,10-dioxa-24-azahexacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁸,²³]pentacosa-18,20,22,24-tetraen-17-one)

3D SDF for NP0321013 ((1s,2r,5s,7r,8s,9r,11s,12s,15s)-8,12,25-trihydroxy-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-(prop-1-en-2-yl)-6,10-dioxa-24-azahexacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁸,²³]pentacosa-18,20,22,24-tetraen-17-one)

3D-SDF for NP0321013 ((1s,2r,5s,7r,8s,9r,11s,12s,15s)-8,12,25-trihydroxy-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-(prop-1-en-2-yl)-6,10-dioxa-24-azahexacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁸,²³]pentacosa-18,20,22,24-tetraen-17-one)

PDB for NP0321013 ((1s,2r,5s,7r,8s,9r,11s,12s,15s)-8,12,25-trihydroxy-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-(prop-1-en-2-yl)-6,10-dioxa-24-azahexacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁸,²³]pentacosa-18,20,22,24-tetraen-17-one)

3D PDB for NP0321013 ((1s,2r,5s,7r,8s,9r,11s,12s,15s)-8,12,25-trihydroxy-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-(prop-1-en-2-yl)-6,10-dioxa-24-azahexacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁸,²³]pentacosa-18,20,22,24-tetraen-17-one)

SMILES for NP0321013 ((1s,2r,5s,7r,8s,9r,11s,12s,15s)-8,12,25-trihydroxy-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-(prop-1-en-2-yl)-6,10-dioxa-24-azahexacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁸,²³]pentacosa-18,20,22,24-tetraen-17-one)

INCHI for NP0321013 ((1s,2r,5s,7r,8s,9r,11s,12s,15s)-8,12,25-trihydroxy-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-(prop-1-en-2-yl)-6,10-dioxa-24-azahexacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁸,²³]pentacosa-18,20,22,24-tetraen-17-one)

Structure for NP0321013 ((1s,2r,5s,7r,8s,9r,11s,12s,15s)-8,12,25-trihydroxy-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-(prop-1-en-2-yl)-6,10-dioxa-24-azahexacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁸,²³]pentacosa-18,20,22,24-tetraen-17-one)

3D Structure for NP0321013 ((1s,2r,5s,7r,8s,9r,11s,12s,15s)-8,12,25-trihydroxy-1,2-dimethyl-21-(2-methylbut-3-en-2-yl)-7-(prop-1-en-2-yl)-6,10-dioxa-24-azahexacyclo[13.10.0.0²,¹².0⁵,¹¹.0⁹,¹¹.0¹⁸,²³]pentacosa-18,20,22,24-tetraen-17-one)