Np mrd loader

Showing NP-Card for Noonindole J (NP0331482)

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Record Information
Version2.0
Created at2023-02-01 04:00:58 UTC
Updated at2024-09-03 04:15:52 UTC
NP-MRD IDNP0331482
Natural Product DOIhttps://doi.org/10.57994/0436
Secondary Accession NumbersNone
Natural Product Identification
Common NameNoonindole J
DescriptionNoonindole J belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Noonindole J was first documented in 2023 (PMID: 36662567). Based on a literature review very few articles have been published on Noonindole J.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331482 (Noonindole J)


  Mrv1652302012305002D          

 46 52  0  0  1  0            999 V2000
    3.4402    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433   -0.1202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3601   -0.9410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1126   -0.6026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    0.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2789    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313    1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005    0.8949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3698    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174    0.0741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5342   -0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1222    0.7509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8746    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2130    0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    1.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2963    0.9452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0487    1.2836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1319    2.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7179    0.8012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4704    1.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6348   -0.0196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3040   -0.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8824   -0.3580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7992   -1.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0468   -1.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2131    0.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5362    1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2054    1.5717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4530    1.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650   -0.2643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9481    0.5565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818   -1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294   -1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386   -0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    0.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
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  9 32  1  0  0  0  0
  6 33  1  6  0  0  0
  6 34  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
  3 37  1  0  0  0  0
  2 38  1  0  0  0  0
 38 39  2  0  0  0  0
  5 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
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 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 38 46  1  0  0  0  0
M  END
Download

3D MOL for NP0331482 (Noonindole J)

Download
3D SDF for NP0331482 (Noonindole J)

  Mrv1652302012305002D          

 46 52  0  0  1  0            999 V2000
    3.4402    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433   -0.1202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3601   -0.9410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1126   -0.6026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538   -1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    0.2182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2789    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313    1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005    0.8949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3698    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174    0.0741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5342   -0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1222    0.7509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8746    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2130    0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    1.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2963    0.9452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0487    1.2836    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1319    2.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7179    0.8012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4704    1.1396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6348   -0.0196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3040   -0.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8824   -0.3580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7992   -1.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0468   -1.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2131    0.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5362    1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2054    1.5717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4530    1.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    0.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650   -0.2643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9481    0.5565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818   -1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294   -1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    0.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386   -0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    0.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 19 29  1  0  0  0  0
 16 30  1  0  0  0  0
 15 31  1  1  0  0  0
 15 32  1  0  0  0  0
  9 32  1  0  0  0  0
  6 33  1  6  0  0  0
  6 34  1  0  0  0  0
 11 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
  3 37  1  0  0  0  0
  2 38  1  0  0  0  0
 38 39  2  0  0  0  0
  5 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 38 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331482

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC3=C(NC4=CC=CC=C34)[C@]1(C)[C@@]1(C)CC[C@]3([H])O[C@@]([H])(CC[C@@]3(C)[C@]1([H])CC2)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H49NO7/c1-31(2,42-30-28(39)27(38)26(37)22(17-36)40-30)24-12-14-32(3)23-11-10-18-16-20-19-8-6-7-9-21(19)35-29(20)34(18,5)33(23,4)15-13-25(32)41-24/h6-9,18,22-28,30,35-39H,10-17H2,1-5H3/t18-,22+,23-,24-,25-,26+,27-,28-,30-,32-,33-,34+/m0/s1

> <INCHI_KEY>
MUNDEWVMJRVJKX-WLDKTFDPSA-N

> <FORMULA>
C34H49NO7

> <MOLECULAR_WEIGHT>
583.766

> <EXACT_MASS>
583.350902922

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
67.34235230575189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-({2-[(1S,2S,5S,7S,10S,11R,14S)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-16(24),17,19,21-tetraen-7-yl]propan-2-yl}oxy)oxane-3,4,5-triol

> <JCHEM_LOGP>
3.865086493999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199809528760849

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210051573412004

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083682757382

> <JCHEM_POLAR_SURFACE_AREA>
124.4

> <JCHEM_REFRACTIVITY>
157.43999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-({2-[(1S,2S,5S,7S,10S,11R,14S)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-16(24),17,19,21-tetraen-7-yl]propan-2-yl}oxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0331482 (Noonindole J)
Download
PDB for NP0331482 (Noonindole J)
HEADER    PROTEIN                                 01-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-FEB-23         0                                  
HETATM    1  C   UNK     0       6.422   1.316   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.428  -0.224   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.272  -1.757   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       7.677  -1.125   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0       4.767  -2.082   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.832   0.407   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.987   1.939   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.392   2.571   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.641   1.671   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      11.890   0.770   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0      10.486   0.138   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.331  -1.394   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.735  -0.762   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.140  -0.131   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.295   1.402   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.699   2.033   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.331   0.629   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.104   2.665   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      17.353   1.764   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.758   2.396   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.913   3.928   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      20.007   1.496   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      21.411   2.127   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      19.852  -0.037   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      21.101  -0.937   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      18.447  -0.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.292  -2.200   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.887  -2.832   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      17.198   0.232   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.068   3.438   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      13.450   2.934   0.000  0.00  0.00           H+0
HETATM   32  O   UNK     0      12.046   2.302   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.922   1.650   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.081  -0.493   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       9.237   1.039   0.000  0.00  0.00           H+0
HETATM   36  C   UNK     0       8.926  -2.025   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.522  -2.657   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.018   0.397   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.992  -0.752   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.583  -0.131   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.178  -0.762   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.071   0.138   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.084   1.671   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.489   2.302   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.738   1.402   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       4.243   1.727   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    6   38                                             
CONECT    3    2    4    5   37                                             
CONECT    4    3                                                            
CONECT    5    3   39                                                       
CONECT    6    2    7   33   34                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   32                                             
CONECT   10    9                                                            
CONECT   11    9   12   13   34                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   31   32                                             
CONECT   16   15   17   18   30                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   19                                                       
CONECT   30   16                                                            
CONECT   31   15                                                            
CONECT   32   15    9                                                       
CONECT   33    6                                                            
CONECT   34    6   11   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36    3                                                       
CONECT   38    2   39   46                                                  
CONECT   39   38    5   40                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40   46                                                  
CONECT   46   45   38                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

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3D PDB for NP0331482 (Noonindole J)
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SMILES for NP0331482 (Noonindole J)
[H][C@]12CC3=C(NC4=CC=CC=C34)[C@]1(C)[C@@]1(C)CC[C@]3([H])O[C@@]([H])(CC[C@@]3(C)[C@]1([H])CC2)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
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INCHI for NP0331482 (Noonindole J)
InChI=1S/C34H49NO7/c1-31(2,42-30-28(39)27(38)26(37)22(17-36)40-30)24-12-14-32(3)23-11-10-18-16-20-19-8-6-7-9-21(19)35-29(20)34(18,5)33(23,4)15-13-25(32)41-24/h6-9,18,22-28,30,35-39H,10-17H2,1-5H3/t18-,22+,23-,24-,25-,26+,27-,28-,30-,32-,33-,34+/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC34H49NO7
Average Mass583.7660 Da
Monoisotopic Mass583.35090 Da
IUPAC Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-({2-[(1S,2S,5S,7S,10S,11R,14S)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-16(24),17,19,21-tetraen-7-yl]propan-2-yl}oxy)oxane-3,4,5-triol
Traditional Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-({2-[(1S,2S,5S,7S,10S,11R,14S)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-16(24),17,19,21-tetraen-7-yl]propan-2-yl}oxy)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
[H][C@]12CC3=C(NC4=CC=CC=C34)[C@]1(C)[C@@]1(C)CC[C@]3([H])O[C@@]([H])(CC[C@@]3(C)[C@]1([H])CC2)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C34H49NO7/c1-31(2,42-30-28(39)27(38)26(37)22(17-36)40-30)24-12-14-32(3)23-11-10-18-16-20-19-8-6-7-9-21(19)35-29(20)34(18,5)33(23,4)15-13-25(32)41-24/h6-9,18,22-28,30,35-39H,10-17H2,1-5H3/t18-,22+,23-,24-,25-,26+,27-,28-,30-,32-,33-,34+/m0/s1
InChI KeyMUNDEWVMJRVJKX-WLDKTFDPSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)s.kankanamge@imb.uq.edu.auNot AvailableNot Available2024-05-11View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)s.kankanamge@imb.uq.edu.auNot AvailableNot Available2024-05-11View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)s.kankanamge@imb.uq.edu.auNot AvailableNot Available2024-05-11View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)s.kankanamge@imb.uq.edu.auNot AvailableNot Available2024-05-11View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)s.kankanamge@imb.uq.edu.auNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)s.kankanamge@imb.uq.edu.auNot AvailableNot Available2024-05-11View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aspergillus noonimiae
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesterterpenoids  
Direct ParentSesterterpenoids  
Alternative Parents
Substituents
  • Sesterterpenoid
    • 

  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • Fatty acyl glycoside
    • 

  • Naphthopyran
    • 

  • Alkyl glycoside
    • 

  • Naphthalene
    • 

  • Indole or derivatives
    • 

  • Indole
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Heteroaromatic compound
    • 

  • Pyrroline
    • 

  • Pyrrole
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Secondary amine
    • 

  • Ether
    • 

  • Secondary aliphatic amine
    • 

  • Dialkyl ether
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Alcohol
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.87ChemAxon
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area124.4 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity157.44 m³·mol⁻¹ChemAxon
Polarizability67.34 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound171350817  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. DOI: 10.1021/acs.jnatprod.2c01024
  2. PMID: 36662567