NP-MRD: Showing NP-Card for Noonindole A (NP0331431)

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Record Information

Version

2.0

Created at

2023-01-12 04:04:19 UTC

Updated at

2024-09-03 04:15:44 UTC

NP-MRD ID

NP0331431

Natural Product DOI

https://doi.org/10.57994/0379

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Noonindole A

Description

Noonindole A belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Noonindole A was first documented in 2022 (PMID: 36355021). Based on a literature review very few articles have been published on Noonindole A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652301122305042D          

 45 50  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  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  2  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
    7.2054    1.5717    0.0000 H   0  0  0  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
    7.5362    1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2130    0.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7083   -0.5523    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  1  0  0  0  0  0  0  0  0  0
    5.5342   -0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818   -1.0851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4511   -1.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679   -2.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155   -2.7267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9462   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938   -2.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311   -1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323   -3.5475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016   -4.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799   -3.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0372   -2.8707    0.0000 O   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  2  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
  9 15  1  0  0  0  0
 14 16  1  1  0  0  0
 14 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 21  2  0  0  0  0
  6 22  1  6  0  0  0
  6 23  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 27 35  2  0  0  0  0
 25 36  1  0  0  0  0
  3 36  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  2  0  0  0  0
  5 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  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 37 45  1  0  0  0  0
M  END


  Mrv1652301122305042D          

 45 50  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  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  2  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
    7.2054    1.5717    0.0000 H   0  0  0  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
    7.5362    1.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2130    0.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7083   -0.5523    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  1  0  0  0  0  0  0  0  0  0
    5.5342   -0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818   -1.0851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4511   -1.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679   -2.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155   -2.7267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9462   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1938   -2.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311   -1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323   -3.5475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016   -4.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799   -3.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0372   -2.8707    0.0000 O   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  2  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
  9 15  1  0  0  0  0
 14 16  1  1  0  0  0
 14 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 21  2  0  0  0  0
  6 22  1  6  0  0  0
  6 23  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  1  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 27 35  2  0  0  0  0
 25 36  1  0  0  0  0
  3 36  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  2  0  0  0  0
  5 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  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 37 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331431

> <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])(C(=O)C=C3[C@]1(O)[C@H](C2)OC(=O)[C@H](C(C)C)N(C)C)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C34H46N2O6/c1-18(2)27(36(7)8)30(38)42-26-16-19-15-21-20-11-9-10-12-23(20)35-28(21)33(19,6)32(5)14-13-25-22(34(26,32)40)17-24(37)29(41-25)31(3,4)39/h9-12,17-19,25-27,29,35,39-40H,13-16H2,1-8H3/t19-,25+,26+,27+,29+,32-,33-,34+/m1/s1

> <INCHI_KEY>
ULEGBWKPMBYRPR-UCMFMRGPSA-N

> <FORMULA>
C34H46N2O6

> <MOLECULAR_WEIGHT>
578.75

> <EXACT_MASS>
578.335587209

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
66.07263536993017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7R,11S,12S,14R)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaen-12-yl (2S)-2-(dimethylamino)-3-methylbutanoate

> <JCHEM_LOGP>
4.337063015999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.150585412741268

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.779945979415245

> <JCHEM_PKA_STRONGEST_BASIC>
6.725862475552561

> <JCHEM_POLAR_SURFACE_AREA>
112.09

> <JCHEM_REFRACTIVITY>
160.64799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7R,11S,12S,14R)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaen-12-yl (2S)-2-(dimethylamino)-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-JAN-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      11.735  -0.762   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.140  -0.131   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.295   1.402   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.046   2.302   0.000  0.00  0.00           O+0
HETATM   16  H   UNK     0      13.450   2.934   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      14.699   2.033   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.068   3.438   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.331   0.629   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.104   2.665   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.389  -1.031   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.922   1.650   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.081  -0.493   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.331  -1.394   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.926  -2.025   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.175  -2.926   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.020  -4.458   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.616  -5.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.366  -4.189   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.962  -4.821   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.591  -2.858   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       8.460  -6.622   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       9.710  -7.522   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.056  -7.254   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.269  -5.359   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.522  -2.657   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.018   0.397   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.992  -0.752   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.583  -0.131   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.178  -0.762   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.071   0.138   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.084   1.671   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.489   2.302   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.738   1.402   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       4.243   1.727   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    6   37                                             
CONECT    3    2    4    5   36                                             
CONECT    4    3                                                            
CONECT    5    3   38                                                       
CONECT    6    2    7   22   23                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   15                                             
CONECT   10    9                                                            
CONECT   11    9   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15   16   17                                             
CONECT   15   14    9                                                       
CONECT   16   14                                                            
CONECT   17   14   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   13                                                            
CONECT   22    6                                                            
CONECT   23    6   11   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   28   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   27                                                            
CONECT   36   25    3                                                       
CONECT   37    2   38   45                                                  
CONECT   38   37    5   39                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39   45                                                  
CONECT   45   44   37                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₆N₂O₆

Average Mass

578.7500 Da

Monoisotopic Mass

578.33559 Da

IUPAC Name

(1S,2R,5S,7R,11S,12S,14R)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaen-12-yl (2S)-2-(dimethylamino)-3-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12CC3=C(NC4=CC=CC=C34)[C@]1(C)[C@@]1(C)CC[C@]3([H])O[C@@]([H])(C(=O)C=C3[C@]1(O)[C@H](C2)OC(=O)[C@H](C(C)C)N(C)C)C(C)(C)O

InChI Identifier

InChI=1S/C34H46N2O6/c1-18(2)27(36(7)8)30(38)42-26-16-19-15-21-20-11-9-10-12-23(20)35-28(21)33(19,6)32(5)14-13-25-22(34(26,32)40)17-24(37)29(41-25)31(3,4)39/h9-12,17-19,25-27,29,35,39-40H,13-16H2,1-8H3/t19-,25+,26+,27+,29+,32-,33-,34+/m1/s1

InChI Key

ULEGBWKPMBYRPR-UCMFMRGPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	uqskanka@uq.edu.au	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	uqskanka@uq.edu.au	Not Available	Not Available	2024-05-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	uqskanka@uq.edu.au	Not Available	Not Available	2024-05-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	uqskanka@uq.edu.au	Not Available	Not Available	2024-05-11	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	uqskanka@uq.edu.au	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	uqskanka@uq.edu.au	Not Available	Not Available	2024-05-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	uqskanka@uq.edu.au	Not Available	Not Available	2023-01-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	uqskanka@uq.edu.au	Not Available	Not Available	2023-01-12	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	uqskanka@uq.edu.au	Not Available	Not Available	2023-01-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	uqskanka@uq.edu.au	Not Available	Not Available	2023-01-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	uqskanka@uq.edu.au	Not Available	Not Available	2023-01-12	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	uqskanka@uq.edu.au	Not Available	Not Available	2023-01-12	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
noonimiae		Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Naphthopyran
Valine or derivatives
Alpha-amino acid ester
Naphthalene
Alpha-amino acid or derivatives
Indole or derivatives
Indole
B'-hydroxy-alpha,beta-unsaturated-ketone
Fatty acid ester
Dihydropyranone
Fatty acyl
Benzenoid
Pyran
Monosaccharide
Beta-hydroxy ketone
Heteroaromatic compound
Alpha,beta-unsaturated ketone
Tertiary alcohol
Pyrroline
Pyrrole
Enone
Cyclic alcohol
Acryloyl-group
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Ketone
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
Ether
Secondary aliphatic amine
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.34	ChemAxon
pKa (Strongest Acidic)	12.78	ChemAxon
pKa (Strongest Basic)	6.73	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	112.09 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	160.65 m³·mol⁻¹	ChemAxon
Polarizability	66.07 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	Yes	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

Not Available

Showing NP-Card for Noonindole A (NP0331431)

MOL for NP0331431 (Noonindole A)

3D MOL for NP0331431 (Noonindole A)

3D SDF for NP0331431 (Noonindole A)

3D-SDF for NP0331431 (Noonindole A)

PDB for NP0331431 (Noonindole A)

3D PDB for NP0331431 (Noonindole A)

SMILES for NP0331431 (Noonindole A)

INCHI for NP0331431 (Noonindole A)

Structure for NP0331431 (Noonindole A)

3D Structure for NP0331431 (Noonindole A)