NP-MRD: Showing NP-Card for Noonindole H (NP0331483)

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Record Information

Version

2.0

Created at

2023-02-01 04:01:09 UTC

Updated at

2024-09-03 04:15:52 UTC

NP-MRD ID

NP0331483

Natural Product DOI

https://doi.org/10.57994/0437

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Noonindole H

Description

Noonindole H belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Noonindole H was first documented in 2023 (PMID: 36662567). Based on a literature review very few articles have been published on Noonindole H.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652302012305012D          

 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
    6.4530    1.2333    0.0000 O   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
    7.7915    0.2685    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
    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
    5.7837    1.7157    0.0000 O   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
    7.7083   -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  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  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 16 26  1  0  0  0  0
 13 27  1  0  0  0  0
  9 28  1  1  0  0  0
  9 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  2  0  0  0  0
  6 33  1  6  0  0  0
  6 34  1  0  0  0  0
 29 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


  Mrv1652302012305012D          

 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
    6.4530    1.2333    0.0000 O   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
    7.7915    0.2685    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
    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
    5.7837    1.7157    0.0000 O   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
    7.7083   -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  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  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 16 26  1  0  0  0  0
 13 27  1  0  0  0  0
  9 28  1  1  0  0  0
  9 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  2  0  0  0  0
  6 33  1  6  0  0  0
  6 34  1  0  0  0  0
 29 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>
NP0331483

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC3=C(NC4=CC=CC=C34)[C@]1(C)[C@@]1(C)CC[C@]3(O)O[C@@]([H])(C(=O)C=C3[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/C33H43NO9/c1-30(2,43-29-26(39)25(38)24(37)23(15-35)41-29)28-22(36)14-20-19-10-9-16-13-18-17-7-5-6-8-21(17)34-27(18)32(16,4)31(19,3)11-12-33(20,40)42-28/h5-8,14,16,19,23-26,28-29,34-35,37-40H,9-13,15H2,1-4H3/t16-,19-,23+,24+,25-,26-,28-,29-,31-,32+,33-/m0/s1

> <INCHI_KEY>
ZNARJRXZUQCTKS-HYFXRSOJSA-N

> <FORMULA>
C33H43NO9

> <MOLECULAR_WEIGHT>
597.705

> <EXACT_MASS>
597.293781969

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
65.67394921725932

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,7R,11R,14S)-5-hydroxy-1,2-dimethyl-7-(2-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-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-8-one

> <JCHEM_LOGP>
2.4372544123333313

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.269041869267731

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.360918151769994

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083684260997

> <JCHEM_POLAR_SURFACE_AREA>
161.7

> <JCHEM_REFRACTIVITY>
155.83339999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7R,11R,14S)-5-hydroxy-1,2-dimethyl-7-(2-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-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-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

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  O   UNK     0      12.046   2.302   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.295   1.402   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      14.544   0.501   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      14.699   2.033   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.331   0.629   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.104   2.665   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      17.353   1.764   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.758   2.396   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.913   3.928   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      20.007   1.496   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      21.411   2.127   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      19.852  -0.037   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.101  -0.937   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      18.447  -0.668   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.292  -2.200   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.887  -2.832   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      17.198   0.232   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.068   3.438   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.796   3.203   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.486   0.138   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.735  -0.762   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.140  -0.131   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.389  -1.031   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   28   29                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13   31                                             
CONECT   12   11                                                            
CONECT   13   11   14   15   27                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   16                                                       
CONECT   27   13                                                            
CONECT   28    9                                                            
CONECT   29    9   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   11   32                                                  
CONECT   32   31                                                            
CONECT   33    6                                                            
CONECT   34    6   29   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

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₃NO₉

Average Mass

597.7050 Da

Monoisotopic Mass

597.29378 Da

IUPAC Name

(1S,2S,5S,7R,11R,14S)-5-hydroxy-1,2-dimethyl-7-(2-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-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-8-one

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(O)O[C@@]([H])(C(=O)C=C3[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/C33H43NO9/c1-30(2,43-29-26(39)25(38)24(37)23(15-35)41-29)28-22(36)14-20-19-10-9-16-13-18-17-7-5-6-8-21(17)34-27(18)32(16,4)31(19,3)11-12-33(20,40)42-28/h5-8,14,16,19,23-26,28-29,34-35,37-40H,9-13,15H2,1-4H3/t16-,19-,23+,24+,25-,26-,28-,29-,31-,32+,33-/m0/s1

InChI Key

ZNARJRXZUQCTKS-HYFXRSOJSA-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)	s.kankanamge@imb.uq.edu.au	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	s.kankanamge@imb.uq.edu.au	Not Available	Not Available	2024-05-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	s.kankanamge@imb.uq.edu.au	Not Available	Not Available	2024-05-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	s.kankanamge@imb.uq.edu.au	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	s.kankanamge@imb.uq.edu.au	Not Available	Not Available	2024-05-11	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	s.kankanamge@imb.uq.edu.au	Not Available	Not Available	2024-05-11	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
Aspergillus noonimiae		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpenoid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Naphthopyran
Alkyl glycoside
Naphthalene
Indole or derivatives
Indole
Dihydropyranone
Fatty acyl
Benzenoid
Pyran
Oxane
Monosaccharide
Hemiketal
Heteroaromatic compound
Alpha,beta-unsaturated ketone
Pyrroline
Pyrrole
Enone
Cyclic alcohol
Acryloyl-group
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
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	2.44	ChemAxon
pKa (Strongest Acidic)	11.36	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	161.7 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	155.83 m³·mol⁻¹	ChemAxon
Polarizability	65.67 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

171345697

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Noonindole H (NP0331483)

MOL for NP0331483 (Noonindole H)

3D MOL for NP0331483 (Noonindole H)

3D SDF for NP0331483 (Noonindole H)

3D-SDF for NP0331483 (Noonindole H)

PDB for NP0331483 (Noonindole H)

3D PDB for NP0331483 (Noonindole H)

SMILES for NP0331483 (Noonindole H)

INCHI for NP0331483 (Noonindole H)

Structure for NP0331483 (Noonindole H)

3D Structure for NP0331483 (Noonindole H)