NP-MRD: Showing NP-Card for (+)-Anominine (NP0140831)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-06-29 21:54:01 UTC

Updated at

2022-06-29 21:54:01 UTC

NP-MRD ID

NP0140831

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Anominine

Description

Anominine belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. (+)-Anominine was first documented in 2008 (PMID: 18264578). Based on a literature review a small amount of articles have been published on Anominine (PMID: 32702474) (PMID: 26469304) (PMID: 22537293) (PMID: 20384301).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223542D          

 30 33  0  0  1  0            999 V2000
    0.0631   -3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700   -3.0135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4221   -3.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290   -3.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840   -2.6704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9319   -2.0573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1250   -2.2288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5729   -1.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279   -0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -1.2727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9938   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488   -0.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488    1.0183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -2.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909   -2.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979   -2.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499   -2.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4569   -2.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950   -3.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376   -3.0060    0.0000 O   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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  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  2  0  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 14 22  1  0  0  0  0
  7 23  1  1  0  0  0
  6 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  5 30  1  1  0  0  0
M  END

     RDKit          3D

 69 72  0  0  0  0  0  0  0  0999 V2000
    2.6104   -1.1049   -0.9384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3770   -0.6444   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004   -0.4898   -2.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555   -1.0482   -1.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -1.5918   -0.5136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5627   -1.7830   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574   -2.9554   -0.4675 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4785   -4.0709   -0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -3.3366    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109   -2.6592    1.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825   -1.4247    1.9140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0854   -1.4990    2.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -0.6313    0.5898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5613    0.4736    0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851    1.5665   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8943    2.4020    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1084    2.6460    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0073    3.4599    1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5767    2.0960   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357   -0.3416    0.5007 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3531    0.9429    0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    1.1571    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507    0.8577    1.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934    1.1266    1.4488 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263    1.6003    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201    2.0300   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220    2.4815   -1.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928    2.5118   -2.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2457    2.0805   -1.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.6224   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -1.2485   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0698   -1.3495   -1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    0.5989   -2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442   -0.8880   -2.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -1.9529   -2.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5483   -0.3916   -2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328   -0.9117   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418   -2.5276   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083   -2.2123    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -3.1308   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442   -5.0394   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842   -4.1897   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413   -4.0611   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690   -4.4494    0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4524   -3.3557    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855   -2.5389    2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -3.3480    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974   -0.6994    2.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2402   -1.1836    3.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204    0.9346    1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -0.0106    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4457    1.3442   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595    2.3153   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5124    2.7825    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8580    3.3005    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0627    3.1666    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9044    4.5198    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6301    2.4191   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803    1.0019   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332    2.4674   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829   -1.0997    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438    1.8082    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275    1.1553    2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431    0.4663    2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099    1.0150    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9621    2.0009   -0.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2809    2.8293   -2.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9197    2.8841   -3.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    2.1046   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 13 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 20  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  5 13  1  0
 30 22  1  0
 30 25  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
  7 40  1  6
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  1
 12 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 15 53  1  0
 16 54  1  0
 18 55  1  0
 18 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  1
 21 62  1  0
 21 63  1  0
 23 64  1  0
 24 65  1  0
 26 66  1  0
 27 67  1  0
 28 68  1  0
 29 69  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
  6 39  1  0
M  END


  Mrv1652306292223542D          

 30 33  0  0  1  0            999 V2000
    0.0631   -3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8700   -3.0135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4221   -3.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290   -3.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840   -2.6704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9319   -2.0573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1250   -2.2288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5729   -1.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279   -0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -0.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869   -1.2727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9938   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488   -0.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488    1.0183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -2.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909   -2.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979   -2.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499   -2.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4569   -2.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950   -3.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376   -3.0060    0.0000 O   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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  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  2  0  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 14 22  1  0  0  0  0
  7 23  1  1  0  0  0
  6 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  5 30  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0140831

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@H](O)[C@@]2(CCC=C(C)C)[C@H](CC3=CNC4=CC=CC=C34)C(=C)CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H39NO/c1-19(2)9-8-15-28-24(17-22-18-29-25-11-7-6-10-23(22)25)20(3)14-16-27(28,5)21(4)12-13-26(28)30/h6-7,9-11,18,21,24,26,29-30H,3,8,12-17H2,1-2,4-5H3/t21-,24-,26+,27+,28-/m1/s1

> <INCHI_KEY>
BSSPRCKKWJRAJZ-LSKARBNJSA-N

> <FORMULA>
C28H39NO

> <MOLECULAR_WEIGHT>
405.626

> <EXACT_MASS>
405.30316488

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       0.118  -5.945   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.624  -5.625   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.655  -6.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.161  -6.449   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.637  -4.985   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.606  -3.840   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.100  -4.161   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.069  -3.016   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.545  -1.551   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.052  -1.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.528   0.233   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.082  -2.376   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.589  -2.056   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.064  -0.591   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.159   0.655   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.064   1.901   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       7.529   1.425   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.863   2.195   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.196   1.425   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.196  -0.115   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.863  -0.885   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.529  -0.115   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.594  -4.481   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.113  -3.520   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.143  -4.665   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.649  -4.344   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.680  -5.489   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.186  -5.169   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.204  -6.953   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.044  -5.611   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5    7   12   24                                             
CONECT    7    6    2    8   23                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    6   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   14                                                  
CONECT   23    7                                                            
CONECT   24    6   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30    5                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₉NO

Average Mass

405.6260 Da

Monoisotopic Mass

405.30316 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@H](O)[C@@]2(CCC=C(C)C)[C@H](CC3=CNC4=CC=CC=C34)C(=C)CC[C@@]12C

InChI Identifier

InChI=1S/C28H39NO/c1-19(2)9-8-15-28-24(17-22-18-29-25-11-7-6-10-23(22)25)20(3)14-16-27(28,5)21(4)12-13-26(28)30/h6-7,9-11,18,21,24,26,29-30H,3,8,12-17H2,1-2,4-5H3/t21-,24-,26+,27+,28-/m1/s1

InChI Key

BSSPRCKKWJRAJZ-LSKARBNJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Substituted pyrrole
Benzenoid
Cyclic alcohol
Pyrrole
Heteroaromatic compound
Secondary alcohol
Azacycle
Alcohol
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen 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

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

10135375

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11961129

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gilchrist CLM, Lacey HJ, Vuong D, Pitt JI, Lange L, Lacey E, Pilgaard B, Chooi YH, Piggott AM: Comprehensive chemotaxonomic and genomic profiling of a biosynthetically talented Australian fungus, Aspergillus burnettii sp. nov. Fungal Genet Biol. 2020 Oct;143:103435. doi: 10.1016/j.fgb.2020.103435. Epub 2020 Jul 20. [PubMed:32702474 ]
Tang MC, Lin HC, Li D, Zou Y, Li J, Xu W, Cacho RA, Hillenmeyer ME, Garg NK, Tang Y: Discovery of Unclustered Fungal Indole Diterpene Biosynthetic Pathways through Combinatorial Pathway Reassembly in Engineered Yeast. J Am Chem Soc. 2015 Nov 4;137(43):13724-7. doi: 10.1021/jacs.5b06108. Epub 2015 Oct 21. [PubMed:26469304 ]
Bian M, Wang Z, Xiong X, Sun Y, Matera C, Nicolaou KC, Li A: Total syntheses of anominine and tubingensin A. J Am Chem Soc. 2012 May 16;134(19):8078-81. doi: 10.1021/ja302765m. Epub 2012 May 2. [PubMed:22537293 ]
Bradshaw B, Etxebarria-Jardi G, Bonjoch J: Total synthesis of (-)-anominine. J Am Chem Soc. 2010 May 5;132(17):5966-7. doi: 10.1021/ja101994q. [PubMed:20384301 ]
Bradshaw B, Etxebarria-Jardi G, Bonjoch J: Polycyclic framework synthesis of anominine and tubingensin A indole diterpenoids. Org Biomol Chem. 2008 Feb 21;6(4):772-8. doi: 10.1039/b718280e. Epub 2008 Jan 17. [PubMed:18264578 ]

Showing NP-Card for (+)-Anominine (NP0140831)

MOL for NP0140831 ((+)-Anominine)

3D MOL for NP0140831 ((+)-Anominine)

3D SDF for NP0140831 ((+)-Anominine)

3D-SDF for NP0140831 ((+)-Anominine)

PDB for NP0140831 ((+)-Anominine)

3D PDB for NP0140831 ((+)-Anominine)

SMILES for NP0140831 ((+)-Anominine)

INCHI for NP0140831 ((+)-Anominine)

Structure for NP0140831 ((+)-Anominine)

3D Structure for NP0140831 ((+)-Anominine)