NP-MRD: Showing NP-Card for (+)-Hamacanthin A (NP0075957)

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Record Information

Version

1.0

Created at

2022-04-28 21:09:22 UTC

Updated at

2022-04-28 21:09:22 UTC

NP-MRD ID

NP0075957

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Hamacanthin A

Description

Hamacanthine A 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. (+)-Hamacanthin A is found in Spongosorites sp. Based on a literature review very few articles have been published on Hamacanthine A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223092D          

 27 31  0  0  1  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783    3.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    4.4429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    3.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624    2.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768    3.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624    4.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913    4.6004    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 15 17  1  0  0  0  0
  1 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 41 45  0  0  0  0  0  0  0  0999 V2000
    1.5456   -1.5270   -1.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575   -0.7471   -0.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033   -0.8642   -0.9574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596    0.2754   -0.5339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6564   -0.4098    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6744   -1.5779    0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743   -1.9524    1.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7607   -1.0029    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1251   -0.8280    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6777    0.3222   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5647    0.5430   -0.1097 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8751    1.2733   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4802    1.0798   -0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9731   -0.0526   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501    0.9200    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126    0.9434    0.7024 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792    0.2002    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    0.4466    0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    1.4099    1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5499    1.5596    1.3475 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1208    0.7557    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4152    0.5297    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181   -0.3675   -0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5063   -0.6951   -1.5082 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6925   -1.0470   -1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882   -0.8182   -1.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882    0.0768   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -1.7184   -1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674    0.9247   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831   -2.1189    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2965   -2.8090    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7572   -1.5500    0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2719    2.1725   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571    1.8236   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890    2.0429    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635    0.6935    1.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    1.9567    1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1001    2.1973    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113    1.0589    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9410   -1.7570   -2.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593   -1.3628   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 17  2  1  0
  2  1  2  0
  2  3  1  0
  8  9  2  0
  9 10  1  0
  5 14  1  0
  3  4  1  0
 27 18  1  0
 27 21  1  0
 12 33  1  0
 13 34  1  0
  7 31  1  0
  6 30  1  0
  4 29  1  6
 15 35  1  0
 15 36  1  0
 19 37  1  0
 20 38  1  0
 22 39  1  0
 25 40  1  0
 26 41  1  0
  3 28  1  0
  9 32  1  0
M  END


  Mrv1652304282223092D          

 27 31  0  0  1  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783    3.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    4.4429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    3.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624    2.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768    3.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6624    4.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0913    4.6004    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 15 17  1  0  0  0  0
  1 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0075957

> <DATABASE_NAME>
NP-MRD

> <SMILES>
BrC1=CC=C2C(NC=C2[C@H]2CN=C(C3=CNC4=CC(Br)=CC=C34)C(=O)N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14Br2N4O/c21-10-1-3-12-14(7-23-16(12)5-10)18-9-25-19(20(27)26-18)15-8-24-17-6-11(22)2-4-13(15)17/h1-8,18,23-24H,9H2,(H,26,27)/t18-/m1/s1

> <INCHI_KEY>
LJVUNJVGWMVCQH-GOSISDBHSA-N

> <FORMULA>
C20H14Br2N4O

> <MOLECULAR_WEIGHT>
486.167

> <EXACT_MASS>
483.953437

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
43.60919348004589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-3,6-bis(6-bromo-1H-indol-3-yl)-1,2,5,6-tetrahydropyrazin-2-one

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
4.491302991333333

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.521158693615835

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.935870644305655

> <JCHEM_PKA_STRONGEST_BASIC>
2.1570962044348616

> <JCHEM_POLAR_SURFACE_AREA>
73.03999999999999

> <JCHEM_REFRACTIVITY>
111.66080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-3,6-bis(6-bromo-1H-indol-3-yl)-5,6-dihydro-1H-pyrazin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -0.744   1.408   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.250   1.728   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.726   3.192   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.232   3.513   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.696   4.337   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.189   4.017   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.287   2.552   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.171   5.802   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.266   7.047   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -2.171   8.293   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -3.636   7.817   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.636   6.277   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.970   5.507   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.303   6.277   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.303   7.817   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.970   8.587   0.000  0.00  0.00           C+0
HETATM   17 Br   UNK     0      -7.637   8.587   0.000  0.00  0.00          Br+0
HETATM   18  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.268  -2.549   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   27 Br   UNK     0       5.198  -2.843   0.000  0.00  0.00          Br+0
CONECT    1    2    7   18                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    1                                                       
CONECT    8    5    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    8   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15                                                            
CONECT   18    1   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   18   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₄Br₂N₄O

Average Mass

486.1670 Da

Monoisotopic Mass

483.95344 Da

IUPAC Name

(6S)-3,6-bis(6-bromo-1H-indol-3-yl)-1,2,5,6-tetrahydropyrazin-2-one

Traditional Name

(6S)-3,6-bis(6-bromo-1H-indol-3-yl)-5,6-dihydro-1H-pyrazin-2-one

CAS Registry Number

Not Available

SMILES

BrC1=CC=C2C(NC=C2[C@H]2CN=C(C3=CNC4=CC(Br)=CC=C34)C(=O)N2)=C1

InChI Identifier

InChI=1S/C20H14Br2N4O/c21-10-1-3-12-14(7-23-16(12)5-10)18-9-25-19(20(27)26-18)15-8-24-17-6-11(22)2-4-13(15)17/h1-8,18,23-24H,9H2,(H,26,27)/t18-/m1/s1

InChI Key

LJVUNJVGWMVCQH-GOSISDBHSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Spongosorites sp.	Animalia	KNApSAcK

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
Aryl bromide
Aryl halide
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Carboxamide group
Ketimine
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organobromide
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Imine
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
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	4.4	ALOGPS
logP	4.49	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	10.94	ChemAxon
pKa (Strongest Basic)	2.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.04 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	111.66 m³·mol⁻¹	ChemAxon
Polarizability	43.61 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

2301276

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3037568

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Hamacanthin A (NP0075957)

MOL for NP0075957 ((+)-Hamacanthin A)

3D MOL for NP0075957 ((+)-Hamacanthin A)

3D SDF for NP0075957 ((+)-Hamacanthin A)

3D-SDF for NP0075957 ((+)-Hamacanthin A)

PDB for NP0075957 ((+)-Hamacanthin A)

3D PDB for NP0075957 ((+)-Hamacanthin A)

SMILES for NP0075957 ((+)-Hamacanthin A)

INCHI for NP0075957 ((+)-Hamacanthin A)

Structure for NP0075957 ((+)-Hamacanthin A)

3D Structure for NP0075957 ((+)-Hamacanthin A)