NP-MRD: Showing NP-Card for 6-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-2,3,4-trimethoxybenzaldehyde (NP0147267)

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Record Information

Version

2.0

Created at

2022-09-02 02:50:10 UTC

Updated at

2022-09-02 02:50:11 UTC

NP-MRD ID

NP0147267

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-2,3,4-trimethoxybenzaldehyde

Description

6-(6-Hydroxy-1-methyl-2,3,5,6,7,7a-hexahydro-1H-indol-7-yl)-2,3,4-trimethoxybenzaldehyde belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. 6-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-2,3,4-trimethoxybenzaldehyde is found in Hymenocallis speciosa, Nerine sarniensis and Zephyranthes candida. 6-(6-Hydroxy-1-methyl-2,3,5,6,7,7a-hexahydro-1H-indol-7-yl)-2,3,4-trimethoxybenzaldehyde is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151517592D          

 25 27  0  0  0  0            999 V2000
    1.8500    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    4.9500    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  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
 14 16  1  0  0  0  0
  6 16  1  0  0  0  0
 11 16  1  0  0  0  0
  5 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
    2.0694    0.2372    3.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7262    0.6194    2.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905    0.5927    1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7651    0.1923    0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1502    0.1742   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -0.2642   -0.4876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2861   -1.5339   -1.3000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9496   -1.3753   -2.5260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165   -2.6567   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3471   -2.1750   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2534   -1.0622    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989   -0.2010    1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742    0.4767    2.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322    0.6540    1.6573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    1.8616    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8900   -0.5244    0.8657 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8938    0.5708   -1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    0.5768   -2.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691    1.5428   -3.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067    0.9728   -1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    1.3571   -2.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    0.5311   -3.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.9855   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290    1.3910    0.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491    0.4350   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    0.9522    3.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622    0.2301    4.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757   -0.7372    3.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -0.0967    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364    0.5071   -1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742   -1.9137   -1.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366   -0.9527   -2.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032   -3.4488   -1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869   -3.0658    0.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856   -2.6324   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384   -0.7185    1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805    0.5579    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433   -0.1288    3.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6916    1.4952    2.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627    1.7728    0.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282    2.2633    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5861    2.6463    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015   -1.3134    1.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4061   -0.3230   -3.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538    0.9930   -4.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736   -0.5211   -3.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7366    0.6222   -2.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3853   -0.0614    0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253   -0.3895   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    0.8842   -0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6 16  1  0
 16 14  1  0
 14 15  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
  9  7  1  0
  7  8  1  0
  5 17  2  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  1  0
 23  3  1  0
  7  6  1  0
 11 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  6 30  1  6
 16 43  1  1
 15 40  1  0
 15 41  1  0
 15 42  1  0
 13 38  1  0
 13 39  1  0
 12 36  1  0
 12 37  1  0
 10 35  1  0
  9 33  1  0
  9 34  1  0
  7 31  1  6
  8 32  1  0
 18 44  1  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 25 48  1  0
 25 49  1  0
 25 50  1  0
M  END


  Mrv1533004151517592D          

 25 27  0  0  0  0            999 V2000
    1.8500    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    4.9500    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  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
 14 16  1  0  0  0  0
  6 16  1  0  0  0  0
 11 16  1  0  0  0  0
  5 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147267

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C2C3N(C)CCC3=CCC2O)=C(C=O)C(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO5/c1-20-8-7-11-5-6-14(22)16(17(11)20)12-9-15(23-2)19(25-4)18(24-3)13(12)10-21/h5,9-10,14,16-17,22H,6-8H2,1-4H3

> <INCHI_KEY>
KQGUTTVDQZKMQP-UHFFFAOYSA-N

> <FORMULA>
C19H25NO5

> <MOLECULAR_WEIGHT>
347.411

> <EXACT_MASS>
347.173272909

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.59977827842781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydro-1H-indol-7-yl)-2,3,4-trimethoxybenzaldehyde

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.9463577359999991

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.658257955450125

> <JCHEM_PKA_STRONGEST_BASIC>
6.944636836539372

> <JCHEM_POLAR_SURFACE_AREA>
68.23

> <JCHEM_REFRACTIVITY>
96.62619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-2,3,4-trimethoxybenzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       3.453   8.470   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.453   6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.787   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.787   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.788   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.454   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.788   3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.122   4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.788   6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.788   8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.121   6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.121   8.470   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.787   9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    6   11                                                  
CONECT   17    5   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20    3   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₅NO₅

Average Mass

347.4110 Da

Monoisotopic Mass

347.17327 Da

IUPAC Name

6-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydro-1H-indol-7-yl)-2,3,4-trimethoxybenzaldehyde

Traditional Name

6-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-2,3,4-trimethoxybenzaldehyde

CAS Registry Number

Not Available

SMILES

COC1=CC(C2C3N(C)CCC3=CCC2O)=C(C=O)C(OC)=C1OC

InChI Identifier

InChI=1S/C19H25NO5/c1-20-8-7-11-5-6-14(22)16(17(11)20)12-9-15(23-2)19(25-4)18(24-3)13(12)10-21/h5,9-10,14,16-17,22H,6-8H2,1-4H3

InChI Key

KQGUTTVDQZKMQP-UHFFFAOYSA-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

Species Name	Source	Reference
Hymenocallis speciosa	LOTUS Database	35616633
Nerine sarniensis	LOTUS Database	35616633
Zephyranthes candida	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Not Available

Direct Parent

Indoles and derivatives

Alternative Parents

Substituents

Indole or derivatives
Phenoxy compound
Anisole
Benzaldehyde
Benzoyl
Phenol ether
Methoxybenzene
Alkyl aryl ether
Aralkylamine
Aryl-aldehyde
Monocyclic benzene moiety
Benzenoid
N-alkylpyrrolidine
Pyrrolidine
Tertiary amine
Secondary alcohol
Tertiary aliphatic amine
Azacycle
Ether
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Alcohol
Organopnictogen compound
Organic oxygen compound
Amine
Organooxygen compound
Aldehyde
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	1.05	ALOGPS
logP	0.95	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	14.66	ChemAxon
pKa (Strongest Basic)	6.94	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	96.63 m³·mol⁻¹	ChemAxon
Polarizability	36.6 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-2,3,4-trimethoxybenzaldehyde (NP0147267)

MOL for NP0147267 (6-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-2,3,4-trimethoxybenzaldehyde)

3D MOL for NP0147267 (6-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-2,3,4-trimethoxybenzaldehyde)

3D SDF for NP0147267 (6-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-2,3,4-trimethoxybenzaldehyde)

3D-SDF for NP0147267 (6-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-2,3,4-trimethoxybenzaldehyde)

PDB for NP0147267 (6-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-2,3,4-trimethoxybenzaldehyde)

3D PDB for NP0147267 (6-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-2,3,4-trimethoxybenzaldehyde)

SMILES for NP0147267 (6-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-2,3,4-trimethoxybenzaldehyde)

INCHI for NP0147267 (6-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-2,3,4-trimethoxybenzaldehyde)

Structure for NP0147267 (6-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-2,3,4-trimethoxybenzaldehyde)

3D Structure for NP0147267 (6-(6-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-2,3,4-trimethoxybenzaldehyde)