NP-MRD: Showing NP-Card for (3e)-4-{4,5-dimethoxy-12-azatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1,3,5,7,9-pentaen-9-yl}but-3-en-2-ol (NP0229484)

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Record Information

Version

2.0

Created at

2022-09-06 09:33:38 UTC

Updated at

2022-09-06 09:33:38 UTC

NP-MRD ID

NP0229484

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e)-4-{4,5-dimethoxy-12-azatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1,3,5,7,9-pentaen-9-yl}but-3-en-2-ol

Description

Vincetene belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. (3e)-4-{4,5-dimethoxy-12-azatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1,3,5,7,9-pentaen-9-yl}but-3-en-2-ol is found in Vincetoxicum hirundinaria. Based on a literature review very few articles have been published on Vincetene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062211332D          

 26 29  0  0  0  0            999 V2000
    6.9024    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373    3.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    3.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    4.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964    5.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    6.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843    5.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585   -0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706   -0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    2.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    2.7345    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  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
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  3 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 26  1  0  0  0  0
M  END

     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
   -3.5689   -4.7070    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979   -3.4305    0.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -2.3891    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8382   -2.5631    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606   -1.5398    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4109   -1.7398    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -0.7118    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328   -0.9239    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3204   -2.0672    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032   -2.1958    0.5013 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2357   -3.1364    1.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212   -0.9762    0.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951    0.5578   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590    0.7659   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -0.2853   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119   -0.0570   -0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6838   -1.1265   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0597   -0.9748   -0.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5600    0.3119   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0645    2.0983   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509    3.0372   -1.2817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5152    4.4593   -0.9574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    5.0886   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579    3.8735    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    2.9265   -0.7548 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475    1.6446   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933   -5.0259   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636   -4.7081    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3358   -5.4936    0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -3.5441    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -2.7598    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3805   -0.0507   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6956   -2.9318    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1405   -2.6044   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6245   -2.6004    2.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3350   -3.6973    1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9811   -3.8931    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576   -0.5408   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407    0.8862   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3283    1.0531    0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6687    0.2757   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192    0.7281   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508    1.9883   -1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    2.5040    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060    2.9495   -2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    5.0010   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    4.4595   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413    5.7946    0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181    5.5894   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328    3.5543    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3871    4.0983    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413    1.6950    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    1.3337   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 17  2  0
 17 18  1  0
 18 19  1  0
 17 16  1  0
 16 15  2  0
 15  5  1  0
  5  4  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  7 13  1  0
 13 14  2  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  4  3  1  0
 26 13  1  0
 14 15  1  0
 25 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 16 39  1  0
  4 30  1  0
  6 31  1  0
  8 32  1  0
  9 33  1  0
 10 34  1  6
 11 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  6
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 26 52  1  0
 26 53  1  0
M  END


  Mrv1652309062211332D          

 26 29  0  0  0  0            999 V2000
    6.9024    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373    3.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    3.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    4.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964    5.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    6.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843    5.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585   -0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706   -0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    2.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    2.7345    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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  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
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  3 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229484

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C=C2C(=C1)C=C(\C=C\C(C)O)C1=C2CC2CCCN2C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO3/c1-14(24)6-7-15-9-16-10-21(25-2)22(26-3)12-18(16)19-11-17-5-4-8-23(17)13-20(15)19/h6-7,9-10,12,14,17,24H,4-5,8,11,13H2,1-3H3/b7-6+

> <INCHI_KEY>
HIVKDOZRSFLVCE-VOTSOKGWSA-N

> <FORMULA>
C22H27NO3

> <MOLECULAR_WEIGHT>
353.462

> <EXACT_MASS>
353.199093733

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.559283517442026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-4-{4,5-dimethoxy-12-azatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),2,4,6,8-pentaen-9-yl}but-3-en-2-ol

> <JCHEM_LOGP>
3.3533707820000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.29174261511757

> <JCHEM_PKA_STRONGEST_BASIC>
8.748957708543795

> <JCHEM_POLAR_SURFACE_AREA>
41.93

> <JCHEM_REFRACTIVITY>
106.05139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-4-{4,5-dimethoxy-12-azatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),2,4,6,8-pentaen-9-yl}but-3-en-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      12.885   0.852   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.361   2.301   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.845   2.572   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.322   4.020   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.806   4.291   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.283   5.740   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.767   6.011   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.244   7.459   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.237   8.636   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.713  10.085   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.706  11.262   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.197  10.356   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.774   4.833   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.297   3.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.813   3.114   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.337   1.666   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.853   1.394   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.376  -0.054   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.892  -0.325   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.305   2.208   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.789   2.479   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.573   1.534   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.298   2.398   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.726   3.877   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       3.266   3.927   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       4.258   5.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   17                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    7   14   26                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14    5   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16    3   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   14   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21   26                                                  
CONECT   26   25   13                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₇NO₃

Average Mass

353.4620 Da

Monoisotopic Mass

353.19909 Da

IUPAC Name

(3E)-4-{4,5-dimethoxy-12-azatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),2,4,6,8-pentaen-9-yl}but-3-en-2-ol

Traditional Name

(3E)-4-{4,5-dimethoxy-12-azatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),2,4,6,8-pentaen-9-yl}but-3-en-2-ol

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2C(=C1)C=C(\C=C\C(C)O)C1=C2CC2CCCN2C1

InChI Identifier

InChI=1S/C22H27NO3/c1-14(24)6-7-15-9-16-10-21(25-2)22(26-3)12-18(16)19-11-17-5-4-8-23(17)13-20(15)19/h6-7,9-10,12,14,17,24H,4-5,8,11,13H2,1-3H3/b7-6+

InChI Key

HIVKDOZRSFLVCE-VOTSOKGWSA-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
Cynanchum vincetoxicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

Not Available

Direct Parent

Tetrahydroisoquinolines

Alternative Parents

Substituents

Cinnamyl alcohol
Naphthalene
Tetrahydroisoquinoline
Anisole
Phenol ether
Styrene
Alkyl aryl ether
Aralkylamine
Benzenoid
N-alkylpyrrolidine
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Azacycle
Ether
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic nitrogen compound
Amine
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	3.35	ChemAxon
pKa (Strongest Acidic)	15.29	ChemAxon
pKa (Strongest Basic)	8.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.93 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	106.05 m³·mol⁻¹	ChemAxon
Polarizability	41.56 Å³	ChemAxon
Number of Rings	4	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

101528293

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3e)-4-{4,5-dimethoxy-12-azatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1,3,5,7,9-pentaen-9-yl}but-3-en-2-ol (NP0229484)

MOL for NP0229484 ((3e)-4-{4,5-dimethoxy-12-azatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1,3,5,7,9-pentaen-9-yl}but-3-en-2-ol)

3D MOL for NP0229484 ((3e)-4-{4,5-dimethoxy-12-azatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1,3,5,7,9-pentaen-9-yl}but-3-en-2-ol)

3D SDF for NP0229484 ((3e)-4-{4,5-dimethoxy-12-azatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1,3,5,7,9-pentaen-9-yl}but-3-en-2-ol)

3D-SDF for NP0229484 ((3e)-4-{4,5-dimethoxy-12-azatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1,3,5,7,9-pentaen-9-yl}but-3-en-2-ol)

PDB for NP0229484 ((3e)-4-{4,5-dimethoxy-12-azatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1,3,5,7,9-pentaen-9-yl}but-3-en-2-ol)

3D PDB for NP0229484 ((3e)-4-{4,5-dimethoxy-12-azatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1,3,5,7,9-pentaen-9-yl}but-3-en-2-ol)

SMILES for NP0229484 ((3e)-4-{4,5-dimethoxy-12-azatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1,3,5,7,9-pentaen-9-yl}but-3-en-2-ol)

INCHI for NP0229484 ((3e)-4-{4,5-dimethoxy-12-azatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1,3,5,7,9-pentaen-9-yl}but-3-en-2-ol)

Structure for NP0229484 ((3e)-4-{4,5-dimethoxy-12-azatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1,3,5,7,9-pentaen-9-yl}but-3-en-2-ol)

3D Structure for NP0229484 ((3e)-4-{4,5-dimethoxy-12-azatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1,3,5,7,9-pentaen-9-yl}but-3-en-2-ol)