NP-MRD: Showing NP-Card for (1r,9r,10s)-10-hydroxy-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,12-tetraen-11-one (NP0201623)

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Record Information

Version

2.0

Created at

2022-09-04 20:42:18 UTC

Updated at

2022-09-04 20:42:19 UTC

NP-MRD ID

NP0201623

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,9r,10s)-10-hydroxy-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,12-tetraen-11-one

Description

Tridictyophylline belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. (1r,9r,10s)-10-hydroxy-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,12-tetraen-11-one is found in Pachygone dasycarpa and Triclisia dictyophylla. (1r,9r,10s)-10-hydroxy-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,12-tetraen-11-one was first documented in 1981 (PMID: 7241153). Based on a literature review very few articles have been published on Tridictyophylline.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042222422D          

 28 31  0  0  1  0            999 V2000
    3.7697    2.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883    1.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255   -0.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441   -0.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092   -0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221   -0.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    0.5689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6565    0.8470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162   -0.3551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6402   -0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    0.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281   -0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    0.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554   -0.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957   -0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    1.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747    1.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    1.3899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7188    1.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647    1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    0.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408   -0.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    1.7299    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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 22  1  0  0  0  0
 23 22  1  1  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 26  1  1  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
  3 28  1  0  0  0  0
M  END

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   -2.5361    0.7341    4.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302    0.8046    3.2631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753    0.3317    1.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273    1.1501    0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441    2.4521    1.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396    3.3862    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683    0.6523   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008    1.4135   -1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -0.8144   -0.5699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6740   -1.3656   -0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -1.1434   -1.9638 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0878   -0.3440   -2.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    0.0667   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0304    0.9265   -1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842    1.3442   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571    2.2137   -0.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520    2.6619   -2.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364    0.9389    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145    1.3833    1.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    1.0338    3.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    0.0812    1.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -0.3400    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141   -1.2610    0.3308 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1259   -2.6578    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -3.2984   -0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8869   -2.5716   -2.1343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -3.1698   -2.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8234   -1.0618    1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906   -0.3623    4.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707    1.1455    5.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012    1.2938    3.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703    4.3660    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376    3.0358   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894    3.5554   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075   -0.7009   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9502   -0.8656   -2.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    0.5545   -3.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6706   -0.9977   -3.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    1.2609   -2.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    1.9012   -2.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8228    3.5484   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843    3.0334   -2.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432   -0.0205    3.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678    1.7468    3.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    1.1149    3.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648   -0.2368    2.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   -2.7023   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330   -3.2574    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939   -4.3096   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228   -3.5230   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685   -4.1606   -3.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713   -2.5429   -3.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366   -3.3800   -2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0599   -1.3228    2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354   -1.7208    1.8422 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
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 23 28  1  0
 28  3  1  0
 23  9  1  0
 26 11  1  0
 22 13  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  6 32  1  0
  6 33  1  0
  6 34  1  0
 10 35  1  0
 11 36  1  6
 12 37  1  0
 12 38  1  0
 14 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  0
 24 47  1  0
 24 48  1  0
 25 49  1  0
 25 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
 28 54  1  0
 28 55  1  0
M  END


  Mrv1652309042222422D          

 28 31  0  0  1  0            999 V2000
    3.7697    2.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883    1.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    1.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255   -0.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441   -0.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092   -0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221   -0.7331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    0.5689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6565    0.8470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162   -0.3551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6402   -0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    0.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281   -0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    0.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554   -0.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957   -0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    1.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747    1.6372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    1.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    1.3899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7188    1.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647    1.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    0.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408   -0.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    1.7299    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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 22  1  0  0  0  0
 23 22  1  1  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 26  1  1  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
  3 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201623

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC)C(=O)[C@@]2(O)[C@H]3CC4=CC(OC)=C(OC)C=C4[C@@]2(CCN3C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO6/c1-22-7-6-20-11-16(27-4)18(28-5)19(23)21(20,24)17(22)9-12-8-14(25-2)15(26-3)10-13(12)20/h8,10,17,24H,6-7,9,11H2,1-5H3/t17-,20-,21+/m1/s1

> <INCHI_KEY>
ZSVCDCCZZTUVMY-UIFIKXQLSA-N

> <FORMULA>
C21H27NO6

> <MOLECULAR_WEIGHT>
389.448

> <EXACT_MASS>
389.183837593

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.27466085966986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,10S)-10-hydroxy-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6,12-tetraen-11-one

> <JCHEM_LOGP>
0.777354836666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.94535121270309

> <JCHEM_PKA_STRONGEST_BASIC>
7.709356370726339

> <JCHEM_POLAR_SURFACE_AREA>
77.46000000000001

> <JCHEM_REFRACTIVITY>
105.47209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,10S)-10-hydroxy-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6,12-tetraen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       7.037   4.498   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.885   2.966   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.482   2.331   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.330   0.799   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.581  -0.099   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.429  -1.632   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.937  -0.053   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.775  -1.368   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.675   1.062   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.225   1.581   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.524  -0.663   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.062  -0.588   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.096   0.553   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.466  -0.151   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.760   0.684   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.130  -0.020   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.205  -1.558   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.685   2.222   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.979   3.056   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.349   2.352   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.315   2.926   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.021   2.091   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.827   2.594   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.342   3.051   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.307   1.910   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       0.383   0.372   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -1.010  -0.287   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.230   3.229   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   23                                             
CONECT   10    9                                                            
CONECT   11    9   12   26                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   13   23                                                  
CONECT   23   22    9   24   28                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   11   27                                                  
CONECT   27   26                                                            
CONECT   28   23    3                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₇NO₆

Average Mass

389.4480 Da

Monoisotopic Mass

389.18384 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C(=O)[C@@]2(O)[C@H]3CC4=CC(OC)=C(OC)C=C4[C@@]2(CCN3C)C1

InChI Identifier

InChI=1S/C21H27NO6/c1-22-7-6-20-11-16(27-4)18(28-5)19(23)21(20,24)17(22)9-12-8-14(25-2)15(26-3)10-13(12)20/h8,10,17,24H,6-7,9,11H2,1-5H3/t17-,20-,21+/m1/s1

InChI Key

ZSVCDCCZZTUVMY-UIFIKXQLSA-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
Pachygone dasycarpa	LOTUS Database	35616633
Triclisia dictyophylla Diels	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Morphinans

Sub Class

Not Available

Direct Parent

Morphinans

Alternative Parents

Substituents

Morphinan
Phenanthrene
Benzazocine
Azaphilone
Tetralin
Anisole
Phenol ether
Alkyl aryl ether
Cyclohexenone
Aralkylamine
Piperidine
Benzenoid
Vinylogous ester
Tertiary alcohol
Ketone
Tertiary aliphatic amine
Tertiary amine
Azacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
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

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

13183424

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5489175

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Spiff AI, Zabel V, Watson WH, Zemaitis MA, Ateya AM, Slatkin DJ, Knapp JE, Schiff PL Jr: Constituents of West African medicinal plants. XXX. Tridictyophylline, a new morphinan alkaloid from Triclisia dictyophylla. J Nat Prod. 1981 Mar-Apr;44(2):160-5. doi: 10.1021/np50014a003. [PubMed:7241153 ]
LOTUS database [Link]

Showing NP-Card for (1r,9r,10s)-10-hydroxy-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,12-tetraen-11-one (NP0201623)

MOL for NP0201623 ((1r,9r,10s)-10-hydroxy-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,12-tetraen-11-one)

3D MOL for NP0201623 ((1r,9r,10s)-10-hydroxy-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,12-tetraen-11-one)

3D SDF for NP0201623 ((1r,9r,10s)-10-hydroxy-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,12-tetraen-11-one)

3D-SDF for NP0201623 ((1r,9r,10s)-10-hydroxy-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,12-tetraen-11-one)

PDB for NP0201623 ((1r,9r,10s)-10-hydroxy-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,12-tetraen-11-one)

3D PDB for NP0201623 ((1r,9r,10s)-10-hydroxy-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,12-tetraen-11-one)

SMILES for NP0201623 ((1r,9r,10s)-10-hydroxy-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,12-tetraen-11-one)

INCHI for NP0201623 ((1r,9r,10s)-10-hydroxy-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,12-tetraen-11-one)

Structure for NP0201623 ((1r,9r,10s)-10-hydroxy-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,12-tetraen-11-one)

3D Structure for NP0201623 ((1r,9r,10s)-10-hydroxy-4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,12-tetraen-11-one)