NP-MRD: Showing NP-Card for lycotetrastine A (NP0040733)

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Record Information

Version

2.0

Created at

2021-06-20 22:48:56 UTC

Updated at

2021-06-30 00:14:48 UTC

NP-MRD ID

NP0040733

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lycotetrastine A

Provided By

JEOL Database JEOL Logo

Description

(1R,2S,11R,12R,15S,16R,18R)-12-[(1S)-1-hydroxyethyl]-14,20-dioxa-6-azahexacyclo[16.2.1.0¹,⁶.0²,¹⁰.0²,¹⁶.0¹¹,¹⁵]Henicos-9-en-13-one belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. lycotetrastine A is found in Huperzia tetrasticha. lycotetrastine A was first documented in 2011 (Hirasawa, Y., et al.). Based on a literature review very few articles have been published on (1R,2S,11R,12R,15S,16R,18R)-12-[(1S)-1-hydroxyethyl]-14,20-dioxa-6-azahexacyclo[16.2.1.0¹,⁶.0²,¹⁰.0²,¹⁶.0¹¹,¹⁵]Henicos-9-en-13-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100483D          

 52 57  0  0  0  0            999 V2000
   -4.7106   -2.2133   -1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810   -2.1617   -0.1640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3446   -1.0623    0.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890   -2.0079   -0.4759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6005   -2.3565    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -3.4755    1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724   -1.2627    1.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8552   -0.3906   -2.7041 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 52 57  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212100483D          

 52 57  0  0  0  0            999 V2000
   -4.7106   -2.2133   -1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810   -2.1617   -0.1640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3446   -1.0623    0.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890   -2.0079   -0.4759 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7004    0.0573   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043   -0.8309   -3.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541   -2.1789   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -2.1170   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510   -1.8099   -0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -0.5647    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    0.7937    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    2.7241    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    2.2609   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225    4.1231   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182    3.0221    0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770    3.8533   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133    2.1931   -2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738    3.1276   -2.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  0  0  0  0
 12 13  1  0  0  0  0
  4  2  1  0  0  0  0
 14 13  1  0  0  0  0
  2  1  1  0  0  0  0
 10  9  1  0  0  0  0
  2  3  1  0  0  0  0
 18 24  1  0  0  0  0
 24 23  1  1  0  0  0
  8 19  1  0  0  0  0
 14 15  1  0  0  0  0
 18 19  1  0  0  0  0
 15 16  1  0  0  0  0
  8  9  1  0  0  0  0
 16 17  1  0  0  0  0
 24 25  1  0  0  0  0
 11 12  1  0  0  0  0
 25 21  1  0  0  0  0
 10 11  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 24 14  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 17  1  1  0  0  0
 18 10  1  0  0  0  0
  9 33  1  6  0  0  0
  9  4  1  0  0  0  0
  4 31  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 19 45  1  1  0  0  0
  8 32  1  1  0  0  0
  2 29  1  1  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  3 30  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 21 48  1  6  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040733

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])[H])[C@]1([H])C(=O)O[C@]2([H])[C@@]1([H])C1=C([H])C([H])([H])C([H])([H])N3C([H])([H])C([H])([H])C([H])([H])[C@]11[C@@]2([H])C([H])([H])[C@@]2([H])C([H])([H])O[C@@]31C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO4/c1-11(22)15-16-13-4-2-6-21-7-3-5-19(13)14(17(16)25-18(15)23)8-12-9-20(19,21)24-10-12/h4,11-12,14-17,22H,2-3,5-10H2,1H3/t11-,12+,14-,15-,16-,17-,19+,20+/m0/s1

> <INCHI_KEY>
JQYPNSFOJGBSOS-RJBBADODSA-N

> <FORMULA>
C20H27NO4

> <MOLECULAR_WEIGHT>
345.439

> <EXACT_MASS>
345.194008353

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.525745973973216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,11R,12R,15S,16R,18R)-12-[(1S)-1-hydroxyethyl]-14,20-dioxa-6-azahexacyclo[16.2.1.0^{1,6}.0^{2,10}.0^{2,16}.0^{11,15}]henicos-9-en-13-one

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.0191951859999993

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.994222796067199

> <JCHEM_PKA_STRONGEST_BASIC>
7.95711921198383

> <JCHEM_POLAR_SURFACE_AREA>
59.0

> <JCHEM_REFRACTIVITY>
92.43100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,11R,12R,15S,16R,18R)-12-[(1S)-1-hydroxyethyl]-14,20-dioxa-6-azahexacyclo[16.2.1.0^{1,6}.0^{2,10}.0^{2,16}.0^{11,15}]henicos-9-en-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 57  0  0  0  0  0  0  0  0999 V2000
   -4.7106   -2.2133   -1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810   -2.1617   -0.1640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3446   -1.0623    0.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890   -2.0079   -0.4759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6005   -2.3565    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -3.4755    1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724   -1.2627    1.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835   -0.1019    0.5506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9408   -0.5848   -0.7762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7807   -0.4601   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240   -0.8176   -3.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750   -0.7622   -4.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867    0.3898   -4.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    0.6826   -3.0674 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552   -0.3906   -2.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693   -1.5003   -1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -0.9614   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    0.1536   -1.0804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1948    0.7955    0.1967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6810    2.2490   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452    3.0937   -0.8884 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6935    3.0237   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    1.8083   -0.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    1.2332   -1.9031 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3556    2.4426   -2.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7735   -2.3273   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178   -1.2839   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078   -3.0499   -2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591   -3.0776    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2536   -1.2706    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -2.7090   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260    0.4202    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480    0.0683   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836   -1.2373   -3.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911   -1.7263   -4.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048   -0.7003   -5.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538    1.2994   -4.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    0.1953   -5.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004    0.0573   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043   -0.8309   -3.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541   -2.1789   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -2.1170   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510   -1.8099   -0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -0.5647    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    0.7937    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    2.7241    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    2.2609   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225    4.1231   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182    3.0221    0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770    3.8533   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133    2.1931   -2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738    3.1276   -2.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0
  8  7  1  0
 12 13  1  0
  4  2  1  0
 14 13  1  0
  2  1  1  0
 10  9  1  0
  2  3  1  0
 18 24  1  0
 24 23  1  1
  8 19  1  0
 14 15  1  0
 18 19  1  0
 15 16  1  0
  8  9  1  0
 16 17  1  0
 24 25  1  0
 11 12  1  0
 25 21  1  0
 10 11  2  0
 19 20  1  0
 21 20  1  0
 24 14  1  0
 21 22  1  0
 22 23  1  0
 18 17  1  1
 18 10  1  0
  9 33  1  6
  9  4  1  0
  4 31  1  6
  4  5  1  0
  5  6  2  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 19 45  1  1
  8 32  1  1
  2 29  1  1
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 30  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 25 51  1  0
 25 52  1  0
 21 48  1  6
 20 46  1  0
 20 47  1  0
 22 49  1  0
 22 50  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.711  -2.213  -1.443  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.881  -2.162  -0.164  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.345  -1.062   0.620  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.389  -2.008  -0.476  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.601  -2.357   0.756  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.522  -3.475   1.241  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.972  -1.263   1.270  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.383  -0.102   0.551  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.941  -0.585  -0.776  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.781  -0.460  -1.763  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.924  -0.818  -3.051  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.075  -0.762  -4.172  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.087   0.390  -4.224  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.928   0.683  -3.067  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.855  -0.391  -2.704  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.269  -1.500  -1.833  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.451  -0.961  -0.662  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.447   0.154  -1.080  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.195   0.796   0.197  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.681   2.249  -0.010  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.245   3.094  -0.888  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.694   3.024  -0.442  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.222   1.808  -0.993  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.238   1.233  -1.903  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.356   2.443  -2.247  0.00  0.00           C+0
HETATM   26  H   UNK     0      -5.774  -2.327  -1.203  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.618  -1.284  -2.015  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.408  -3.050  -2.080  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.059  -3.078   0.412  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.254  -1.271   0.904  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.088  -2.709  -1.263  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.126   0.420   1.165  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.748   0.068  -1.129  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.884  -1.237  -3.356  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.591  -1.726  -4.233  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.505  -0.700  -5.103  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.554   1.299  -4.528  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.752   0.195  -5.077  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.700   0.057  -2.165  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.304  -0.831  -3.603  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.654  -2.179  -2.429  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.088  -2.117  -1.441  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.951  -1.810  -0.186  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.148  -0.565   0.088  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.532   0.794   1.020  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.784   2.724   0.975  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.684   2.261  -0.456  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.123   4.123  -0.937  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.818   3.022   0.645  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.277   3.853  -0.856  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.613   2.193  -2.689  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.874   3.128  -2.932  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    4    1    3   29                                             
CONECT    3    2   30                                                       
CONECT    4    2    9   31    5                                             
CONECT    5    7    4    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7   19    9   32                                             
CONECT    9   10    8   33    4                                             
CONECT   10    9   11   18                                                  
CONECT   11   12   10   34                                                  
CONECT   12   13   11   35   36                                             
CONECT   13   12   14   37   38                                             
CONECT   14   13   15   24                                                  
CONECT   15   14   16   39   40                                             
CONECT   16   15   17   41   42                                             
CONECT   17   16   18   43   44                                             
CONECT   18   24   19   17   10                                             
CONECT   19    8   18   20   45                                             
CONECT   20   19   21   46   47                                             
CONECT   21   25   20   22   48                                             
CONECT   22   21   23   49   50                                             
CONECT   23   24   22                                                       
CONECT   24   18   23   25   14                                             
CONECT   25   24   21   51   52                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    8                                                            
CONECT   33    9                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   22                                                            
CONECT   51   25                                                            
CONECT   52   25                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

RDKit          3D

52 57  0  0  0  0  0  0  0  0999 V2000
   -4.7106   -2.2133   -1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810   -2.1617   -0.1640 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3446   -1.0623    0.6200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890   -2.0079   -0.4759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6005   -2.3565    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221   -3.4755    1.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724   -1.2627    1.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3835   -0.1019    0.5506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9408   -0.5848   -0.7762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7807   -0.4601   -1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240   -0.8176   -3.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750   -0.7622   -4.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867    0.3898   -4.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    0.6826   -3.0674 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552   -0.3906   -2.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693   -1.5003   -1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -0.9614   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    0.1536   -1.0804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1948    0.7955    0.1967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6810    2.2490   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452    3.0937   -0.8884 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6935    3.0237   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    1.8083   -0.9934 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    1.2332   -1.9031 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3556    2.4426   -2.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7735   -2.3273   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178   -1.2839   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078   -3.0499   -2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591   -3.0776    0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2536   -1.2706    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -2.7090   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260    0.4202    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7480    0.0683   -1.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836   -1.2373   -3.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911   -1.7263   -4.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048   -0.7003   -5.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538    1.2994   -4.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    0.1953   -5.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004    0.0573   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043   -0.8309   -3.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541   -2.1789   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -2.1170   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510   -1.8099   -0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -0.5647    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    0.7937    1.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    2.7241    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    2.2609   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1225    4.1231   -0.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8182    3.0221    0.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770    3.8533   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133    2.1931   -2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738    3.1276   -2.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0
  8  7  1  0
 12 13  1  0
  4  2  1  0
 14 13  1  0
  2  1  1  0
 10  9  1  0
  2  3  1  0
 18 24  1  0
 24 23  1  1
  8 19  1  0
 14 15  1  0
 18 19  1  0
 15 16  1  0
  8  9  1  0
 16 17  1  0
 24 25  1  0
 11 12  1  0
 25 21  1  0
 10 11  2  0
 19 20  1  0
 21 20  1  0
 24 14  1  0
 21 22  1  0
 22 23  1  0
 18 17  1  1
 18 10  1  0
  9 33  1  6
  9  4  1  0
  4 31  1  6
  4  5  1  0
  5  6  2  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 19 45  1  1
  8 32  1  1
  2 29  1  1
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 30  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 25 51  1  0
 25 52  1  0
 21 48  1  6
 20 46  1  0
 20 47  1  0
 22 49  1  0
 22 50  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₇NO₄

Average Mass

345.4390 Da

Monoisotopic Mass

345.19401 Da

IUPAC Name

(1R,2S,11R,12R,15S,16R,18R)-12-[(1S)-1-hydroxyethyl]-14,20-dioxa-6-azahexacyclo[16.2.1.0^{1,6}.0^{2,10}.0^{2,16}.0^{11,15}]henicos-9-en-13-one

Traditional Name

(1R,2S,11R,12R,15S,16R,18R)-12-[(1S)-1-hydroxyethyl]-14,20-dioxa-6-azahexacyclo[16.2.1.0^{1,6}.0^{2,10}.0^{2,16}.0^{11,15}]henicos-9-en-13-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C([H])([H])[H])[C@]1([H])C(=O)O[C@]2([H])[C@@]1([H])C1=C([H])C([H])([H])C([H])([H])N3C([H])([H])C([H])([H])C([H])([H])[C@]11[C@@]2([H])C([H])([H])[C@@]2([H])C([H])([H])O[C@@]31C2([H])[H]

InChI Identifier

InChI=1S/C20H27NO4/c1-11(22)15-16-13-4-2-6-21-7-3-5-19(13)14(17(16)25-18(15)23)8-12-9-20(19,21)24-10-12/h4,11-12,14-17,22H,2-3,5-10H2,1H3/t11-,12+,14-,15-,16-,17-,19+,20+/m0/s1

InChI Key

JQYPNSFOJGBSOS-RJBBADODSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phlegmariurus tetrastichus	JEOL database	Hirasawa, Y., et al, Tetrahedron Lett. 52, 4126 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaspirodecane derivatives

Sub Class

Not Available

Direct Parent

Azaspirodecane derivatives

Alternative Parents

Substituents

Azaspirodecane
Quinolidine
Azepine
Oxepane
Gamma butyrolactone
Piperidine
Oxolane
Carboxylic acid ester
Hemiaminal
Lactone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Amine
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.57	ALOGPS
logP	1.02	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	14.99	ChemAxon
pKa (Strongest Basic)	7.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	92.43 m³·mol⁻¹	ChemAxon
Polarizability	36.53 Å³	ChemAxon
Number of Rings	6	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

53493731

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hirasawa, Y., et al. (2011). Hirasawa, Y., et al, Tetrahedron Lett. 52, 4126 (2011). Tetrahedron Lett.

Showing NP-Card for lycotetrastine A (NP0040733)

MOL for NP0040733 (lycotetrastine A)

3D MOL for NP0040733 (lycotetrastine A)

3D SDF for NP0040733 (lycotetrastine A)

3D-SDF for NP0040733 (lycotetrastine A)

PDB for NP0040733 (lycotetrastine A)

3D PDB for NP0040733 (lycotetrastine A)

SMILES for NP0040733 (lycotetrastine A)

INCHI for NP0040733 (lycotetrastine A)

Structure for NP0040733 (lycotetrastine A)

3D Structure for NP0040733 (lycotetrastine A)