NP-MRD: Showing NP-Card for methyl (1s,2r,7s,11s,12r,17s)-12-[(1s)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-3,5,9-triene-10-carboxylate (NP0264638)

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Record Information

Version

2.0

Created at

2022-09-08 08:14:29 UTC

Updated at

2022-09-08 08:14:29 UTC

NP-MRD ID

NP0264638

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1s,2r,7s,11s,12r,17s)-12-[(1s)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-3,5,9-triene-10-carboxylate

Description

Methyl (1S,2R,7S,11S,12R,17S)-12-[(1S)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]Octadeca-3,5,9-triene-10-carboxylate belongs to the class of organic compounds known as diazaspirononane derivatives. These are organic heterocyclic compounds that contain a nine-membered saturated bicyclic moiety, consisting of two aliphatic saturated rings in a spiro-configuration, each of which contain a nitrogen atom. The bicyclic moiety is made up of two nitrogen and seven carbon atoms. methyl (1s,2r,7s,11s,12r,17s)-12-[(1s)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-3,5,9-triene-10-carboxylate is found in Alstonia venenata. Based on a literature review very few articles have been published on methyl (1S,2R,7S,11S,12R,17S)-12-[(1S)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]Octadeca-3,5,9-triene-10-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082210142D          

 27 31  0  0  1  0            999 V2000
    1.4781    3.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797    3.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949    2.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    3.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965    1.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    1.7571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466    1.1735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1713    1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5646    1.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893    1.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6027    0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094   -0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533    0.4483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0766    0.5160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2714   -0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791   -0.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348   -0.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    0.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0039    0.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5629    0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497    1.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921    1.3975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7871    0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946    0.3105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  6  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  6  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  1  6  0  0  0
 21 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  6  0  0  0
 27 26  1  1  0  0  0
 19 27  1  0  0  0  0
 16 27  1  0  0  0  0
M  END

     RDKit          2D

 55 59  0  0  0  0  0  0  0  0999 V2000
    4.6741    2.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    2.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    4.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328   -3.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446   -4.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    0.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539    0.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460    1.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551    3.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    4.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131    5.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    6.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4305    6.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1006    3.0676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1376    1.1775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    4.0307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615   -1.5254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565   -6.0787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118   -4.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9774   -4.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967   -5.1517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -4.2246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6195   -1.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -0.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704   -1.4153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -1.9685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3170   -1.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6260   -0.6203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373    4.4495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514    2.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032    5.0973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2819    4.9281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    8.1142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6159    7.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216    6.0795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504    7.6806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    5.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158    3.8071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    4.6117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440    2.7767    0.0000 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8 15  1  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12  9  2  0
  9 10  1  0
 10 11  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 25  5  1  0
 16  6  1  0
 27 16  1  0
  9  8  1  0
 27 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  7 31  1  0
  8 32  1  1
 15 39  1  1
 14 38  1  0
 13 37  1  0
 12 36  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  1
 22 47  1  6
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  6
 26 53  1  0
 26 54  1  0
 27 55  1  6
M  END


  Mrv1652309082210142D          

 27 31  0  0  1  0            999 V2000
    1.4781    3.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797    3.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1949    2.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    3.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965    1.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    1.7571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466    1.1735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1713    1.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5646    1.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3893    1.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6027    0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094   -0.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533    0.4483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0766    0.5160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2714   -0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881   -0.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791   -0.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0348   -0.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    0.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0039    0.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5629    0.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497    1.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921    1.3975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7871    0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946    0.3105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  6  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  6  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  1  6  0  0  0
 21 25  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  6  0  0  0
 27 26  1  1  0  0  0
 19 27  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0264638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C2N[C@H]3[C@H](C=CC=C3OC)[C@]22CCN3C[C@H]([C@H](C)O)[C@@H]1C[C@@H]23

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O4/c1-11(24)13-10-23-8-7-21-14-5-4-6-15(26-2)18(14)22-19(21)17(20(25)27-3)12(13)9-16(21)23/h4-6,11-14,16,18,22,24H,7-10H2,1-3H3/t11-,12-,13+,14-,16-,18-,21-/m0/s1

> <INCHI_KEY>
XZHLHHGHUMEGDZ-MXCAIOLJSA-N

> <FORMULA>
C21H28N2O4

> <MOLECULAR_WEIGHT>
372.465

> <EXACT_MASS>
372.20490739

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
29.846633230745002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1S,2R,7S,11S,12R,17S)-12-[(1S)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-3,5,9-triene-10-carboxylate

> <JCHEM_LOGP>
-0.278870085333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.93660687532037

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.209324693996837

> <JCHEM_PKA_STRONGEST_BASIC>
10.464582895066153

> <JCHEM_POLAR_SURFACE_AREA>
71.03

> <JCHEM_REFRACTIVITY>
105.09129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2R,7S,11S,12R,17S)-12-[(1S)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-3,5,9-triene-10-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       2.759   7.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.762   5.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.097   4.932   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.429   5.705   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.100   3.392   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.601   2.616   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       7.019   3.280   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.114   2.191   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.653   2.232   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.387   3.585   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.927   3.626   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.458   0.919   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.724  -0.435   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.185  -0.476   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.379   0.837   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.743   0.963   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.107  -0.666   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.831  -1.608   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.508  -0.686   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.932  -0.284   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.495   1.319   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.007   1.657   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.051   0.524   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.466   3.127   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.599   2.609   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.336   1.729   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.283   0.580   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   25                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    8   16                                                  
CONECT   16   15    6   17   27                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21    5   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   19   16                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1S,2R,7S,11S,12R,17S)-12-[(1S)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.0,.0,.0,]octadeca-3,5,9-triene-10-carboxylic acid	Generator

Chemical Formula

C₂₁H₂₈N₂O₄

Average Mass

372.4650 Da

Monoisotopic Mass

372.20491 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C2N[C@H]3[C@H](C=CC=C3OC)[C@]22CCN3C[C@H]([C@H](C)O)[C@@H]1C[C@@H]23

InChI Identifier

InChI=1S/C21H28N2O4/c1-11(24)13-10-23-8-7-21-14-5-4-6-15(26-2)18(14)22-19(21)17(20(25)27-3)12(13)9-16(21)23/h4-6,11-14,16,18,22,24H,7-10H2,1-3H3/t11-,12-,13+,14-,16-,18-,21-/m0/s1

InChI Key

XZHLHHGHUMEGDZ-MXCAIOLJSA-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
Alstonia venenata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diazaspirononane derivatives. These are organic heterocyclic compounds that contain a nine-membered saturated bicyclic moiety, consisting of two aliphatic saturated rings in a spiro-configuration, each of which contain a nitrogen atom. The bicyclic moiety is made up of two nitrogen and seven carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazaspirononane derivatives

Sub Class

Not Available

Direct Parent

Diazaspirononane derivatives

Alternative Parents

Substituents

Diazaspirononane
Indole or derivatives
Dihydroindole
Indolizidine
Piperidine
N-alkylpyrrolidine
1,3-aminoalcohol
Pyrrolidine
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous amide
Tertiary amine
Secondary alcohol
Amino acid or derivatives
Tertiary aliphatic amine
Carboxylic acid ester
Secondary amine
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Enamine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Amine
Alcohol
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

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

162880428

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1s,2r,7s,11s,12r,17s)-12-[(1s)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-3,5,9-triene-10-carboxylate (NP0264638)

MOL for NP0264638 (methyl (1s,2r,7s,11s,12r,17s)-12-[(1s)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-3,5,9-triene-10-carboxylate)

3D MOL for NP0264638 (methyl (1s,2r,7s,11s,12r,17s)-12-[(1s)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-3,5,9-triene-10-carboxylate)

3D SDF for NP0264638 (methyl (1s,2r,7s,11s,12r,17s)-12-[(1s)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-3,5,9-triene-10-carboxylate)

3D-SDF for NP0264638 (methyl (1s,2r,7s,11s,12r,17s)-12-[(1s)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-3,5,9-triene-10-carboxylate)

PDB for NP0264638 (methyl (1s,2r,7s,11s,12r,17s)-12-[(1s)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-3,5,9-triene-10-carboxylate)

3D PDB for NP0264638 (methyl (1s,2r,7s,11s,12r,17s)-12-[(1s)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-3,5,9-triene-10-carboxylate)

SMILES for NP0264638 (methyl (1s,2r,7s,11s,12r,17s)-12-[(1s)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-3,5,9-triene-10-carboxylate)

INCHI for NP0264638 (methyl (1s,2r,7s,11s,12r,17s)-12-[(1s)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-3,5,9-triene-10-carboxylate)

Structure for NP0264638 (methyl (1s,2r,7s,11s,12r,17s)-12-[(1s)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-3,5,9-triene-10-carboxylate)

3D Structure for NP0264638 (methyl (1s,2r,7s,11s,12r,17s)-12-[(1s)-1-hydroxyethyl]-6-methoxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-3,5,9-triene-10-carboxylate)