NP-MRD: Showing NP-Card for methyl (1s,10s,11s,12z,17s)-12-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.0¹,⁹.0³,⁸.0¹⁴,¹⁷]octadeca-3,5,7-triene-10-carboxylate (NP0154743)

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Record Information

Version

2.0

Created at

2022-09-02 11:42:12 UTC

Updated at

2022-09-02 11:42:12 UTC

NP-MRD ID

NP0154743

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1s,10s,11s,12z,17s)-12-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.0¹,⁹.0³,⁸.0¹⁴,¹⁷]octadeca-3,5,7-triene-10-carboxylate

Description

Methyl (1S,10S,11S,12Z,17S)-12-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.0¹,⁹.0³,⁸.0¹⁴,¹⁷]Octadeca-3,5,7-triene-10-carboxylate belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. methyl (1s,10s,11s,12z,17s)-12-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.0¹,⁹.0³,⁸.0¹⁴,¹⁷]octadeca-3,5,7-triene-10-carboxylate is found in Alstonia angustifolia, Hunteria zeylanica and Petchia ceylanica. Based on a literature review very few articles have been published on methyl (1S,10S,11S,12Z,17S)-12-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.0¹,⁹.0³,⁸.0¹⁴,¹⁷]Octadeca-3,5,7-triene-10-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022213422D          

 25 29  0  0  1  0            999 V2000
   -0.8123    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    1.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    2.1859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    2.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3373    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    1.9269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3034    2.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325    3.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818    1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2594    0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160    1.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775    1.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    0.3691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7082   -0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -1.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315   -0.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357    0.3883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5810    0.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    1.7636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  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  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  1  0  0  0
 25 24  1  6  0  0  0
  5 25  1  0  0  0  0
  8 25  1  0  0  0  0
M  END

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
    4.4349    0.8424   -0.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4615    0.8261    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314    0.1241    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0121   -0.7053   -0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4703   -1.9868   -0.6469 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   -2.3520   -1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839   -1.5275   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182   -1.4603    0.0813 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8923   -2.2142    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434   -3.4232    0.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804   -1.2687    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440   -1.4051    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1529   -0.2914    0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077    0.9703    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371    1.0903    0.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3990   -0.0113    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710   -0.1446    0.6202 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577    0.7863    1.0168 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1704    1.9122    0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917    1.9704   -0.9383 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933    2.9355    0.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892    4.0094   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    0.1345    1.3377 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1021   -1.3294    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5957   -2.0388    0.4772 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7296   -0.1602   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    1.3142   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0965    1.4870   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    1.4201    1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342   -0.1437   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538   -0.8419   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803   -3.4312   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190   -2.0404   -2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5383   -2.1542   -1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192   -0.5761   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8211   -2.3727    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2348   -0.3778    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2158    1.8615    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098    2.1050    0.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664    1.2831    1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    4.0872   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740    4.9190   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848    3.8375   -1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478    0.5668    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -1.7992    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -1.3138    2.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340   -3.1130    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 19  1  0
 19 20  2  0
 19 18  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
 25  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8 17  1  0
 17 16  1  0
 16 15  2  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  2  0
 11  9  1  0
  9 10  2  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
 17 18  1  0
 11 16  1  0
  3 23  1  0
  8 25  1  0
  8  9  1  1
 22 41  1  0
 22 42  1  0
 22 43  1  0
 18 40  1  1
 23 44  1  1
 24 45  1  0
 24 46  1  0
 25 47  1  1
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 15 39  1  0
 14 38  1  0
 13 37  1  0
 12 36  1  0
  4 30  1  0
  4 31  1  0
  2 29  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END


  Mrv1652309022213422D          

 25 29  0  0  1  0            999 V2000
   -0.8123    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    1.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    2.1859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    2.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3373    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    1.9269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3034    2.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3325    3.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818    1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2594    0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160    1.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775    1.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    0.3691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7082   -0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -1.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315   -0.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357    0.3883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5810    0.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7596    1.7636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  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  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  1  0  0  0
 25 24  1  6  0  0  0
  5 25  1  0  0  0  0
  8 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0154743

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@H]1[C@H]2C[C@@H]3N(CC[C@]33N1C1=CC=CC=C1C3=O)C\C2=C/C

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O3/c1-3-12-11-21-9-8-20-16(21)10-14(12)17(19(24)25-2)22(20)15-7-5-4-6-13(15)18(20)23/h3-7,14,16-17H,8-11H2,1-2H3/b12-3+/t14-,16-,17-,20-/m0/s1

> <INCHI_KEY>
PPYARVBMTFPVQA-MAKDCJDASA-N

> <FORMULA>
C20H22N2O3

> <MOLECULAR_WEIGHT>
338.407

> <EXACT_MASS>
338.163042576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.743837031364635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.210013624999999

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.675872813533411

> <JCHEM_POLAR_SURFACE_AREA>
49.85000000000001

> <JCHEM_REFRACTIVITY>
95.35159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.516   0.969   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.078   0.418   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.118   1.387   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.801   3.017   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.029   4.080   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.801   5.496   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.363   5.222   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.768   3.597   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.166   4.441   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.221   5.980   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.433   3.549   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.943   3.848   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.958   2.690   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.462   1.232   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.951   0.932   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.936   2.091   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.371   2.051   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.373   0.689   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.055  -0.692   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.200  -1.973   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.592  -0.792   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.274  -2.173   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.680   0.725   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.951   1.841   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.285   3.292   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   17   25                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16    8   18                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   18    3   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24    5    8                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1S,10S,11S,12Z,17S)-12-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.0,.0,.0,]octadeca-3,5,7-triene-10-carboxylic acid	Generator

Chemical Formula

C₂₀H₂₂N₂O₃

Average Mass

338.4070 Da

Monoisotopic Mass

338.16304 Da

IUPAC Name

methyl (1S,10S,11S,12Z,17S)-12-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.0^{1,9}.0^{3,8}.0^{14,17}]octadeca-3,5,7-triene-10-carboxylate

Traditional Name

methyl (1S,10S,11S,12Z,17S)-12-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.0^{1,9}.0^{3,8}.0^{14,17}]octadeca-3,5,7-triene-10-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@H]1[C@H]2C[C@@H]3N(CC[C@]33N1C1=CC=CC=C1C3=O)C\C2=C/C

InChI Identifier

InChI=1S/C20H22N2O3/c1-3-12-11-21-9-8-20-16(21)10-14(12)17(19(24)25-2)22(20)15-7-5-4-6-13(15)18(20)23/h3-7,14,16-17H,8-11H2,1-2H3/b12-3+/t14-,16-,17-,20-/m0/s1

InChI Key

PPYARVBMTFPVQA-MAKDCJDASA-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 angustifolia	LOTUS Database	35616633
Hunteria zeylanica	LOTUS Database	35616633
Petchia ceylanica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Indole or derivatives
Indolizidine
Piperidinecarboxylic acid
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Aryl alkyl ketone
Aryl ketone
Piperidine
Benzenoid
N-alkylpyrrolidine
Pyrrolidine
Vinylogous amide
Methyl ester
Carboxylic acid ester
Ketone
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
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	2.2	ALOGPS
logP	2.21	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	8.68	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	49.85 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	95.35 m³·mol⁻¹	ChemAxon
Polarizability	35.74 Å³	ChemAxon
Number of Rings	5	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

14191532

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,10s,11s,12z,17s)-12-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.0¹,⁹.0³,⁸.0¹⁴,¹⁷]octadeca-3,5,7-triene-10-carboxylate (NP0154743)

MOL for NP0154743 (methyl (1s,10s,11s,12z,17s)-12-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.0¹,⁹.0³,⁸.0¹⁴,¹⁷]octadeca-3,5,7-triene-10-carboxylate)

3D MOL for NP0154743 (methyl (1s,10s,11s,12z,17s)-12-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.0¹,⁹.0³,⁸.0¹⁴,¹⁷]octadeca-3,5,7-triene-10-carboxylate)

3D SDF for NP0154743 (methyl (1s,10s,11s,12z,17s)-12-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.0¹,⁹.0³,⁸.0¹⁴,¹⁷]octadeca-3,5,7-triene-10-carboxylate)

3D-SDF for NP0154743 (methyl (1s,10s,11s,12z,17s)-12-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.0¹,⁹.0³,⁸.0¹⁴,¹⁷]octadeca-3,5,7-triene-10-carboxylate)

PDB for NP0154743 (methyl (1s,10s,11s,12z,17s)-12-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.0¹,⁹.0³,⁸.0¹⁴,¹⁷]octadeca-3,5,7-triene-10-carboxylate)

3D PDB for NP0154743 (methyl (1s,10s,11s,12z,17s)-12-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.0¹,⁹.0³,⁸.0¹⁴,¹⁷]octadeca-3,5,7-triene-10-carboxylate)

SMILES for NP0154743 (methyl (1s,10s,11s,12z,17s)-12-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.0¹,⁹.0³,⁸.0¹⁴,¹⁷]octadeca-3,5,7-triene-10-carboxylate)

INCHI for NP0154743 (methyl (1s,10s,11s,12z,17s)-12-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.0¹,⁹.0³,⁸.0¹⁴,¹⁷]octadeca-3,5,7-triene-10-carboxylate)

Structure for NP0154743 (methyl (1s,10s,11s,12z,17s)-12-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.0¹,⁹.0³,⁸.0¹⁴,¹⁷]octadeca-3,5,7-triene-10-carboxylate)

3D Structure for NP0154743 (methyl (1s,10s,11s,12z,17s)-12-ethylidene-2-oxo-9,14-diazapentacyclo[9.5.2.0¹,⁹.0³,⁸.0¹⁴,¹⁷]octadeca-3,5,7-triene-10-carboxylate)