NP-MRD: Showing NP-Card for methyl 5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate (NP0304364)

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Record Information

Version

2.0

Created at

2022-09-10 19:24:13 UTC

Updated at

2022-09-10 19:24:13 UTC

NP-MRD ID

NP0304364

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate

Description

Methyl 5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]Heptadec-11(17)-ene-15-carboxylate belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom. methyl 5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate is found in Daphniphyllum macropodum and Daphniphyllum paxianum. Methyl 5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]Heptadec-11(17)-ene-15-carboxylate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231518272D          

 25 29  0  0  0  0            999 V2000
   -1.4667   -1.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289   -1.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429   -2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009   -1.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041   -0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    0.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981    0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513   -0.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129   -0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418   -2.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043   -1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -2.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067   -2.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -3.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390   -4.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040    0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927   -0.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 19  1  0  0  0  0
  6 19  1  0  0  0  0
 13 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 25  1  0  0  0  0
M  END

     RDKit          3D

 56 60  0  0  0  0  0  0  0  0999 V2000
   -1.7733    3.0189   -1.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    2.0265   -1.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2364    1.0411   -0.5257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6975    1.8952    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287    0.7606    1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -0.4535    1.1191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6153   -1.1302    2.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1094   -2.2468    2.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -1.2947    0.1502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0251   -2.7265    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839   -3.3395   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1374   -2.2447   -0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -0.9997   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -0.7823   -0.6327 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8962   -1.2413   -2.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -2.5071   -1.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    0.6036   -0.3164 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3643    0.8316    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209   -0.1409    0.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    2.0842    0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    2.3739    1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    0.9432    0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2686    0.2078    0.1307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1620   -0.4798   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5089    0.6281   -1.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5697    2.5536   -2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1329    3.5873   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2422    3.7182   -2.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297    2.6313   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4546    1.4314   -2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771    2.6383    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384    2.4326    0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    1.1009    2.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337    0.6165    2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -0.3702    2.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4681   -1.3419    2.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047   -2.3417    2.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533   -1.3439   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642   -3.1653    0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660   -3.0482    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193   -4.1390    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093   -3.7851   -1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -1.4377   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511   -0.5139   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398   -1.5207   -2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -2.6476   -2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6628   -3.3998   -1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    1.2423   -1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8756    3.2664    2.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819    1.5403    2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289    2.6214    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901    2.0281    0.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    0.6025    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571   -1.0020   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -0.1731    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1825    1.3915   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  6  9  1  0
  9 24  1  0
 24 25  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 22  1  0
 23 22  1  1
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 25  3  1  0
 16 12  1  0
 23  3  1  0
 23  6  1  0
 23 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  4 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  9 38  1  6
 24 54  1  0
 24 55  1  0
 25 56  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 14 43  1  1
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  6
 22 52  1  0
 22 53  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
M  END


  Mrv1533004231518272D          

 25 29  0  0  0  0            999 V2000
   -1.4667   -1.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289   -1.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404   -1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429   -2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009   -1.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041   -0.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228   -0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    0.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3981    0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513   -0.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129   -0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418   -2.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005   -1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0043   -1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -2.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067   -2.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -3.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390   -4.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4040    0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927   -0.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 19  1  0  0  0  0
  6 19  1  0  0  0  0
 13 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0304364

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC12CCC3(CO)C(CN1)CCC1=C4C(CC1)C(CC234)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H31NO3/c1-3-20-9-8-19(12-23)14(11-22-20)6-4-13-5-7-15-16(18(24)25-2)10-21(19,20)17(13)15/h14-16,22-23H,3-12H2,1-2H3

> <INCHI_KEY>
PVFLFYKRSJZKAK-UHFFFAOYSA-N

> <FORMULA>
C21H31NO3

> <MOLECULAR_WEIGHT>
345.483

> <EXACT_MASS>
345.230393862

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.97472445702396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.6286179770000002

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.068795022418534

> <JCHEM_PKA_STRONGEST_BASIC>
10.592422505619034

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
96.31149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -2.738  -2.382   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.361  -3.071   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.075  -2.223   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.453  -3.890   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.562  -2.937   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.941  -1.515   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.283  -0.759   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.298   0.781   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.743   0.224   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.748   1.399   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.246   1.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.063  -0.092   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.456  -1.544   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.748  -2.388   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.069  -1.507   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.624  -0.031   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.185  -3.810   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.614  -3.705   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.875  -2.236   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.007  -5.112   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.546  -5.051   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.291  -6.475   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.113  -7.777   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.754   0.248   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -1.293  -1.174   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19   25                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9   19                                             
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   12                                                       
CONECT   17   14   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18    3    6   13                                             
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24    9   25                                                       
CONECT   25   24    3                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

View in JSmol

Synonyms

Value	Source
Methyl 5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0,.0,.0,]heptadec-11(17)-ene-15-carboxylic acid	Generator
Methyl 5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylic acid	Generator

Chemical Formula

C₂₁H₃₁NO₃

Average Mass

345.4830 Da

Monoisotopic Mass

345.23039 Da

IUPAC Name

methyl 5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate

Traditional Name

methyl 5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate

CAS Registry Number

Not Available

SMILES

CCC12CCC3(CO)C(CN1)CCC1=C4C(CC1)C(CC234)C(=O)OC

InChI Identifier

InChI=1S/C21H31NO3/c1-3-20-9-8-19(12-23)14(11-22-20)6-4-13-5-7-15-16(18(24)25-2)10-21(19,20)17(13)15/h14-16,22-23H,3-12H2,1-2H3

InChI Key

PVFLFYKRSJZKAK-UHFFFAOYSA-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
Daphniphyllum macropodum	LOTUS Database	35616633
Daphniphyllum paxianum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Delta amino acids and derivatives

Alternative Parents

Substituents

Delta amino acid or derivatives
Azaspirodecane
Monoterpenoid
Azepane
Piperidine
Methyl ester
Carboxylic acid ester
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Azacycle
Secondary amine
Organoheterocyclic compound
Organonitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organopnictogen compound
Carbonyl group
Organooxygen compound
Amine
Primary alcohol
Organic nitrogen compound
Organic oxygen 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	2.04	ALOGPS
logP	1.63	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	15.07	ChemAxon
pKa (Strongest Basic)	10.59	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.56 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	96.31 m³·mol⁻¹	ChemAxon
Polarizability	38.97 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate (NP0304364)

MOL for NP0304364 (methyl 5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate)

3D MOL for NP0304364 (methyl 5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate)

3D SDF for NP0304364 (methyl 5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate)

3D-SDF for NP0304364 (methyl 5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate)

PDB for NP0304364 (methyl 5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate)

3D PDB for NP0304364 (methyl 5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate)

SMILES for NP0304364 (methyl 5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate)

INCHI for NP0304364 (methyl 5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate)

Structure for NP0304364 (methyl 5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate)

3D Structure for NP0304364 (methyl 5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate)