NP-MRD: Showing NP-Card for (2e)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-methyl-5-[(1s,6r)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enimidic acid (NP0242836)

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Record Information

Version

2.0

Created at

2022-09-07 03:15:04 UTC

Updated at

2022-09-07 03:15:05 UTC

NP-MRD ID

NP0242836

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-methyl-5-[(1s,6r)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enimidic acid

Description

Sollasin C belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. (2e)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-methyl-5-[(1s,6r)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enimidic acid is found in Characella pachastrelloides. Based on a literature review very few articles have been published on Sollasin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072205152D          

 25 26  0  0  1  0            999 V2000
    3.3694   -5.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550   -5.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550   -6.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -7.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -6.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -5.7989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5116   -5.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -5.3864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5532   -4.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278   -4.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906   -3.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024   -3.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -1.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526   -1.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -1.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782   -0.3738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6900    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    0.2173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026   -0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -1.1637    0.0000 O   0  0  0  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  1  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  4  0  0  0
 15 17  2  0  0  0  0
 18 17  1  6  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  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
   -4.5021   -1.1062   -1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1237   -0.1364   -0.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018    1.1454   -1.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946    2.2383   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573    1.7871    1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1609    0.3223    1.5604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6372   -0.0587    1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648   -0.4889    0.4635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5868   -1.9278    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -0.1579    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -0.9915   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269   -0.7460   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -1.4544   -1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251    0.0965    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    0.3603    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768    1.2867    0.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304   -0.1943   -0.8254 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344    0.1083   -0.8353 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0663   -0.9872   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5165   -0.6228   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531   -0.1012    1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7870    0.8367    1.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2982    1.7366    0.7756 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838    1.4442   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492    2.5630   -1.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856   -2.0009   -1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537   -1.4406   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387   -0.6105   -2.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8973    1.4289   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601    2.8046   -0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9060    3.0200   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8737    2.2708    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102    2.1442    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887    0.0423    2.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2930    0.8315    1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9007   -0.8634    2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9148   -0.4048    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8566   -2.6099    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3510   -2.0863    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352   -2.3323    1.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052    0.9110    0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756   -0.4276    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8499   -0.7613   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4639   -2.0724   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439   -2.1237   -2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729   -0.7523   -2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -2.1346   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    0.6082    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731    2.2136    0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624    0.0725   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897   -1.9275   -0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -1.1286    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7608    0.1313   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1158   -1.5204   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8565    0.3741    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9003   -0.9758    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    1.4814    2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608    0.2998    2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    2.5869   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
  8  6  1  0
 24 18  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  6 34  1  1
  5 32  1  0
  5 33  1  0
  4 30  1  0
  4 31  1  0
  3 29  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 16 49  1  0
 18 50  1  6
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 25 59  1  0
M  END


  Mrv1652309072205152D          

 25 26  0  0  1  0            999 V2000
    3.3694   -5.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550   -5.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6550   -6.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -7.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -6.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260   -5.7989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5116   -5.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -5.3864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5532   -4.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278   -4.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906   -3.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024   -3.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -1.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526   -1.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -1.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782   -0.3738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6900    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    0.2173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026   -0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -1.1637    0.0000 O   0  0  0  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  1  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  4  0  0  0
 15 17  2  0  0  0  0
 18 17  1  6  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  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242836

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CCC=C(C)[C@@]1(C)CC\C(C)=C\C(O)=N[C@@H]1CCCCN=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H34N2O2/c1-15(11-12-21(4)16(2)8-7-9-17(21)3)14-19(24)23-18-10-5-6-13-22-20(18)25/h8,14,17-18H,5-7,9-13H2,1-4H3,(H,22,25)(H,23,24)/b15-14+/t17-,18-,21-/m1/s1

> <INCHI_KEY>
ZVDZALYKOIJILQ-HDZMUBKSSA-N

> <FORMULA>
C21H34N2O2

> <MOLECULAR_WEIGHT>
346.515

> <EXACT_MASS>
346.262028343

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.42367838022936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-[(6R)-7-hydroxy-3,4,5,6-tetrahydro-2H-azepin-6-yl]-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enimidic acid

> <JCHEM_LOGP>
2.481107036592914

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.870819662785974

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.38495492060824

> <JCHEM_PKA_STRONGEST_BASIC>
12.189571986850762

> <JCHEM_POLAR_SURFACE_AREA>
65.18

> <JCHEM_REFRACTIVITY>
104.47469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[(3R)-2-hydroxy-4,5,6,7-tetrahydro-3H-azepin-3-yl]-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       6.290 -10.055   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.956 -10.825   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.956 -12.365   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.622 -13.135   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.289 -12.365   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.289 -10.825   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.955 -10.055   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.622 -10.055   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.899  -8.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.345  -8.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.529  -7.389   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.252  -6.029   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.791  -5.975   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.436  -4.723   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.159  -3.363   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.698  -3.310   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       3.343  -2.057   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.066  -0.698   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.155   0.544   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.557   2.030   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.970   2.642   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.330   1.919   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.612   0.406   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       5.605  -0.759   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.217  -2.172   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   18   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₄N₂O₂

Average Mass

346.5150 Da

Monoisotopic Mass

346.26203 Da

IUPAC Name

(2E)-N-[(6R)-7-hydroxy-3,4,5,6-tetrahydro-2H-azepin-6-yl]-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enimidic acid

Traditional Name

(2E)-N-[(3R)-2-hydroxy-4,5,6,7-tetrahydro-3H-azepin-3-yl]-3-methyl-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enimidic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1CCC=C(C)[C@@]1(C)CC\C(C)=C\C(O)=N[C@@H]1CCCCN=C1O

InChI Identifier

InChI=1S/C21H34N2O2/c1-15(11-12-21(4)16(2)8-7-9-17(21)3)14-19(24)23-18-10-5-6-13-22-20(18)25/h8,14,17-18H,5-7,9-13H2,1-4H3,(H,22,25)(H,23,24)/b15-14+/t17-,18-,21-/m1/s1

InChI Key

ZVDZALYKOIJILQ-HDZMUBKSSA-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
Characella pachastrelloides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Caprolactam
Azepane
N-acyl-amine
Carboxamide group
Lactam
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.48	ChemAxon
pKa (Strongest Acidic)	-4.4	ChemAxon
pKa (Strongest Basic)	12.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.18 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.47 m³·mol⁻¹	ChemAxon
Polarizability	41.42 Å³	ChemAxon
Number of Rings	2	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

24717877

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44575910

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-methyl-5-[(1s,6r)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enimidic acid (NP0242836)

MOL for NP0242836 ((2e)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-methyl-5-[(1s,6r)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enimidic acid)

3D MOL for NP0242836 ((2e)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-methyl-5-[(1s,6r)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enimidic acid)

3D SDF for NP0242836 ((2e)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-methyl-5-[(1s,6r)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enimidic acid)

3D-SDF for NP0242836 ((2e)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-methyl-5-[(1s,6r)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enimidic acid)

PDB for NP0242836 ((2e)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-methyl-5-[(1s,6r)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enimidic acid)

3D PDB for NP0242836 ((2e)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-methyl-5-[(1s,6r)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enimidic acid)

SMILES for NP0242836 ((2e)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-methyl-5-[(1s,6r)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enimidic acid)

INCHI for NP0242836 ((2e)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-methyl-5-[(1s,6r)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enimidic acid)

Structure for NP0242836 ((2e)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-methyl-5-[(1s,6r)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enimidic acid)

3D Structure for NP0242836 ((2e)-n-[(3r)-2-hydroxy-4,5,6,7-tetrahydro-3h-azepin-3-yl]-3-methyl-5-[(1s,6r)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enimidic acid)