NP-MRD: Showing NP-Card for 2'-hydroxy-1,5'-dimethyl-2-oxo-4'-oxa-12'-azaspiro[indole-3,10'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-6'-carbaldehyde (NP0250708)

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Record Information

Version

2.0

Created at

2022-09-07 13:37:40 UTC

Updated at

2022-09-07 13:37:40 UTC

NP-MRD ID

NP0250708

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2'-hydroxy-1,5'-dimethyl-2-oxo-4'-oxa-12'-azaspiro[indole-3,10'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-6'-carbaldehyde

Description

2'-Hydroxy-1,5'-dimethyl-2-oxo-1,2-dihydro-4'-oxa-12'-azaspiro[indole-3,10'-tricyclo[7.2.1.0²,⁷]Dodecan]-5'-ene-6'-carbaldehyde belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. 2'-hydroxy-1,5'-dimethyl-2-oxo-4'-oxa-12'-azaspiro[indole-3,10'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-6'-carbaldehyde is found in Alstonia macrophylla. 2'-Hydroxy-1,5'-dimethyl-2-oxo-1,2-dihydro-4'-oxa-12'-azaspiro[indole-3,10'-tricyclo[7.2.1.0²,⁷]Dodecan]-5'-ene-6'-carbaldehyde is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241513592D          

 26 30  0  0  0  0            999 V2000
   -0.5794    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017    0.0262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907   -1.0711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462   -0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671   -0.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1683   -1.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770   -1.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049   -2.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -2.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -1.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465   -2.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -1.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020   -2.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553   -2.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174   -1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223   -1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651   -0.7556    0.0000 C   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  2  0  0  0  0
  3  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
  5  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  2 26  1  0  0  0  0
 21 26  1  0  0  0  0
M  END

     RDKit          3D

 48 52  0  0  0  0  0  0  0  0999 V2000
   -4.6104    1.4106    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182    0.6463    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6403    1.0957   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    2.3520    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7592    3.0485    1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8921    0.2911   -1.3309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4110    0.6754   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638    0.4158    0.1891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9838   -0.3652    0.8736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293   -1.5536    0.0590 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3629   -1.7827   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.6921    0.1141 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5273   -0.9066    1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0006   -1.5917    2.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068   -0.1596    1.7266 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    0.1765    3.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    0.2313    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435    0.8419    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    0.9788   -1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    0.5058   -2.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -0.0906   -1.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3614   -0.2436   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113   -1.2141   -1.0751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7232   -1.9349   -2.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -1.6205   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2571   -0.5536   -0.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8953    2.4179    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0760    1.4930    2.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5896    0.8930    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1819    2.7961   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1820    0.4980   -2.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3291    1.7426   -1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    0.1598   -2.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4114    1.2644    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8505   -0.4648    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681   -2.4483    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -1.7927   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7775   -2.7684   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348    0.2189    2.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263   -0.5365    3.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883    1.1908    3.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929    1.2153    0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776    1.4335   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021    0.5841   -3.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1775   -0.4869   -2.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570   -2.8202   -2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205   -2.1704    0.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197   -2.3802   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 13  1  0
 13 14  2  0
 12 13  1  1
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  3  1  0
  3  4  1  0
  4  5  2  0
  3  2  2  0
  2  1  1  0
  2 26  1  0
 26 25  1  0
 25 23  1  0
 23 24  1  6
 12 22  1  0
 22 21  2  0
 21 20  1  0
 20 19  2  0
 19 18  1  0
 18 17  2  0
 17 15  1  0
  8 12  1  0
 23  6  1  0
 17 22  1  0
 23 10  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 11 37  1  0
 11 38  1  0
 10 36  1  1
  9 35  1  0
  8 34  1  1
  7 32  1  0
  7 33  1  0
  6 31  1  6
  4 30  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 25 47  1  0
 25 48  1  0
 24 46  1  0
 21 45  1  0
 20 44  1  0
 19 43  1  0
 18 42  1  0
M  END


  Mrv1533004241513592D          

 26 30  0  0  0  0            999 V2000
   -0.5794    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017    0.0262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907   -1.0711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462   -0.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671   -0.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   -0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1683   -1.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770   -1.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049   -2.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961   -2.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -1.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465   -2.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -1.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020   -2.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553   -2.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174   -1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1223   -1.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3651   -0.7556    0.0000 C   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  2  0  0  0  0
  3  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
  5  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
  2 26  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250708

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(=O)C2(CC3NC2CC2C(C=O)=C(C)OCC32O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O4/c1-11-12(9-23)14-7-16-19(8-17(21-16)20(14,25)10-26-11)13-5-3-4-6-15(13)22(2)18(19)24/h3-6,9,14,16-17,21,25H,7-8,10H2,1-2H3

> <INCHI_KEY>
GZMCRBONSRHEMV-UHFFFAOYSA-N

> <FORMULA>
C20H22N2O4

> <MOLECULAR_WEIGHT>
354.406

> <EXACT_MASS>
354.157957196

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.25099783390395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2'-hydroxy-1,5'-dimethyl-2-oxo-1,2-dihydro-4'-oxa-12'-azaspiro[indole-3,10'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-6'-carbaldehyde

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
-0.3695027533333337

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.142034273179853

> <JCHEM_PKA_STRONGEST_BASIC>
9.580900869706547

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
95.75450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-hydroxy-1,5'-dimethyl-2-oxo-4'-oxa-12'-azaspiro[indole-3,10'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-6'-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -1.082   1.305   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.190   0.049   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.350   0.032   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.269   1.268   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.810  -1.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.000  -2.966   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.314  -3.770   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.529  -1.999   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.886  -0.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.419  -0.490   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.253  -1.785   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.763  -1.481   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.781  -2.636   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.290  -2.332   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.289  -4.096   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.779  -4.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.761  -3.244   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.380  -4.736   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.254  -0.021   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.764   0.283   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.555  -2.329   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.377  -3.859   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.036  -4.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.273  -3.551   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.095  -2.022   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.681  -1.410   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    9   21                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    7   11   18                                             
CONECT   18   17                                                            
CONECT   19   12   20                                                       
CONECT   20   19                                                            
CONECT   21    5   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    2   21                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂N₂O₄

Average Mass

354.4060 Da

Monoisotopic Mass

354.15796 Da

IUPAC Name

2'-hydroxy-1,5'-dimethyl-2-oxo-1,2-dihydro-4'-oxa-12'-azaspiro[indole-3,10'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-6'-carbaldehyde

Traditional Name

2'-hydroxy-1,5'-dimethyl-2-oxo-4'-oxa-12'-azaspiro[indole-3,10'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-6'-carbaldehyde

CAS Registry Number

Not Available

SMILES

CN1C(=O)C2(CC3NC2CC2C(C=O)=C(C)OCC32O)C2=CC=CC=C12

InChI Identifier

InChI=1S/C20H22N2O4/c1-11-12(9-23)14-7-16-19(8-17(21-16)20(14,25)10-26-11)13-5-3-4-6-15(13)22(2)18(19)24/h3-6,9,14,16-17,21,25H,7-8,10H2,1-2H3

InChI Key

GZMCRBONSRHEMV-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
Alstonia macrophylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta 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

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Indole or derivatives
Aralkylamine
Piperidine
Benzenoid
Cyclic alcohol
Pyrrolidine
Tertiary alcohol
Tertiary carboxylic acid amide
Vinylogous ester
Carboxamide group
1,2-aminoalcohol
Lactam
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Organic oxide
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Organopnictogen compound
Alcohol
Carbonyl group
Organic nitrogen compound
Aldehyde
Hydrocarbon derivative
Amine
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	0.61	ALOGPS
logP	-0.37	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	13.14	ChemAxon
pKa (Strongest Basic)	9.58	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	78.87 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	95.75 m³·mol⁻¹	ChemAxon
Polarizability	37.25 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 2'-hydroxy-1,5'-dimethyl-2-oxo-4'-oxa-12'-azaspiro[indole-3,10'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-6'-carbaldehyde (NP0250708)

MOL for NP0250708 (2'-hydroxy-1,5'-dimethyl-2-oxo-4'-oxa-12'-azaspiro[indole-3,10'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-6'-carbaldehyde)

3D MOL for NP0250708 (2'-hydroxy-1,5'-dimethyl-2-oxo-4'-oxa-12'-azaspiro[indole-3,10'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-6'-carbaldehyde)

3D SDF for NP0250708 (2'-hydroxy-1,5'-dimethyl-2-oxo-4'-oxa-12'-azaspiro[indole-3,10'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-6'-carbaldehyde)

3D-SDF for NP0250708 (2'-hydroxy-1,5'-dimethyl-2-oxo-4'-oxa-12'-azaspiro[indole-3,10'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-6'-carbaldehyde)

PDB for NP0250708 (2'-hydroxy-1,5'-dimethyl-2-oxo-4'-oxa-12'-azaspiro[indole-3,10'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-6'-carbaldehyde)

3D PDB for NP0250708 (2'-hydroxy-1,5'-dimethyl-2-oxo-4'-oxa-12'-azaspiro[indole-3,10'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-6'-carbaldehyde)

SMILES for NP0250708 (2'-hydroxy-1,5'-dimethyl-2-oxo-4'-oxa-12'-azaspiro[indole-3,10'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-6'-carbaldehyde)

INCHI for NP0250708 (2'-hydroxy-1,5'-dimethyl-2-oxo-4'-oxa-12'-azaspiro[indole-3,10'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-6'-carbaldehyde)

Structure for NP0250708 (2'-hydroxy-1,5'-dimethyl-2-oxo-4'-oxa-12'-azaspiro[indole-3,10'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-6'-carbaldehyde)

3D Structure for NP0250708 (2'-hydroxy-1,5'-dimethyl-2-oxo-4'-oxa-12'-azaspiro[indole-3,10'-tricyclo[7.2.1.0²,⁷]dodecan]-5'-ene-6'-carbaldehyde)