NP-MRD: Showing NP-Card for (+)-Arbophylline (NP0076179)

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Record Information

Version

2.0

Created at

2022-04-28 21:20:15 UTC

Updated at

2022-04-28 21:20:15 UTC

NP-MRD ID

NP0076179

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Arbophylline

Description

Methyl (1R,9S,11S,13S,14S,15S,16E,19S)-16-ethylidene-12,20-dioxa-2,18-diazaheptacyclo[9.8.1.1¹⁵,¹⁹.0¹,⁹.0³,⁸.0⁹,¹⁴.0¹³,¹⁸]Henicosa-3,5,7-triene-14-carboxylate belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. (+)-Arbophylline is found in Kopsia arborea. Based on a literature review very few articles have been published on methyl (1R,9S,11S,13S,14S,15S,16E,19S)-16-ethylidene-12,20-dioxa-2,18-diazaheptacyclo[9.8.1.1¹⁵,¹⁹.0¹,⁹.0³,⁸.0⁹,¹⁴.0¹³,¹⁸]Henicosa-3,5,7-triene-14-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223202D          

 27 33  0  0  1  0            999 V2000
    1.1715    0.7595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8982    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    2.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874    1.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858    2.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    1.0165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9563    0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313    1.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217    1.5276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    0.5460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4994   -0.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5308    0.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -0.3653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6331   -0.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -0.3306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4215    0.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763   -0.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751    2.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761    0.9352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2164    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292   -0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  1  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
  6 16  1  6  0  0  0
 15 17  1  0  0  0  0
 10 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  6  0  0  0
 11 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  7 27  1  0  0  0  0
M  END

     RDKit          3D

 49 55  0  0  0  0  0  0  0  0999 V2000
   -3.4821   -0.1890    1.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249    0.5963    2.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    0.5148    2.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    1.2901    2.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    1.4328    1.8478 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1666    1.8635    0.6821 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8396    2.7249   -0.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854    2.1816   -0.8426 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3777    1.0917   -1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253    0.0950   -0.7348 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9645   -1.2756   -1.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747   -2.1214   -1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643   -3.4280   -2.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5960   -3.9268   -1.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172   -3.1461   -1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783   -1.8166   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027   -0.8596   -0.1360 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    0.2079    0.2189 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7303    1.4301   -0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    0.1278    1.6163 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5125   -0.9735    1.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7399   -0.3336    1.0890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2638    0.5898   -0.0242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3660    0.9484   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279    0.2322   -1.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001    2.0511   -1.7680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775    2.3614   -2.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936   -0.3036    2.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2257   -1.2069    1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137    0.3946    1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186    1.2655    3.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259    2.2694    3.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466    0.6873    3.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883    2.3803    0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378    2.9541   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409    0.6709   -2.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758    1.3952   -2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8826   -1.7300   -2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294   -4.0810   -2.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8671   -4.9683   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806   -3.5630   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203   -0.9084    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    0.0083    2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737   -1.2106    2.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017   -1.9009    1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667   -1.0673    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616    3.3118   -2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477    2.3809   -3.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287    1.5527   -2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
 26 24  1  0
 24 25  2  0
 23 24  1  6
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 12  2  0
  6 23  1  0
 19  8  1  0
 10 23  1  0
 18 10  1  0
  3 22  1  0
 12 11  1  0
 18 20  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
 22 46  1  6
 21 44  1  0
 21 45  1  0
 20 43  1  1
  4 32  1  0
  4 33  1  0
  2 31  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  6 34  1  1
  8 35  1  6
  9 36  1  0
  9 37  1  0
 17 42  1  0
 15 41  1  0
 14 40  1  0
 13 39  1  0
 12 38  1  0
M  END


  Mrv1652304282223202D          

 27 33  0  0  1  0            999 V2000
    1.1715    0.7595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8982    1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    2.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874    1.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858    2.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    1.0165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9563    0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313    1.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217    1.5276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781    0.5460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4994   -0.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5308    0.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -0.3653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6331   -0.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -0.3306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4215    0.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763   -0.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8016    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751    2.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7761    0.9352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2164    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6041    0.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292   -0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  1  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
  6 16  1  6  0  0  0
 15 17  1  0  0  0  0
 10 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  6  0  0  0
 11 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
  7 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076179

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]12[C@H]3C[C@@H]4N(C\C3=C\C)[C@H]1O[C@@H]1C[C@]22C3=C(N[C@]42O1)C=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O4/c1-3-11-10-23-15-8-13(11)20(18(24)25-2)17(23)26-16-9-19(20)12-6-4-5-7-14(12)22-21(15,19)27-16/h3-7,13,15-17,22H,8-10H2,1-2H3/b11-3-/t13-,15-,16-,17-,19-,20-,21-/m0/s1

> <INCHI_KEY>
DQEDBUJNNQTWOB-HETVRFRYSA-N

> <FORMULA>
C21H22N2O4

> <MOLECULAR_WEIGHT>
366.417

> <EXACT_MASS>
366.157957196

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.346827389951585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,9S,11S,13S,14S,15S,16E,19S)-16-ethylidene-12,20-dioxa-2,18-diazaheptacyclo[9.8.1.1^{15,19}.0^{1,9}.0^{3,8}.0^{9,14}.0^{13,18}]henicosa-3(8),4,6-triene-14-carboxylate

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.424993774

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.5695935435804

> <JCHEM_PKA_STRONGEST_BASIC>
3.8791330875285666

> <JCHEM_POLAR_SURFACE_AREA>
60.03

> <JCHEM_REFRACTIVITY>
98.09400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,9S,11S,13S,14S,15S,16E,19S)-16-ethylidene-12,20-dioxa-2,18-diazaheptacyclo[9.8.1.1^{15,19}.0^{1,9}.0^{3,8}.0^{9,14}.0^{13,18}]henicosa-3(8),4,6-triene-14-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       2.187   1.418   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.677   2.871   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.270   4.292   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.163   3.156   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.347   4.609   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.191   1.898   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.785   1.200   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.485   2.571   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.974   2.852   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.519   1.019   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.932  -0.186   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.858   0.638   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.434  -0.682   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.182  -1.519   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.069  -0.617   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.787   1.064   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.449  -0.332   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.496   2.258   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.504   3.135   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.753   4.655   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.194   5.199   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.315   1.746   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.271   0.086   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.023   2.651   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.861   1.359   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.161  -0.013   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.623  -0.092   0.000  0.00  0.00           C+0
CONECT    1    2    6   13   22                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    1    7   10   16                                             
CONECT    7    6    8   27                                                  
CONECT    8    7    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9    6   11   17                                             
CONECT   11   10   12   23                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12    1   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15    6                                                       
CONECT   17   15   10                                                       
CONECT   18   12   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19    1   23                                                  
CONECT   23   22   11                                                       
CONECT   24    8   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    7                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   66    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1R,9S,11S,13S,14S,15S,16E,19S)-16-ethylidene-12,20-dioxa-2,18-diazaheptacyclo[9.8.1.1,.0,.0,.0,.0,]henicosa-3,5,7-triene-14-carboxylic acid	Generator

Chemical Formula

C₂₁H₂₂N₂O₄

Average Mass

366.4170 Da

Monoisotopic Mass

366.15796 Da

IUPAC Name

methyl (1R,9S,11S,13S,14S,15S,16E,19S)-16-ethylidene-12,20-dioxa-2,18-diazaheptacyclo[9.8.1.1^{15,19}.0^{1,9}.0^{3,8}.0^{9,14}.0^{13,18}]henicosa-3(8),4,6-triene-14-carboxylate

Traditional Name

methyl (1R,9S,11S,13S,14S,15S,16E,19S)-16-ethylidene-12,20-dioxa-2,18-diazaheptacyclo[9.8.1.1^{15,19}.0^{1,9}.0^{3,8}.0^{9,14}.0^{13,18}]henicosa-3(8),4,6-triene-14-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]12[C@H]3C[C@@H]4N(C\C3=C\C)[C@H]1O[C@@H]1C[C@]22C3=C(N[C@]42O1)C=CC=C3

InChI Identifier

InChI=1S/C21H22N2O4/c1-3-11-10-23-15-8-13(11)20(18(24)25-2)17(23)26-16-9-19(20)12-6-4-5-7-14(12)22-21(15,19)27-16/h3-7,13,15-17,22H,8-10H2,1-2H3/b11-3-/t13-,15-,16-,17-,19-,20-,21-/m0/s1

InChI Key

DQEDBUJNNQTWOB-HETVRFRYSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Kopsia arborea	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Carbazole
Beta-carboline
Quinolizidine
Piperidinecarboxylic acid
Dihydroindole
Quinuclidine
Secondary aliphatic/aromatic amine
Dioxepane
1,3-dioxepane
Benzenoid
Piperidine
Oxane
Methyl ester
Tetrahydrofuran
Hemiaminal
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Azacycle
Secondary amine
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	2.42	ALOGPS
logP	2.42	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	11.57	ChemAxon
pKa (Strongest Basic)	3.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.03 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	98.09 m³·mol⁻¹	ChemAxon
Polarizability	37.35 Å³	ChemAxon
Number of Rings	7	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

163068307

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Arbophylline (NP0076179)

MOL for NP0076179 ((+)-Arbophylline)

3D MOL for NP0076179 ((+)-Arbophylline)

3D SDF for NP0076179 ((+)-Arbophylline)

3D-SDF for NP0076179 ((+)-Arbophylline)

PDB for NP0076179 ((+)-Arbophylline)

3D PDB for NP0076179 ((+)-Arbophylline)

SMILES for NP0076179 ((+)-Arbophylline)

INCHI for NP0076179 ((+)-Arbophylline)

Structure for NP0076179 ((+)-Arbophylline)

3D Structure for NP0076179 ((+)-Arbophylline)