NP-MRD: Showing NP-Card for 19-Hydroxyibophyllidine (NP0067612)

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Record Information

Version

2.0

Created at

2022-04-28 12:28:02 UTC

Updated at

2022-04-28 12:28:02 UTC

NP-MRD ID

NP0067612

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19-Hydroxyibophyllidine

Description

Methyl (1S,12S,14S,18R)-14-[(1S)-1-hydroxyethyl]-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0¹⁵,¹⁸]Octadeca-2,4,6,9-tetraene-10-carboxylate belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. 19-Hydroxyibophyllidine is found in Tabernaemontana albbiflora (Miq.)Pulle and Tabernaemontana albiflora. Based on a literature review very few articles have been published on methyl (1S,12S,14S,18R)-14-[(1S)-1-hydroxyethyl]-8,15-diazapentacyclo[10.5.1.0¹,⁹.0²,⁷.0¹⁵,¹⁸]Octadeca-2,4,6,9-tetraene-10-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282214282D          

 25 29  0  0  1  0            999 V2000
    5.1172    1.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6801    0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4394   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356   -0.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251   -0.1820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4261   -1.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069   -0.3570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5655    0.1399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6370    0.9618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    0.9049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2309    0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647    1.5558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1476    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    2.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -2.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100   -2.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282   -2.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292   -3.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361   -1.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  1  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  6  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 25  1  0  0  0  0
  4 25  1  0  0  0  0
M  END

     RDKit          3D

 49 53  0  0  0  0  0  0  0  0999 V2000
   -4.6832    3.4690   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    2.4522   -0.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995    2.7352   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694    3.9627   -0.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650    1.7481   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079    0.4718   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717   -0.2024   -0.1411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -1.6153   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530   -2.6705   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0756   -3.9626   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170   -4.1667   -0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326   -3.0945   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2892   -1.7959   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6243   -0.4876    0.1326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0976   -0.4522    1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239   -0.9137    1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6963   -0.9337    0.0591 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400   -0.1262   -0.2698 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0527   -0.3422    0.5478 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1457    0.5554   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469   -1.6431    0.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    1.2589   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017    1.1838   -0.7821 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0491    2.1725   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -0.2457   -0.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5667    3.7723   -1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351    4.3507   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7092    3.0559   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339    0.1984   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333   -2.5118   -0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669   -4.8174   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588   -5.1805   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168   -3.2748   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -1.1754    2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503    0.5249    2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -0.3522    2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3618   -1.9774    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0172   -0.2085   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413    0.0297    1.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    1.6039    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180    0.4943   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1442    0.2518    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7496   -1.9112    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746    1.4177    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703    2.0484   -0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.4265   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    2.4819    0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    3.1059   -0.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5438   -0.7105   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 24  5  1  0
 14  6  1  0
 25 14  1  0
 13  8  1  0
 25 17  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 12 33  1  0
 15 34  1  0
 15 35  1  0
 16 36  1  0
 16 37  1  0
 18 38  1  6
 22 44  1  0
 22 45  1  0
 23 46  1  6
 24 47  1  0
 24 48  1  0
 25 49  1  6
 19 39  1  1
 20 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
M  END


  Mrv1652304282214282D          

 25 29  0  0  1  0            999 V2000
    5.1172    1.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6801    0.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4394   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356   -0.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134    0.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251   -0.1820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4261   -1.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069   -0.3570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5655    0.1399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6370    0.9618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    0.9049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2309    0.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647    1.5558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1476    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749    2.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -2.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100   -2.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282   -2.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292   -3.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361   -1.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  1  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  6  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
  7 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 25  1  0  0  0  0
  4 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0067612

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C2NC3=CC=CC=C3[C@]22CCN3[C@@H](C[C@H](C1)[C@H]23)[C@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O3/c1-11(23)16-10-12-9-13(19(24)25-2)17-20(7-8-22(16)18(12)20)14-5-3-4-6-15(14)21-17/h3-6,11-12,16,18,21,23H,7-10H2,1-2H3/t11-,12-,16-,18+,20+/m0/s1

> <INCHI_KEY>
AYINTZJVMWGZAN-MAWZDORYSA-N

> <FORMULA>
C20H24N2O3

> <MOLECULAR_WEIGHT>
340.423

> <EXACT_MASS>
340.178692641

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.292250914014076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1S,12S,14S,18R)-14-[(1S)-1-hydroxyethyl]-8,15-diazapentacyclo[10.5.1.0^{1,9}.0^{2,7}.0^{15,18}]octadeca-2,4,6,9-tetraene-10-carboxylate

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
1.3129335753333329

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.972350619827605

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.023975387150525

> <JCHEM_PKA_STRONGEST_BASIC>
9.782392529348524

> <JCHEM_POLAR_SURFACE_AREA>
61.8

> <JCHEM_REFRACTIVITY>
97.06639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,12S,14S,18R)-14-[(1S)-1-hydroxyethyl]-8,15-diazapentacyclo[10.5.1.0^{1,9}.0^{2,7}.0^{15,18}]octadeca-2,4,6,9-tetraene-10-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       9.552   2.132   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.603   1.006   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.154  -0.467   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.653  -0.814   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.602   0.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.052   1.785   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.207  -0.340   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.395  -1.868   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.166  -2.796   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.748  -2.195   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.560  -0.666   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.789   0.261   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.922   1.795   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.747   1.689   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.298   0.216   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.801   2.904   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.275   2.692   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.380   4.331   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.423   2.143   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.217   0.823   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.355  -4.324   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.125  -5.252   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.773  -4.925   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.961  -6.453   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       7.907  -2.161   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   25                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12   20                                             
CONECT    8    7    9   25                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   11                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20                                                       
CONECT   20   19    7                                                       
CONECT   21    9   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25    8    4                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1S,12S,14S,18R)-14-[(1S)-1-hydroxyethyl]-8,15-diazapentacyclo[10.5.1.0,.0,.0,]octadeca-2,4,6,9-tetraene-10-carboxylic acid	Generator

Chemical Formula

C₂₀H₂₄N₂O₃

Average Mass

340.4230 Da

Monoisotopic Mass

340.17869 Da

IUPAC Name

methyl (1S,12S,14S,18R)-14-[(1S)-1-hydroxyethyl]-8,15-diazapentacyclo[10.5.1.0^{1,9}.0^{2,7}.0^{15,18}]octadeca-2,4,6,9-tetraene-10-carboxylate

Traditional Name

methyl (1S,12S,14S,18R)-14-[(1S)-1-hydroxyethyl]-8,15-diazapentacyclo[10.5.1.0^{1,9}.0^{2,7}.0^{15,18}]octadeca-2,4,6,9-tetraene-10-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C2NC3=CC=CC=C3[C@]22CCN3[C@@H](C[C@H](C1)[C@H]23)[C@H](C)O

InChI Identifier

InChI=1S/C20H24N2O3/c1-11(23)16-10-12-9-13(19(24)25-2)17-20(7-8-22(16)18(12)20)14-5-3-4-6-15(14)21-17/h3-6,11-12,16,18,21,23H,7-10H2,1-2H3/t11-,12-,16-,18+,20+/m0/s1

InChI Key

AYINTZJVMWGZAN-MAWZDORYSA-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
Tabernaemontana albbiflora (Miq.)Pulle	Plant	KNApSAcK
Tabernaemontana albiflora	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Dihydroindole
Pyrrolizidine
Aralkylamine
Secondary aliphatic/aromatic amine
Benzenoid
N-alkylpyrrolidine
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Azacycle
Secondary amine
Monocarboxylic acid or derivatives
Enamine
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
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	2.49	ALOGPS
logP	1.31	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	14.02	ChemAxon
pKa (Strongest Basic)	9.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	61.8 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.07 m³·mol⁻¹	ChemAxon
Polarizability	37.29 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

163103438

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 19-Hydroxyibophyllidine (NP0067612)

MOL for NP0067612 (19-Hydroxyibophyllidine)

3D MOL for NP0067612 (19-Hydroxyibophyllidine)

3D SDF for NP0067612 (19-Hydroxyibophyllidine)

3D-SDF for NP0067612 (19-Hydroxyibophyllidine)

PDB for NP0067612 (19-Hydroxyibophyllidine)

3D PDB for NP0067612 (19-Hydroxyibophyllidine)

SMILES for NP0067612 (19-Hydroxyibophyllidine)

INCHI for NP0067612 (19-Hydroxyibophyllidine)

Structure for NP0067612 (19-Hydroxyibophyllidine)

3D Structure for NP0067612 (19-Hydroxyibophyllidine)