Np mrd loader

Showing NP-Card for Phoenicanthusine (NP0069252)

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Record Information
Version2.0
Created at2022-04-28 14:36:09 UTC
Updated at2022-04-28 14:36:09 UTC
NP-MRD IDNP0069252
Secondary Accession NumbersNone
Natural Product Identification
Common NamePhoenicanthusine
DescriptionPhoenicanthusine belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. Phoenicanthusine is found in Phoenicanthus obliqua and Phoenicanthus obliquus. Phoenicanthusine was first documented in 2001 (PMID: 11720536). Based on a literature review very few articles have been published on Phoenicanthusine.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0069252 (Phoenicanthusine)


  Mrv1652304282216362D          

 46 55  0  0  1  0            999 V2000
    2.1633    0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328    0.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493    1.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    2.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    3.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197    3.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    2.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297    2.5967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0247    2.1520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572    2.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948    3.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    3.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673    3.4208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4049    3.7112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    4.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    4.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363    3.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659    2.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    2.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3985    2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1904    3.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374    4.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700    5.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649    4.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273    3.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222    3.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847    2.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796    2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121    2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6497    3.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548    3.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3822    3.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0772    3.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071    1.9568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0396    2.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    4.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    4.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    5.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    6.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    1.3279    0.0000 C   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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  6  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  7 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 14 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 13 33  2  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 31 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  1  0  0  0  0
 28 44  1  0  0  0  0
 44 45  1  0  0  0  0
 12 46  1  0  0  0  0
M  END
Download

3D MOL for NP0069252 (Phoenicanthusine)

Download
3D SDF for NP0069252 (Phoenicanthusine)

  Mrv1652304282216362D          

 46 55  0  0  1  0            999 V2000
    2.1633    0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328    0.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493    1.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502    2.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    3.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9197    3.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    2.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297    2.5967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0247    2.1520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572    2.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948    3.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    3.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673    3.4208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4049    3.7112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    4.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    4.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363    3.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520    4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659    2.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    2.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3985    2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1904    3.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1374    4.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700    5.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649    4.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273    3.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222    3.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847    2.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796    2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121    2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6497    3.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548    3.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3822    3.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0772    3.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3071    1.9568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0396    2.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    4.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9923    4.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    5.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    6.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871    1.3279    0.0000 C   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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  6  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  7 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 14 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 13 33  2  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 31 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  1  0  0  0  0
 28 44  1  0  0  0  0
 44 45  1  0  0  0  0
 12 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069252

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C3C(=CC4=CC(OC)=C(OC)C=C4C3=C1OC)N(C)[C@@H]1[C@H]2N2CCC3=C4C2=C1C1=CC=CC=C1C4=C1OCOC1=C3

> <INCHI_IDENTIFIER>
InChI=1S/C38H32N2O6/c1-39-24-12-19-14-25(41-2)26(42-3)15-22(19)32-30(24)23(16-27(43-4)37(32)44-5)34-36(39)33-21-9-7-6-8-20(21)31-29-18(10-11-40(34)35(29)33)13-28-38(31)46-17-45-28/h6-9,12-16,34,36H,10-11,17H2,1-5H3/t34-,36-/m0/s1

> <INCHI_KEY>
MEVPVZCCMPLQMI-GIWKVKTRSA-N

> <FORMULA>
C38H32N2O6

> <MOLECULAR_WEIGHT>
612.682

> <EXACT_MASS>
612.226036758

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
68.15085650532762

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,17S)-8,9,13,14-tetramethoxy-3-methyl-24,26-dioxa-3,18-diazadecacyclo[19.13.2.1^{4,12}.0^{2,17}.0^{6,11}.0^{18,35}.0^{23,27}.0^{28,36}.0^{29,34}.0^{16,37}]heptatriaconta-1(35),4,6,8,10,12,14,16(37),21(36),22,27,29,31,33-tetradecaene

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
6.6033870866666655

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.382631281839566

> <JCHEM_POLAR_SURFACE_AREA>
61.860000000000014

> <JCHEM_REFRACTIVITY>
176.18389999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,17S)-8,9,13,14-tetramethoxy-3-methyl-24,26-dioxa-3,18-diazadecacyclo[19.13.2.1^{4,12}.0^{2,17}.0^{6,11}.0^{18,35}.0^{23,27}.0^{28,36}.0^{29,34}.0^{16,37}]heptatriaconta-1(35),4,6,8,10,12,14,16(37),21(36),22,27,29,31,33-tetradecaene

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0069252 (Phoenicanthusine)
Download
PDB for NP0069252 (Phoenicanthusine)
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       4.038   0.680   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.516   0.450   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.555   1.653   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.116   3.087   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.639   3.318   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.600   2.114   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.200   4.751   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.239   5.955   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.717   5.724   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.155   4.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.616   4.847   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.913   4.017   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -3.280   4.726   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.350   6.264   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.053   7.094   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.686   6.386   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.756   6.928   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.317   8.362   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.840   8.592   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.801   7.389   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.324   7.619   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.285   6.416   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.723   4.982   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.913   4.005   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.210   4.835   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.822   6.325   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.123   8.632   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.491   9.341   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.788   8.511   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.718   6.972   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.015   6.142   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.945   4.604   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.577   3.896   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.242   3.774   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.609   4.483   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.679   6.021   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.382   6.851   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.047   6.729   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -11.344   5.899   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.907   3.653   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -11.274   4.361   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.155   9.219   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.452   8.389   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.561  10.879   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.928  11.588   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.843   2.479   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   23                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   46                                                  
CONECT   13   12   14   33                                                  
CONECT   14   13   15   30                                                  
CONECT   15   14   16   27                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16    9   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    8   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22    7   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
CONECT   27   15   28                                                       
CONECT   28   27   29   44                                                  
CONECT   29   28   30   42                                                  
CONECT   30   29   14   31                                                  
CONECT   31   30   32   37                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   13                                                       
CONECT   34   32   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36   31                                                       
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   35   41                                                       
CONECT   41   40                                                            
CONECT   42   29   43                                                       
CONECT   43   42                                                            
CONECT   44   28   45                                                       
CONECT   45   44                                                            
CONECT   46   12                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  110    0
END

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3D PDB for NP0069252 (Phoenicanthusine)
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SMILES for NP0069252 (Phoenicanthusine)
COC1=CC2=C3C(=CC4=CC(OC)=C(OC)C=C4C3=C1OC)N(C)[C@@H]1[C@H]2N2CCC3=C4C2=C1C1=CC=CC=C1C4=C1OCOC1=C3
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INCHI for NP0069252 (Phoenicanthusine)
InChI=1S/C38H32N2O6/c1-39-24-12-19-14-25(41-2)26(42-3)15-22(19)32-30(24)23(16-27(43-4)37(32)44-5)34-36(39)33-21-9-7-6-8-20(21)31-29-18(10-11-40(34)35(29)33)13-28-38(31)46-17-45-28/h6-9,12-16,34,36H,10-11,17H2,1-5H3/t34-,36-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC38H32N2O6
Average Mass612.6820 Da
Monoisotopic Mass612.22604 Da
IUPAC Name(2S,17S)-8,9,13,14-tetramethoxy-3-methyl-24,26-dioxa-3,18-diazadecacyclo[19.13.2.1^{4,12}.0^{2,17}.0^{6,11}.0^{18,35}.0^{23,27}.0^{28,36}.0^{29,34}.0^{16,37}]heptatriaconta-1(35),4,6,8,10,12,14,16(37),21(36),22,27,29,31,33-tetradecaene
Traditional Name(2S,17S)-8,9,13,14-tetramethoxy-3-methyl-24,26-dioxa-3,18-diazadecacyclo[19.13.2.1^{4,12}.0^{2,17}.0^{6,11}.0^{18,35}.0^{23,27}.0^{28,36}.0^{29,34}.0^{16,37}]heptatriaconta-1(35),4,6,8,10,12,14,16(37),21(36),22,27,29,31,33-tetradecaene
CAS Registry NumberNot Available
SMILES
COC1=CC2=C3C(=CC4=CC(OC)=C(OC)C=C4C3=C1OC)N(C)[C@@H]1[C@H]2N2CCC3=C4C2=C1C1=CC=CC=C1C4=C1OCOC1=C3
InChI Identifier
InChI=1S/C38H32N2O6/c1-39-24-12-19-14-25(41-2)26(42-3)15-22(19)32-30(24)23(16-27(43-4)37(32)44-5)34-36(39)33-21-9-7-6-8-20(21)31-29-18(10-11-40(34)35(29)33)13-28-38(31)46-17-45-28/h6-9,12-16,34,36H,10-11,17H2,1-5H3/t34-,36-/m0/s1
InChI KeyMEVPVZCCMPLQMI-GIWKVKTRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Phoenicanthus obliquaPlant
Phoenicanthus obliquusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.
KingdomOrganic compounds  
Super ClassAlkaloids and derivatives  
ClassAporphines  
Sub ClassNot Available
Direct ParentAporphines  
Alternative Parents
Substituents
  • Aporphine
    • 

  • Benzoquinoline
    • 

  • Phenanthrene
    • 

  • Aminoquinoline
    • 

  • Naphthalene
    • 

  • Quinoline
    • 

  • Benzodioxole
    • 

  • Indole or derivatives
    • 

  • Dialkylarylamine
    • 

  • Tertiary aliphatic/aromatic amine
    • 

  • Anisole
    • 

  • Aralkylamine
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Tertiary amine
    • 

  • Organoheterocyclic compound
    • 

  • Azacycle
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Ether
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Amine
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.22ALOGPS
logP6.6ChemAxon
logS-5.3ALOGPS
pKa (Strongest Basic)2.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.86 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity176.18 m³·mol⁻¹ChemAxon
Polarizability68.15 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00027469  
Chemspider ID9040301  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10865014  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Wijeratne EM, Don Lankananda B, Tezuka Y, Nagaoka T, Gunatilaka AA: Dimeric aporphine alkaloids of Phoenicanthus obliqua from Sri Lanka. J Nat Prod. 2001 Nov;64(11):1465-7. doi: 10.1021/np0102399. [PubMed:11720536  ]