NP-MRD: Showing NP-Card for (+)-Panganensine S (NP0070280)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-28 15:35:09 UTC

Updated at

2022-04-28 15:35:10 UTC

NP-MRD ID

NP0070280

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Panganensine S

Description

[(1S,9S,10R,11R,17S)-12-[(E)-2-[(4S,12S,13R,16S,17S,18S,20S,21S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.0⁴,¹².0⁴,²⁰.0⁵,¹⁰.0¹³,¹⁸]Henicosa-5,7,9-trien-21-yl]ethenyl]-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]Octadeca-2,4,6,12-tetraen-10-yl]methanol belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. (+)-Panganensine S is found in Strychnos panganensis. Based on a literature review very few articles have been published on [(1S,9S,10R,11R,17S)-12-[(E)-2-[(4S,12S,13R,16S,17S,18S,20S,21S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.0⁴,¹².0⁴,²⁰.0⁵,¹⁰.0¹³,¹⁸]Henicosa-5,7,9-trien-21-yl]ethenyl]-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]Octadeca-2,4,6,12-tetraen-10-yl]methanol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304282217352D          

 44 54  0  0  1  0            999 V2000
   -1.1274    1.4467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6267    2.2071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3032    2.9843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4980    2.9234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1802    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255    1.6741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4333    1.7482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    0.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    2.6698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1508    3.3581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2241    4.1816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0582    4.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    3.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    4.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788    2.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479    3.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    3.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    4.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652    4.8140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    4.1126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9315    3.8852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8475    3.0061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0330    2.5990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2403    3.0488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6368    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863    1.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6237    2.6640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2007    3.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7903    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050    4.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300    4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4403    3.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0257    3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620    4.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016    5.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347    2.0755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918    1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6791    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577   -0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033   -0.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704    0.7838    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  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  6  0  0  0
  1  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
  1  9  1  6  0  0  0
  7 10  1  0  0  0  0
 11 10  1  6  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  6  0  0  0
 12 15  1  1  0  0  0
 10 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  1  0  0  0
 21 26  1  6  0  0  0
 24 27  1  6  0  0  0
 27 28  1  0  0  0  0
 23 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 22 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 20 37  1  0  0  0  0
  2 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
  1 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
M  END


  Mrv1652304282217352D          

 44 54  0  0  1  0            999 V2000
   -1.1274    1.4467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6267    2.2071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3032    2.9843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4980    2.9234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1802    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255    1.6741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4333    1.7482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5627    0.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7688    2.6698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1508    3.3581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2241    4.1816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0582    4.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    3.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055    4.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788    2.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479    3.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    3.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    4.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7652    4.8140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    4.1126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9315    3.8852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8475    3.0061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0330    2.5990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2403    3.0488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6368    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0113    1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863    1.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6237    2.6640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2007    3.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7903    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050    4.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0300    4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4403    3.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0257    3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1620    4.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016    5.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347    2.0755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918    1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6791    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577   -0.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1033   -0.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704    0.7838    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  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  6  0  0  0
  1  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
  1  9  1  6  0  0  0
  7 10  1  0  0  0  0
 11 10  1  6  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  6  0  0  0
 12 15  1  1  0  0  0
 10 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  1  0  0  0
 21 26  1  6  0  0  0
 24 27  1  6  0  0  0
 27 28  1  0  0  0  0
 23 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 22 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 20 37  1  0  0  0  0
  2 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
  1 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070280

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1OC[C@H]2[C@@H]3NC4=C(C=CC=C4)[C@@]33CCN4[C@H]3C[C@@H]2[C@H]1[C@@H]4\C=C\C1=CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H](CO)[C@@H]3NC1=C4C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H44N4O2/c1-21-34-24-17-33-38(28-7-3-5-9-30(28)40-36(38)26(24)20-44-21)13-15-42(33)31(34)11-10-22-18-41-14-12-37-27-6-2-4-8-29(27)39-35(37)25(19-43)23(22)16-32(37)41/h2-11,18,21,23-26,31-36,39-40,43H,12-17,19-20H2,1H3/b11-10+/t21-,23-,24-,25+,26+,31-,32-,33-,34-,35-,36-,37+,38+/m0/s1

> <INCHI_KEY>
FMNWIRPKXNZZBL-AWBFDZBRSA-N

> <FORMULA>
C38H44N4O2

> <MOLECULAR_WEIGHT>
588.796

> <EXACT_MASS>
588.346426673

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
84.1887081342355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,9S,10R,11R,17S)-12-[(E)-2-[(4S,12S,13R,16S,17S,18S,20S,21S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.0^{4,12}.0^{4,20}.0^{5,10}.0^{13,18}]henicosa-5(10),6,8-trien-21-yl]ethenyl]-8,14-diazapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2(7),3,5,12-tetraen-10-yl]methanol

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
2.5013905903333336

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
19.748341066556605

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.400552873244315

> <JCHEM_PKA_STRONGEST_BASIC>
10.528688560767094

> <JCHEM_POLAR_SURFACE_AREA>
60.0

> <JCHEM_REFRACTIVITY>
176.6912999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,9S,10R,11R,17S)-12-[(E)-2-[(4S,12S,13R,16S,17S,18S,20S,21S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.0^{4,12}.0^{4,20}.0^{5,10}.0^{13,18}]henicosa-5(10),6,8-trien-21-yl]ethenyl]-8,14-diazapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2(7),3,5,12-tetraen-10-yl]methanol

> <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      -2.105   2.701   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.037   4.120   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.433   5.571   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.930   5.457   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.336   3.996   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.794   3.125   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.809   3.263   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.560   1.657   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.050   1.382   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.435   4.984   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.282   6.268   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.418   7.806   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.975   8.204   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.990   7.036   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.570   8.986   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.947   5.276   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.449   6.732   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.961   7.025   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.452   8.602   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       7.028   8.986   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       7.752   7.677   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.205   7.252   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.049   5.611   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.528   4.852   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.049   5.691   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.789   6.541   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.488   3.312   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.134   2.577   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      10.498   4.973   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      11.575   6.089   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.809   7.425   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.583   8.756   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.123   8.752   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.889   7.416   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.115   6.084   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.636   8.853   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.403   9.840   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -4.545   3.874   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      -4.651   2.339   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.259   1.680   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.134   0.145   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.401  -0.731   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.793  -0.072   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.918   1.463   0.000  0.00  0.00           C+0
CONECT    1    2    6    9   40                                             
CONECT    2    1    3   38                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    1                                                       
CONECT   10    7   11   16                                                  
CONECT   11   10    4   12                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    3                                                       
CONECT   15   12                                                            
CONECT   16   10   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   37                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   31   36                                             
CONECT   23   22   24   29                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   18   26                                                  
CONECT   26   25   21                                                       
CONECT   27   24   28                                                       
CONECT   28   27                                                            
CONECT   29   23   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   22   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   22   37                                                       
CONECT   37   36   20                                                       
CONECT   38    2   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39    1   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₄N₄O₂

Average Mass

588.7960 Da

Monoisotopic Mass

588.34643 Da

IUPAC Name

[(1S,9S,10R,11R,17S)-12-[(E)-2-[(4S,12S,13R,16S,17S,18S,20S,21S)-16-methyl-15-oxa-1,11-diazahexacyclo[15.3.1.0^{4,12}.0^{4,20}.0^{5,10}.0^{13,18}]henicosa-5(10),6,8-trien-21-yl]ethenyl]-8,14-diazapentacyclo[9.5.2.0^{1,9}.0^{2,7}.0^{14,17}]octadeca-2(7),3,5,12-tetraen-10-yl]methanol

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1OC[C@H]2[C@@H]3NC4=C(C=CC=C4)[C@@]33CCN4[C@H]3C[C@@H]2[C@H]1[C@@H]4\C=C\C1=CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H](CO)[C@@H]3NC1=C4C=CC=C1

InChI Identifier

InChI=1S/C38H44N4O2/c1-21-34-24-17-33-38(28-7-3-5-9-30(28)40-36(38)26(24)20-44-21)13-15-42(33)31(34)11-10-22-18-41-14-12-37-27-6-2-4-8-29(27)39-35(37)25(19-43)23(22)16-32(37)41/h2-11,18,21,23-26,31-36,39-40,43H,12-17,19-20H2,1H3/b11-10+/t21-,23-,24-,25+,26+,31-,32-,33-,34-,35-,36-,37+,38+/m0/s1

InChI Key

FMNWIRPKXNZZBL-AWBFDZBRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Strychnos panganensis	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Strychnos alkaloids

Sub Class

Not Available

Direct Parent

Strychnos alkaloids

Alternative Parents

Substituents

Strychnan skeleton
Yohimbine alkaloid
Yohimban skeleton
Akuammicine-skeleton
Stemmadenine-skeleton
Carbazole
Indolizidine
Dihydroindole
Indole or derivatives
Aralkylamine
Tetrahydropyridine
Secondary aliphatic/aromatic amine
Benzenoid
N-alkylpyrrolidine
Piperidine
Oxane
Pyrrolidine
1,3-aminoalcohol
Tertiary aliphatic amine
Tertiary amine
Allylamine
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Ether
Enamine
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
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	3.97	ALOGPS
logP	2.5	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	15.4	ChemAxon
pKa (Strongest Basic)	10.53	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	176.69 m³·mol⁻¹	ChemAxon
Polarizability	84.19 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

162913727

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Panganensine S (NP0070280)

MOL for NP0070280 ((+)-Panganensine S)

3D MOL for NP0070280 ((+)-Panganensine S)

3D SDF for NP0070280 ((+)-Panganensine S)

3D-SDF for NP0070280 ((+)-Panganensine S)

PDB for NP0070280 ((+)-Panganensine S)

3D PDB for NP0070280 ((+)-Panganensine S)

SMILES for NP0070280 ((+)-Panganensine S)

INCHI for NP0070280 ((+)-Panganensine S)

Structure for NP0070280 ((+)-Panganensine S)

3D Structure for NP0070280 ((+)-Panganensine S)