NP-MRD: Showing NP-Card for 1-[7-({16-hydroxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8-tetraen-17-yl}methyl)-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl]ethanone (NP0292773)

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Record Information

Version

2.0

Created at

2022-09-10 00:27:52 UTC

Updated at

2022-09-10 00:27:52 UTC

NP-MRD ID

NP0292773

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[7-({16-hydroxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8-tetraen-17-yl}methyl)-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl]ethanone

Description

1-[7-({16-Hydroxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]Icosa-2(10),4,6,8-tetraen-17-yl}methyl)-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]Icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethan-1-one belongs to the class of organic compounds known as macroline alkaloids. These are alkaloids with a structure that is based on the tetracyclic macroline skeleton. The macroline skeleton arises by scission of the C-21 to N-4 bond of the akuammilan skeleton, and mostly occurs in bisindole alkaloids. 1-[7-({16-hydroxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8-tetraen-17-yl}methyl)-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl]ethanone is found in Alstonia angustifolia, Alstonia macrophylla and Alstonia rostrata. 1-[7-({16-Hydroxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]Icosa-2(10),4,6,8-tetraen-17-yl}methyl)-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]Icosa-2(10),4(9),5,7,16-pentaen-17-yl]ethan-1-one is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161519372D          

 52 61  0  0  0  0            999 V2000
   -4.1523   -1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7896   -1.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9665   -2.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062   -1.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6831   -1.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203   -2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807   -2.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037   -2.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -3.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013   -4.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617   -4.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9421   -4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6831   -4.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965   -5.4636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913   -5.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664   -6.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073   -6.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878   -6.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9505   -5.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3413   -5.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9094   -6.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6084   -7.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5784   -7.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1804   -7.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -5.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5155   -4.9701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8783   -4.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504   -3.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932   -3.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035   -2.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293   -2.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -2.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912   -2.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0081   -1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005   -1.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263   -0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -0.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855   -1.8267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -1.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905   -0.8039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065    0.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -0.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    0.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922   -0.1538    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 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
 18 27  1  0  0  0  0
 22 27  1  0  0  0  0
 16 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 34 47  2  0  0  0  0
 47 48  1  0  0  0  0
  5 48  1  0  0  0  0
 48 49  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END

     RDKit          3D

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    1.8287   -0.3381    0.0144 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1846   -0.7411   -0.6010 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2247    0.3088   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509    0.1316    0.5936 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6116    0.1819   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962   -0.8962   -0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1556   -0.6953   -1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9334   -1.4504   -2.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2003   -1.0121   -2.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6518    0.1800   -2.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8561    0.9329   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5950    0.5063   -0.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6507    1.0316   -0.0270 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7102    2.2779    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8376   -1.9305   -0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543   -2.1478    0.2528 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5405   -2.0745    0.0080 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9198   -2.0739    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7403    0.3695   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2003    0.6651   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4726    0.6976   -2.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1337   -0.5173   -3.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9587   -1.1407   -3.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9455   -1.2729   -2.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5533   -1.7249   -1.1138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5688   -1.9938   -0.0107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1426   -1.6266   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8213   -1.5881   -3.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6288    0.5058   -2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2082    1.8719   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3925   -2.8862   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5954   -2.7190    2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0292773

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(CC2C3CC4N(C)C(CC5=C4N(C)C4=CC=CC=C54)C3COC2(C)O)C=C2C3=C(C4CC5C(COC=C5C(C)=O)C(C3)N4C)N(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H52N4O5/c1-22(48)30-19-51-20-31-25(30)14-38-42-29(17-35(31)44(38)3)27-12-23(40(50-7)18-37(27)47(42)6)13-33-26-15-39-41-28(24-10-8-9-11-34(24)46(41)5)16-36(45(39)4)32(26)21-52-43(33,2)49/h8-12,18-19,25-26,31-33,35-36,38-39,49H,13-17,20-21H2,1-7H3

> <INCHI_KEY>
JGXFRVOHTXTCCH-UHFFFAOYSA-N

> <FORMULA>
C43H52N4O5

> <MOLECULAR_WEIGHT>
704.912

> <EXACT_MASS>
704.39377079

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
78.281159562989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[7-({16-hydroxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8-tetraen-17-yl}methyl)-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl]ethan-1-one

> <ALOGPS_LOGP>
4.74

> <JCHEM_LOGP>
4.545243265666665

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.21776967680795

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.05722918555031

> <JCHEM_PKA_STRONGEST_BASIC>
7.421214433029536

> <JCHEM_POLAR_SURFACE_AREA>
81.33000000000001

> <JCHEM_REFRACTIVITY>
203.5693

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[7-({16-hydroxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8-tetraen-17-yl}methyl)-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -7.751  -2.257   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.074  -3.640   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.537  -3.745   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.678  -2.467   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.142  -2.572   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.465  -3.955   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.324  -5.233   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.860  -5.128   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.720  -6.406   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.042  -7.789   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.902  -9.067   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.359  -8.568   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.742  -9.245   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -6.900 -10.199   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -5.397  -9.863   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.724 -11.907   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.107 -12.584   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.564 -12.085   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.241 -10.702   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0     -10.766 -10.918   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0     -11.837  -9.812   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.031 -12.435   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.336 -13.253   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.280 -14.792   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.919 -15.513   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.614 -14.695   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.670 -13.156   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.225 -10.450   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.688 -10.555   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.829  -9.277   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.506  -7.894   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.147  -7.169   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.347  -6.362   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.940  -3.739   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.055  -4.999   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.462  -5.264   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.722  -4.379   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.904  -5.367   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.350  -4.838   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.615  -3.321   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.434  -2.333   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.988  -2.862   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.102  -1.602   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.585  -1.336   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       0.533  -3.410   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      -0.880  -2.798   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.675  -2.222   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      -2.036  -1.501   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      -2.252   0.024   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.699  -0.816   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.518   0.172   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.146  -0.287   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   48                                                  
CONECT    6    5    7   34                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   31                                                  
CONECT   11   10   12   28                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   13   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   18   22                                                  
CONECT   28   16   11   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   10   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    6   35   47                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   50                                                  
CONECT   42   41   37   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   36   46                                                  
CONECT   46   45                                                            
CONECT   47   44   34   48                                                  
CONECT   48   47    5   49                                                  
CONECT   49   48                                                            
CONECT   50   41   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₂N₄O₅

Average Mass

704.9120 Da

Monoisotopic Mass

704.39377 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(CC2C3CC4N(C)C(CC5=C4N(C)C4=CC=CC=C54)C3COC2(C)O)C=C2C3=C(C4CC5C(COC=C5C(C)=O)C(C3)N4C)N(C)C2=C1

InChI Identifier

InChI=1S/C43H52N4O5/c1-22(48)30-19-51-20-31-25(30)14-38-42-29(17-35(31)44(38)3)27-12-23(40(50-7)18-37(27)47(42)6)13-33-26-15-39-41-28(24-10-8-9-11-34(24)46(41)5)16-36(45(39)4)32(26)21-52-43(33,2)49/h8-12,18-19,25-26,31-33,35-36,38-39,49H,13-17,20-21H2,1-7H3

InChI Key

JGXFRVOHTXTCCH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alstonia angustifolia	LOTUS Database	35616633
Alstonia macrophylla	LOTUS Database	35616633
Alstonia rostrata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macroline alkaloids. These are alkaloids with a structure that is based on the tetracyclic macroline skeleton. The macroline skeleton arises by scission of the C-21 to N-4 bond of the akuammilan skeleton, and mostly occurs in bisindole alkaloids.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Macroline alkaloids

Sub Class

Not Available

Direct Parent

Macroline alkaloids

Alternative Parents

Substituents

Macroline skeleton
Beta-carboline
Pyridoindole
N-alkylindole
3-alkylindole
Indole
Indole or derivatives
Anisole
Phenol ether
Alkyl aryl ether
Aralkylamine
Benzenoid
Substituted pyrrole
Piperidine
Oxane
N-methylpyrrole
Vinylogous ester
Pyrrole
Heteroaromatic compound
Hemiacetal
Tertiary aliphatic amine
Tertiary amine
Ketone
Organoheterocyclic compound
Ether
Azacycle
Oxacycle
Organic oxide
Organic nitrogen compound
Amine
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	4.74	ALOGPS
logP	4.55	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.06	ChemAxon
pKa (Strongest Basic)	7.42	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	81.33 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	203.57 m³·mol⁻¹	ChemAxon
Polarizability	78.28 Å³	ChemAxon
Number of Rings	10	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

14191557

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0292773 (1-[7-({16-hydroxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8-tetraen-17-yl}methyl)-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl]ethanone)

3D MOL for NP0292773 (1-[7-({16-hydroxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8-tetraen-17-yl}methyl)-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl]ethanone)

3D SDF for NP0292773 (1-[7-({16-hydroxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8-tetraen-17-yl}methyl)-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl]ethanone)

3D-SDF for NP0292773 (1-[7-({16-hydroxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8-tetraen-17-yl}methyl)-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl]ethanone)

PDB for NP0292773 (1-[7-({16-hydroxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8-tetraen-17-yl}methyl)-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl]ethanone)

3D PDB for NP0292773 (1-[7-({16-hydroxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8-tetraen-17-yl}methyl)-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl]ethanone)

SMILES for NP0292773 (1-[7-({16-hydroxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8-tetraen-17-yl}methyl)-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl]ethanone)

INCHI for NP0292773 (1-[7-({16-hydroxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8-tetraen-17-yl}methyl)-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]icosa-2(10),4,6,8,16-pentaen-17-yl]ethanone)