NP-MRD: Showing NP-Card for (5z)-25-{1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl}-23-[(8z)-27-{9h-pyrido[3,4-b]indol-1-yl}-25-oxa-3,16-diazapentacyclo[11.11.3.1¹²,¹⁶.0¹,²⁶.0²,¹²]octacosa-8,14-dien-14-yl]-11,22-diazatetracyclo[11.11.2.1²,²².0²,¹²]heptacos-5-ene-13,26-diol (NP0193558)

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Record Information

Version

2.0

Created at

2022-09-04 11:02:15 UTC

Updated at

2022-09-04 11:02:15 UTC

NP-MRD ID

NP0193558

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5z)-25-{1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl}-23-[(8z)-27-{9h-pyrido[3,4-b]indol-1-yl}-25-oxa-3,16-diazapentacyclo[11.11.3.1¹²,¹⁶.0¹,²⁶.0²,¹²]octacosa-8,14-dien-14-yl]-11,22-diazatetracyclo[11.11.2.1²,²².0²,¹²]heptacos-5-ene-13,26-diol

Description

25-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-23-[(8Z)-27-{9H-pyrido[3,4-b]indol-1-yl}-25-oxa-3,16-diazapentacyclo[11.11.3.1¹²,¹⁶.0¹,²⁶.0²,¹²]Octacosa-8,14-dien-14-yl]-11,22-diazatetracyclo[11.11.2.1²,²².0²,¹²]Heptacos-5-ene-13,26-diol belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. (5z)-25-{1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl}-23-[(8z)-27-{9h-pyrido[3,4-b]indol-1-yl}-25-oxa-3,16-diazapentacyclo[11.11.3.1¹²,¹⁶.0¹,²⁶.0²,¹²]octacosa-8,14-dien-14-yl]-11,22-diazatetracyclo[11.11.2.1²,²².0²,¹²]heptacos-5-ene-13,26-diol is found in Haliclona. Based on a literature review very few articles have been published on 25-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-23-[(8Z)-27-{9H-pyrido[3,4-b]indol-1-yl}-25-oxa-3,16-diazapentacyclo[11.11.3.1¹²,¹⁶.0¹,²⁶.0²,¹²]Octacosa-8,14-dien-14-yl]-11,22-diazatetracyclo[11.11.2.1²,²².0²,¹²]Heptacos-5-ene-13,26-diol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309042213022D          

 83 97  0  0  0  0            999 V2000
   -1.3242    4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7960    2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    1.4342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544    0.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902    1.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    2.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318    2.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590    3.4276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042213022D          

 83 97  0  0  0  0            999 V2000
   -1.3242    4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863    3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7960    2.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    1.4342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544    0.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902    1.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1350    2.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318    2.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590    3.4276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7517   -3.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5482   -3.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -3.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614   -3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   -1.9252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    1.7430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    1.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7921    2.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1048    3.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763    4.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8561    5.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    5.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910    4.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    3.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    4.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405    3.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    4.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433    4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    4.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    3.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684    2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326    2.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304    2.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946    2.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5853    2.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211    2.5668    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  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 11 16  1  0  0  0  0
  3 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
 20 21  2  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  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
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 42 47  2  0  0  0  0
 39 47  1  0  0  0  0
 34 48  1  0  0  0  0
 20 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 49 59  1  0  0  0  0
 31 59  1  0  0  0  0
 49 60  1  0  0  0  0
 22 60  1  0  0  0  0
 19 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
  2 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 17 82  1  0  0  0  0
 72 82  1  0  0  0  0
 82 83  1  0  0  0  0
 61 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0193558

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(C2CC(N3CC22CC\C=C/CCCCNC2C1(O)CCCCCCCC3)C1=CN2CC34CC\C=C/CCCCNC3C3(CCCCCCCC2)OC3C(C14)C1=NC=CC2=C1NC1=C2C=CC=C1)C1NCCC2=C1NC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C72H98N8O3/c81-65-58(63-61-51(33-41-73-63)49-29-17-19-31-55(49)77-61)54-45-57(80-44-28-16-8-3-11-23-37-71(65,82)67-69(54,48-80)35-21-9-1-5-13-25-39-75-67)53-46-79-43-27-15-7-4-12-24-38-72-66(83-72)59(64-62-52(34-42-74-64)50-30-18-20-32-56(50)78-62)60(53)70(47-79)36-22-10-2-6-14-26-40-76-68(70)72/h1-2,9-10,17-20,29-32,34,42,46,54,57-60,63,65-68,73,75-78,81-82H,3-8,11-16,21-28,33,35-41,43-45,47-48H2/b9-1-,10-2-

> <INCHI_KEY>
VNAJRTDTMFJDTP-LNUNWCPQSA-N

> <FORMULA>
C72H98N8O3

> <MOLECULAR_WEIGHT>
1123.629

> <EXACT_MASS>
1122.776189048

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
181

> <JCHEM_AVERAGE_POLARIZABILITY>
132.2170153752252

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-25-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-23-[(8Z)-27-{9H-pyrido[3,4-b]indol-1-yl}-25-oxa-3,16-diazapentacyclo[11.11.3.1^{12,16}.0^{1,26}.0^{2,12}]octacosa-8,14-dien-14-yl]-11,22-diazatetracyclo[11.11.2.1^{2,22}.0^{2,12}]heptacos-5-ene-13,26-diol

> <JCHEM_LOGP>
11.110413472000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
15

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
13.629127083586155

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.021992689593198

> <JCHEM_PKA_STRONGEST_BASIC>
10.83868452578518

> <JCHEM_POLAR_SURFACE_AREA>
140.03

> <JCHEM_REFRACTIVITY>
336.7783999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-25-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-23-[(8Z)-27-{9H-pyrido[3,4-b]indol-1-yl}-25-oxa-3,16-diazapentacyclo[11.11.3.1^{12,16}.0^{1,26}.0^{2,12}]octacosa-8,14-dien-14-yl]-11,22-diazatetracyclo[11.11.2.1^{2,22}.0^{2,12}]heptacos-5-ene-13,26-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0      -2.472   8.197   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.654   6.881   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.899   5.056   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.352   4.072   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -3.105   2.677   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -4.395   1.836   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.768   2.532   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.852   4.070   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.726   4.768   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -4.964   6.398   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -6.502   6.476   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.473   7.671   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.994   7.427   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.543   5.988   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.571   4.793   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.051   5.037   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.525   4.360   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.114   3.109   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.260   2.412   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.343   0.875   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.053   0.033   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.137  -1.504   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.448  -0.094   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.345   1.443   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.459   2.756   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.782   3.544   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.320   3.628   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.720   2.987   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.663   1.769   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.931   0.253   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.464  -1.215   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.754  -0.374   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.380   0.323   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.007   1.019   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.923   2.557   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       2.283   3.889   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       2.036   5.283   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.756   5.633   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.986   5.100   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.213   3.398   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       6.701   3.003   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       7.538   4.296   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.058   4.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.607   5.979   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.636   7.173   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.115   6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.566   5.491   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.717   0.178   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.800  -1.360   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.183  -2.488   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.529  -3.886   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.562  -5.085   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.403  -6.375   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.890  -5.973   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.425  -6.669   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.715  -5.828   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.631  -4.290   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0       4.258  -3.594   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0       4.174  -2.056   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.691  -2.043   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0       2.550   3.254   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0       4.033   3.615   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.212   4.606   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.796   6.031   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       5.650   7.564   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.809   8.854   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       3.465   9.605   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       1.925   9.646   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       0.543   8.966   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -0.078   7.394   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -1.285   8.350   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       1.009   7.026   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0      -0.460   7.852   0.000  0.00  0.00           N+0
HETATM   74  C   UNK     0      -1.014   9.289   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -2.552   9.205   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -2.948   7.717   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -4.318   6.736   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -4.234   5.198   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -2.861   4.502   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -1.550   5.582   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -0.177   4.885   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       1.093   5.488   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0       2.466   4.791   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   70                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    8   11                                                  
CONECT   17    3   18   82                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   61                                                  
CONECT   20   19   21   48                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   60                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   59                                             
CONECT   32   31   33                                                       
CONECT   33   32   31   34                                                  
CONECT   34   33   35   48                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   47                                                  
CONECT   40   39   35   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42   39                                                  
CONECT   48   34   20   49                                                  
CONECT   49   48   50   59   60                                             
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   49   31                                                  
CONECT   60   49   22                                                       
CONECT   61   19   62   83                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69    2   71   72                                             
CONECT   71   70                                                            
CONECT   72   70   73   82                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   17   72   83                                             
CONECT   83   82   61                                                       
MASTER        0    0    0    0    0    0    0    0   83    0  194    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₂H₉₈N₈O₃

Average Mass

1123.6290 Da

Monoisotopic Mass

1122.77619 Da

IUPAC Name

(5Z)-25-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}-23-[(8Z)-27-{9H-pyrido[3,4-b]indol-1-yl}-25-oxa-3,16-diazapentacyclo[11.11.3.1^{12,16}.0^{1,26}.0^{2,12}]octacosa-8,14-dien-14-yl]-11,22-diazatetracyclo[11.11.2.1^{2,22}.0^{2,12}]heptacos-5-ene-13,26-diol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1C(C2CC(N3CC22CC\C=C/CCCCNC2C1(O)CCCCCCCC3)C1=CN2CC34CC\C=C/CCCCNC3C3(CCCCCCCC2)OC3C(C14)C1=NC=CC2=C1NC1=C2C=CC=C1)C1NCCC2=C1NC1=CC=CC=C21

InChI Identifier

InChI=1S/C72H98N8O3/c81-65-58(63-61-51(33-41-73-63)49-29-17-19-31-55(49)77-61)54-45-57(80-44-28-16-8-3-11-23-37-71(65,82)67-69(54,48-80)35-21-9-1-5-13-25-39-75-67)53-46-79-43-27-15-7-4-12-24-38-72-66(83-72)59(64-62-52(34-42-74-64)50-30-18-20-32-56(50)78-62)60(53)70(47-79)36-22-10-2-6-14-26-40-76-68(70)72/h1-2,9-10,17-20,29-32,34,42,46,54,57-60,63,65-68,73,75-78,81-82H,3-8,11-16,21-28,33,35-41,43-45,47-48H2/b9-1-,10-2-

InChI Key

VNAJRTDTMFJDTP-LNUNWCPQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Haliclona	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Harmala alkaloids

Sub Class

Not Available

Direct Parent

Harmala alkaloids

Alternative Parents

Substituents

Harman
Pyridoindole
Beta-carboline
3-alkylindole
Indole
Indole or derivatives
Tetrahydropyridine
Aralkylamine
Oxepane
Pyridine
Piperidine
Benzenoid
Pyrrole
Cyclic alcohol
Tertiary alcohol
Heteroaromatic compound
1,2-diol
1,2-aminoalcohol
Tertiary amine
Secondary alcohol
Tertiary aliphatic amine
Allylamine
Dialkyl ether
Secondary aliphatic amine
Enamine
Oxirane
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	11.11	ChemAxon
pKa (Strongest Acidic)	13.02	ChemAxon
pKa (Strongest Basic)	10.84	ChemAxon
Physiological Charge	5	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	140.03 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	336.78 m³·mol⁻¹	ChemAxon
Polarizability	132.22 Å³	ChemAxon
Number of Rings	15	ChemAxon
Bioavailability	No	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

152771972

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5z)-25-{1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl}-23-[(8z)-27-{9h-pyrido[3,4-b]indol-1-yl}-25-oxa-3,16-diazapentacyclo[11.11.3.1¹²,¹⁶.0¹,²⁶.0²,¹²]octacosa-8,14-dien-14-yl]-11,22-diazatetracyclo[11.11.2.1²,²².0²,¹²]heptacos-5-ene-13,26-diol (NP0193558)

MOL for NP0193558 ((5z)-25-{1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl}-23-[(8z)-27-{9h-pyrido[3,4-b]indol-1-yl}-25-oxa-3,16-diazapentacyclo[11.11.3.1¹²,¹⁶.0¹,²⁶.0²,¹²]octacosa-8,14-dien-14-yl]-11,22-diazatetracyclo[11.11.2.1²,²².0²,¹²]heptacos-5-ene-13,26-diol)

3D MOL for NP0193558 ((5z)-25-{1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl}-23-[(8z)-27-{9h-pyrido[3,4-b]indol-1-yl}-25-oxa-3,16-diazapentacyclo[11.11.3.1¹²,¹⁶.0¹,²⁶.0²,¹²]octacosa-8,14-dien-14-yl]-11,22-diazatetracyclo[11.11.2.1²,²².0²,¹²]heptacos-5-ene-13,26-diol)

3D SDF for NP0193558 ((5z)-25-{1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl}-23-[(8z)-27-{9h-pyrido[3,4-b]indol-1-yl}-25-oxa-3,16-diazapentacyclo[11.11.3.1¹²,¹⁶.0¹,²⁶.0²,¹²]octacosa-8,14-dien-14-yl]-11,22-diazatetracyclo[11.11.2.1²,²².0²,¹²]heptacos-5-ene-13,26-diol)

3D-SDF for NP0193558 ((5z)-25-{1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl}-23-[(8z)-27-{9h-pyrido[3,4-b]indol-1-yl}-25-oxa-3,16-diazapentacyclo[11.11.3.1¹²,¹⁶.0¹,²⁶.0²,¹²]octacosa-8,14-dien-14-yl]-11,22-diazatetracyclo[11.11.2.1²,²².0²,¹²]heptacos-5-ene-13,26-diol)

PDB for NP0193558 ((5z)-25-{1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl}-23-[(8z)-27-{9h-pyrido[3,4-b]indol-1-yl}-25-oxa-3,16-diazapentacyclo[11.11.3.1¹²,¹⁶.0¹,²⁶.0²,¹²]octacosa-8,14-dien-14-yl]-11,22-diazatetracyclo[11.11.2.1²,²².0²,¹²]heptacos-5-ene-13,26-diol)

3D PDB for NP0193558 ((5z)-25-{1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl}-23-[(8z)-27-{9h-pyrido[3,4-b]indol-1-yl}-25-oxa-3,16-diazapentacyclo[11.11.3.1¹²,¹⁶.0¹,²⁶.0²,¹²]octacosa-8,14-dien-14-yl]-11,22-diazatetracyclo[11.11.2.1²,²².0²,¹²]heptacos-5-ene-13,26-diol)

SMILES for NP0193558 ((5z)-25-{1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl}-23-[(8z)-27-{9h-pyrido[3,4-b]indol-1-yl}-25-oxa-3,16-diazapentacyclo[11.11.3.1¹²,¹⁶.0¹,²⁶.0²,¹²]octacosa-8,14-dien-14-yl]-11,22-diazatetracyclo[11.11.2.1²,²².0²,¹²]heptacos-5-ene-13,26-diol)

INCHI for NP0193558 ((5z)-25-{1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl}-23-[(8z)-27-{9h-pyrido[3,4-b]indol-1-yl}-25-oxa-3,16-diazapentacyclo[11.11.3.1¹²,¹⁶.0¹,²⁶.0²,¹²]octacosa-8,14-dien-14-yl]-11,22-diazatetracyclo[11.11.2.1²,²².0²,¹²]heptacos-5-ene-13,26-diol)

Structure for NP0193558 ((5z)-25-{1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl}-23-[(8z)-27-{9h-pyrido[3,4-b]indol-1-yl}-25-oxa-3,16-diazapentacyclo[11.11.3.1¹²,¹⁶.0¹,²⁶.0²,¹²]octacosa-8,14-dien-14-yl]-11,22-diazatetracyclo[11.11.2.1²,²².0²,¹²]heptacos-5-ene-13,26-diol)

3D Structure for NP0193558 ((5z)-25-{1h,2h,3h,4h,9h-pyrido[3,4-b]indol-1-yl}-23-[(8z)-27-{9h-pyrido[3,4-b]indol-1-yl}-25-oxa-3,16-diazapentacyclo[11.11.3.1¹²,¹⁶.0¹,²⁶.0²,¹²]octacosa-8,14-dien-14-yl]-11,22-diazatetracyclo[11.11.2.1²,²².0²,¹²]heptacos-5-ene-13,26-diol)