NP-MRD: Showing NP-Card for (2r,4s,5s,6s)-4-methyl-3-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),17,20(27),21(26),22,24-decaene-5,6,18-triol (NP0165749)

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Record Information

Version

2.0

Created at

2022-09-03 00:58:03 UTC

Updated at

2022-09-03 00:58:03 UTC

NP-MRD ID

NP0165749

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,4s,5s,6s)-4-methyl-3-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),17,20(27),21(26),22,24-decaene-5,6,18-triol

Description

CHEMBL4760895 belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole. Based on a literature review very few articles have been published on CHEMBL4760895.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032202582D          

 33 40  0  0  1  0            999 V2000
    2.6175   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -0.3281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4346    0.0843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340    1.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7829    1.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    1.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2158    1.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    0.1848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2509   -0.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426    1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    2.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851    3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560    3.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    3.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    4.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    4.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328    3.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563    3.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283    2.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048    2.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857    1.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639    2.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    4.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    5.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    5.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    4.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 11 16  2  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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 28  2  0  0  0  0
 28 29  1  0  0  0  0
 17 29  2  0  0  0  0
 10 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 18 33  1  0  0  0  0
M  END

     RDKit          3D

 54 61  0  0  0  0  0  0  0  0999 V2000
   -4.0472   -2.3060   -0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8648   -1.7924   -1.2856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6761   -2.3862   -0.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -2.0461    0.3170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0009   -0.9748    1.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3607    0.2038    0.1702 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4524    0.8428    0.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965   -0.2895   -1.2081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6342    0.0280   -2.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    1.1066    0.1034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707    2.4475    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258    3.3344   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792    4.6931   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    5.1690   -0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    4.2997   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242    2.9509   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623    1.8841    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    1.8011    0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682    0.5662    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852   -0.5699    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   -1.9150    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -2.6435    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5111   -4.0225    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199   -4.7129    0.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654   -3.9489    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821   -2.5770    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937   -1.6728    0.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7069   -0.4605    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0804    0.7562    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3006    0.7954    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3614   -0.0853    0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240    2.0891   -0.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056    2.8252   -0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8637   -1.3989    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -0.5791    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5799    0.2458   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    0.9479   -1.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476    2.9872   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064    5.4173   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928    6.2410   -0.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    4.6403   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5354   -2.1996    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364   -4.6090    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -5.7914    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2056   -4.4741    0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465   -0.2060    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572    3.3635   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2626    3.5590    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
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 30 19  1  0
 27  4  1  0
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 18 17  2  0
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 22 48  1  0
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 24 50  1  0
 25 51  1  0
 33 53  1  0
 33 54  1  0
 31 52  1  0
M  END


  Mrv1652309032202582D          

 33 40  0  0  1  0            999 V2000
    2.6175   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -0.3281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4346    0.0843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340    1.0056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7829    1.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    1.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2158    1.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    0.1848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2509   -0.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.9774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3426    1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    2.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2851    3.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560    3.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    3.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    4.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    4.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056    3.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328    3.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563    3.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283    2.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048    2.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857    1.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639    2.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    4.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    5.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270    5.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    4.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 28  2  0  0  0  0
 28 29  1  0  0  0  0
 17 29  2  0  0  0  0
 10 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0165749

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H]2C[C@](O)([C@H]1O)N1C3=C(C=CC=C3)C3=C1C1=C(C4=CC=CC=C4N21)C1=C3CN=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H21N3O4/c1-12-24(30)26(32)10-18(33-12)28-16-8-4-2-6-13(16)20-21-15(11-27-25(21)31)19-14-7-3-5-9-17(14)29(26)23(19)22(20)28/h2-9,12,18,24,30,32H,10-11H2,1H3,(H,27,31)/t12-,18+,24-,26-/m0/s1

> <INCHI_KEY>
ZMLLDRWWCOURCP-NFDJEIBPSA-N

> <FORMULA>
C26H21N3O4

> <MOLECULAR_WEIGHT>
439.471

> <EXACT_MASS>
439.153206168

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
46.70828634828005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S,5S,6S)-4-methyl-3-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,17,19,21,23,25,27-decaene-5,6,18-triol

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
4.295496979333333

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.756086521267742

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.833827030721962

> <JCHEM_PKA_STRONGEST_BASIC>
4.024815559836899

> <JCHEM_POLAR_SURFACE_AREA>
92.14000000000001

> <JCHEM_REFRACTIVITY>
121.54489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5S,6S)-4-methyl-3-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,17,19,21,23,25,27-decaene-5,6,18-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       4.886  -2.148   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.999  -0.612   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.411   0.157   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.597   1.877   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.195   2.043   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.807   2.016   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.269   1.921   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.729   0.345   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.335  -0.310   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       3.518   3.691   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.023   4.273   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.639   3.596   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.638   4.456   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.532   5.993   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.851   6.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.129   5.809   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.674   6.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.514   7.576   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.054   7.581   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.917   6.204   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.461   5.783   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.723   6.667   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.118   6.016   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.253   4.482   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.991   3.599   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.596   4.249   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       7.067   3.562   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       6.093   4.876   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.516   4.950   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.526   9.047   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.989   9.527   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       5.277   9.948   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       4.034   9.039   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8   10                                             
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8                                                            
CONECT   10    6   11   29                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18   29                                                  
CONECT   18   17   19   33                                                  
CONECT   19   18   20   30                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26    4   28                                                  
CONECT   28   27   20   29                                                  
CONECT   29   28   17   10                                                  
CONECT   30   19   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   18                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₁N₃O₄

Average Mass

439.4710 Da

Monoisotopic Mass

439.15321 Da

IUPAC Name

(2R,4S,5S,6S)-4-methyl-3-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,17,19,21,23,25,27-decaene-5,6,18-triol

Traditional Name

(2R,4S,5S,6S)-4-methyl-3-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14,17,19,21,23,25,27-decaene-5,6,18-triol

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H]2C[C@](O)([C@H]1O)N1C3=C(C=CC=C3)C3=C1C1=C(C4=CC=CC=C4N21)C1=C3CN=C1O

InChI Identifier

InChI=1S/C26H21N3O4/c1-12-24(30)26(32)10-18(33-12)28-16-8-4-2-6-13(16)20-21-15(11-27-25(21)31)19-14-7-3-5-9-17(14)29(26)23(19)22(20)28/h2-9,12,18,24,30,32H,10-11H2,1H3,(H,27,31)/t12-,18+,24-,26-/m0/s1

InChI Key

ZMLLDRWWCOURCP-NFDJEIBPSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Indolocarbazoles

Alternative Parents

Substituents

Indolocarbazole
Pyrrolo[2,3-a]carbazole
Pyrroloindole
Isoindole or derivatives
Isoindole
Indole
Para-diazepine
Benzenoid
Oxane
Heteroaromatic compound
Cyclic carboximidic acid
Pyrrole
Secondary alcohol
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.01	ALOGPS
logP	4.3	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.83	ChemAxon
pKa (Strongest Basic)	4.02	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.14 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	121.54 m³·mol⁻¹	ChemAxon
Polarizability	46.71 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64808853

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590246

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,4s,5s,6s)-4-methyl-3-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),17,20(27),21(26),22,24-decaene-5,6,18-triol (NP0165749)

MOL for NP0165749 ((2r,4s,5s,6s)-4-methyl-3-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),17,20(27),21(26),22,24-decaene-5,6,18-triol)

3D MOL for NP0165749 ((2r,4s,5s,6s)-4-methyl-3-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),17,20(27),21(26),22,24-decaene-5,6,18-triol)

3D SDF for NP0165749 ((2r,4s,5s,6s)-4-methyl-3-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),17,20(27),21(26),22,24-decaene-5,6,18-triol)

3D-SDF for NP0165749 ((2r,4s,5s,6s)-4-methyl-3-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),17,20(27),21(26),22,24-decaene-5,6,18-triol)

PDB for NP0165749 ((2r,4s,5s,6s)-4-methyl-3-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),17,20(27),21(26),22,24-decaene-5,6,18-triol)

3D PDB for NP0165749 ((2r,4s,5s,6s)-4-methyl-3-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),17,20(27),21(26),22,24-decaene-5,6,18-triol)

SMILES for NP0165749 ((2r,4s,5s,6s)-4-methyl-3-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),17,20(27),21(26),22,24-decaene-5,6,18-triol)

INCHI for NP0165749 ((2r,4s,5s,6s)-4-methyl-3-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),17,20(27),21(26),22,24-decaene-5,6,18-triol)

Structure for NP0165749 ((2r,4s,5s,6s)-4-methyl-3-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),17,20(27),21(26),22,24-decaene-5,6,18-triol)

3D Structure for NP0165749 ((2r,4s,5s,6s)-4-methyl-3-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),17,20(27),21(26),22,24-decaene-5,6,18-triol)