NP-MRD: Showing NP-Card for 3-[(3r,4r,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione (NP0187532)

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Record Information

Version

2.0

Created at

2022-09-04 03:43:25 UTC

Updated at

2022-09-04 03:43:25 UTC

NP-MRD ID

NP0187532

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(3r,4r,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione

Description

102622-95-7 Belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole. 3-[(3r,4r,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione is found in Actinomadura melliaura. Based on a literature review very few articles have been published on 102622-95-7.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309042205432D          

 46 53  0  0  1  0            999 V2000
    5.5470   -8.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -7.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -7.1877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8062   -6.9328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1931   -7.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -8.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515   -8.8438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9231   -9.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100  -10.2028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4815  -11.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254   -9.9479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9123  -10.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538   -9.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669   -8.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347   -6.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478   -5.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762   -4.7668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226   -4.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689   -4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015   -4.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -3.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -3.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -3.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283   -2.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533   -2.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658   -3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6727   -3.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3402   -3.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939   -3.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801   -4.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5127   -4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590   -4.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0053   -4.7668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533   -4.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283   -4.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082   -1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928   -1.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   -1.4552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   -0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3733   -1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887   -1.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324   -5.8287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6455   -5.2767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2039   -6.6357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9885   -6.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 27 35  2  0  0  0  0
 35 36  1  0  0  0  0
 24 36  2  0  0  0  0
 17 36  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  2  0  0  0  0
 16 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  1  0  0  0
M  END


  Mrv1652309042205432D          

 46 53  0  0  1  0            999 V2000
    5.5470   -8.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -7.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -7.1877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8062   -6.9328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1931   -7.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -8.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515   -8.8438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9231   -9.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100  -10.2028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4815  -11.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254   -9.9479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9123  -10.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538   -9.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669   -8.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347   -6.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2478   -5.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762   -4.7668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226   -4.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689   -4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015   -4.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -3.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -3.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -3.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283   -2.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533   -2.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658   -3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6727   -3.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3402   -3.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0939   -3.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1801   -4.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5127   -4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590   -4.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0053   -4.7668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533   -4.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283   -4.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7082   -1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928   -1.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   -1.4552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   -0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3733   -1.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5887   -1.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324   -5.8287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6455   -5.2767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2039   -6.6357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9885   -6.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 27 35  2  0  0  0  0
 35 36  1  0  0  0  0
 24 36  2  0  0  0  0
 17 36  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  2  0  0  0  0
 16 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0187532

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO[C@H]1C[C@H](O)[C@@H](N)CO1)N1C2=C(C=CC=C2)C2=C1C1=C(C3=CC=CC=C3N1)C1=C2C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H34N4O9/c1-36-31(41)24-22-14-7-3-5-9-17(14)35-26(22)27-23(25(24)32(36)42)15-8-4-6-10-18(15)37(27)33-29(40)28(39)30(43-2)20(46-33)13-45-21-11-19(38)16(34)12-44-21/h3-10,16,19-21,28-30,33,35,38-40H,11-13,34H2,1-2H3/t16-,19-,20+,21-,28+,29+,30+,33?/m0/s1

> <INCHI_KEY>
BPQSCNQWKTWUJX-BRLSZQLLSA-N

> <FORMULA>
C33H34N4O9

> <MOLECULAR_WEIGHT>
630.654

> <EXACT_MASS>
630.232578691

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
65.99474233993232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
23-[(3R,4R,5S,6R)-6-({[(2S,4S,5S)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaene-12,14-dione

> <JCHEM_LOGP>
1.2584748333333324

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.117798929778882

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.364054094439773

> <JCHEM_PKA_STRONGEST_BASIC>
9.169434441044654

> <JCHEM_POLAR_SURFACE_AREA>
181.72999999999996

> <JCHEM_REFRACTIVITY>
162.94750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
23-[(3R,4R,5S,6R)-6-({[(2S,4S,5S)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaene-12,14-dione

> <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  C   UNK     0      10.354 -15.399   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.890 -14.923   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.570 -13.417   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.105 -12.941   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.960 -13.972   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.281 -15.478   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.136 -16.508   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.456 -18.015   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.312 -19.045   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.632 -20.552   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.847 -18.569   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.703 -19.600   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.527 -17.063   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.672 -16.033   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.785 -11.435   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.929 -10.404   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       7.609  -8.898   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       6.202  -8.272   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.795  -8.898   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.549  -7.993   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.710  -6.461   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.117  -5.835   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.363  -6.740   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.869  -6.420   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.639  -5.086   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.179  -5.086   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.949  -6.420   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.456  -6.740   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.702  -5.835   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.109  -6.461   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.270  -7.993   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.024  -8.898   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.617  -8.272   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      11.210  -8.898   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      10.179  -7.754   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.639  -7.754   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.655  -3.622   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.120  -3.146   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       9.409  -2.716   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       9.409  -1.176   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.164  -3.622   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.699  -3.146   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.394 -10.880   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.538  -9.850   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.714 -12.387   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.179 -12.862   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    7                                                       
CONECT   15    4   16                                                       
CONECT   16   15   17   43                                                  
CONECT   17   16   18   36                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   25   36                                                  
CONECT   25   24   26   41                                                  
CONECT   26   25   27   37                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   27   36                                                  
CONECT   36   35   24   17                                                  
CONECT   37   26   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   25   42                                                  
CONECT   42   41                                                            
CONECT   43   16   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    3   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₄N₄O₉

Average Mass

630.6540 Da

Monoisotopic Mass

630.23258 Da

IUPAC Name

23-[(3R,4R,5S,6R)-6-({[(2S,4S,5S)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4,6,8,11(15),17(22),18,20-nonaene-12,14-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO[C@H]1C[C@H](O)[C@@H](N)CO1)N1C2=C(C=CC=C2)C2=C1C1=C(C3=CC=CC=C3N1)C1=C2C(=O)N(C)C1=O

InChI Identifier

InChI=1S/C33H34N4O9/c1-36-31(41)24-22-14-7-3-5-9-17(14)35-26(22)27-23(25(24)32(36)42)15-8-4-6-10-18(15)37(27)33-29(40)28(39)30(43-2)20(46-33)13-45-21-11-19(38)16(34)12-44-21/h3-10,16,19-21,28-30,33,35,38-40H,11-13,34H2,1-2H3/t16-,19-,20+,21-,28+,29+,30+,33?/m0/s1

InChI Key

BPQSCNQWKTWUJX-BRLSZQLLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actinomadura melliaura sp.	LOTUS Database	35616633

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
Glycosyl compound
N-glycosyl compound
Isoindolone
N-alkylindole
Indole
Isoindole or derivatives
Isoindole
Benzenoid
Substituted pyrrole
N-methylpyrrole
Oxane
Monosaccharide
Pyrrole
Heteroaromatic compound
Secondary alcohol
1,2-aminoalcohol
Lactam
Acetal
Dialkyl ether
Ether
Oxacycle
Azacycle
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Primary amine
Organooxygen compound
Primary aliphatic amine
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	1.26	ChemAxon
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	9.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	181.73 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	162.95 m³·mol⁻¹	ChemAxon
Polarizability	65.99 Å³	ChemAxon
Number of Rings	8	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

C00024685

Chemspider ID

110611

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124140

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(3r,4r,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione (NP0187532)

MOL for NP0187532 (3-[(3r,4r,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione)

3D MOL for NP0187532 (3-[(3r,4r,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione)

3D SDF for NP0187532 (3-[(3r,4r,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione)

3D-SDF for NP0187532 (3-[(3r,4r,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione)

PDB for NP0187532 (3-[(3r,4r,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione)

3D PDB for NP0187532 (3-[(3r,4r,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione)

SMILES for NP0187532 (3-[(3r,4r,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione)

INCHI for NP0187532 (3-[(3r,4r,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione)

Structure for NP0187532 (3-[(3r,4r,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione)

3D Structure for NP0187532 (3-[(3r,4r,5s,6r)-6-({[(2s,4s,5s)-5-amino-4-hydroxyoxan-2-yl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-13-methyl-3,13,23-triazahexacyclo[14.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁵.0¹⁷,²²]tricosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaene-12,14-dione)