NP-MRD: Showing NP-Card for 8,15-dibenzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one (NP0275446)

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Record Information

Version

2.0

Created at

2022-09-08 23:11:33 UTC

Updated at

2022-09-08 23:11:33 UTC

NP-MRD ID

NP0275446

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8,15-dibenzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one

Description

Lissoclinamide 8 belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. 8,15-dibenzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one is found in Lissoclinum patella. Lissoclinamide 8 is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171522362D          

 52 58  0  0  0  0            999 V2000
    1.6495    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637    0.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860    0.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    1.8139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911    1.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874    0.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    1.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1323    0.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    0.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561   -0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5434    2.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3662    2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5640    3.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0260    4.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5253    3.0912    0.0000 N   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  4 51  1  0  0  0  0
 51 52  2  0  0  0  0
 48 52  1  0  0  0  0
M  END

     RDKit          3D

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 37 45  1  0
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 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51  4  1  0
 12  8  1  0
 18 14  1  0
 28 23  1  0
 36 32  1  0
 44 39  1  0
 52 48  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  6
  5 61  1  0
  8 62  1  1
 12 63  1  6
 13 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  1
 15 68  1  0
 15 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 17 73  1  0
 21 74  1  1
 22 75  1  0
 22 76  1  0
 24 77  1  0
 25 78  1  0
 26 79  1  0
 27 80  1  0
 28 81  1  0
 29 82  1  0
 33 83  1  0
 37 84  1  1
 38 85  1  0
 38 86  1  0
 40 87  1  0
 41 88  1  0
 42 89  1  0
 43 90  1  0
 44 91  1  0
 45 92  1  0
 48 93  1  1
 49 94  1  0
 49 95  1  0
M  END


  Mrv1533004171522362D          

 52 58  0  0  0  0            999 V2000
    1.6495    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637    0.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860    0.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7556    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    1.8139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911    1.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874    0.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8160    1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    1.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1323    0.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    0.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561   -0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5434    2.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3662    2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5640    3.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326    3.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8304    3.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    3.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6369    4.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2348    5.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260    4.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6239    5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4151    5.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6086    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0108    3.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2195    4.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457    4.7408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7739    5.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4498    6.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0263    5.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    6.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368    6.6827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    5.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    5.4384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242    5.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369    5.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2885    6.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012    7.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527    8.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    8.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    7.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273    7.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727    4.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    4.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758    5.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    3.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    2.4111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    2.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253    3.0912    0.0000 N   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 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
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  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
 32 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 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
  4 51  1  0  0  0  0
 51 52  2  0  0  0  0
 48 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0275446

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1NC(=O)C2N=C(OC2C)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C2=CSC(=N2)C(CC2=CC=CC=C2)NC(=O)C2CSC1=N2

> <INCHI_IDENTIFIER>
InChI=1S/C38H43N7O5S2/c1-21(2)30-37-42-28(20-52-37)32(46)39-25(17-23-11-6-4-7-12-23)36-41-27(19-51-36)33(47)40-26(18-24-13-8-5-9-14-24)38(49)45-16-10-15-29(45)35-44-31(22(3)50-35)34(48)43-30/h4-9,11-14,19,21-22,25-26,28-31H,10,15-18,20H2,1-3H3,(H,39,46)(H,40,47)(H,43,48)

> <INCHI_KEY>
HKYACNDBJBTRBK-UHFFFAOYSA-N

> <FORMULA>
C38H43N7O5S2

> <MOLECULAR_WEIGHT>
741.93

> <EXACT_MASS>
741.276709861

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
76.17284549285603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,15-dibenzyl-26-methyl-22-(propan-2-yl)-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),11,14(30),21(29)-tetraene-7,10,17,24-tetrone

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
4.028364836

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.32749172125041

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.714257208462504

> <JCHEM_PKA_STRONGEST_BASIC>
1.2679908877430381

> <JCHEM_POLAR_SURFACE_AREA>
154.45

> <JCHEM_REFRACTIVITY>
197.41409999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,15-dibenzyl-22-isopropyl-26-methyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),11,14(30),21(29)-tetraene-7,10,17,24-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       3.079   1.449   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.599   1.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.574   0.505   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.144   3.138   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.664   3.386   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.450   2.062   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.696   0.719   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.990   2.081   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       9.743   3.424   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      11.269   3.213   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.447   1.666   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.068   0.981   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.811  -0.538   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.214   4.429   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.750   4.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.119   6.035   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.123   6.544   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      11.634   5.855   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      12.750   6.917   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.289   6.959   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.389   8.414   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.505   9.475   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.982   9.039   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.098  10.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.575   9.665   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.936   8.167   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.820   7.106   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.343   7.542   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      10.912   8.849   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      10.778  10.384   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.040  11.267   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.382  11.035   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.889  12.493   0.000  0.00  0.00           C+0
HETATM   34  S   UNK     0       7.349  12.474   0.000  0.00  0.00           S+0
HETATM   35  C   UNK     0       6.838  11.003   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       8.121  10.152   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       5.459  10.318   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.176  11.170   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.272  12.707   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.989  13.559   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.085  15.096   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.464  15.781   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.747  14.929   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.651  13.392   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       5.362   8.781   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       3.896   8.309   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.755   9.343   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.572   6.804   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.260   5.998   0.000  0.00  0.00           C+0
HETATM   50  S   UNK     0       2.621   4.501   0.000  0.00  0.00           S+0
HETATM   51  C   UNK     0       4.169   4.330   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       4.714   5.770   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   51                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12                                                            
CONECT   14   10   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   21   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   32                                                       
CONECT   37   35   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   37   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   52                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50    4   52                                                  
CONECT   52   51   48                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₃N₇O₅S₂

Average Mass

741.9300 Da

Monoisotopic Mass

741.27671 Da

IUPAC Name

8,15-dibenzyl-26-methyl-22-(propan-2-yl)-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),11,14(30),21(29)-tetraene-7,10,17,24-tetrone

Traditional Name

8,15-dibenzyl-22-isopropyl-26-methyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),11,14(30),21(29)-tetraene-7,10,17,24-tetrone

CAS Registry Number

Not Available

SMILES

CC(C)C1NC(=O)C2N=C(OC2C)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C2=CSC(=N2)C(CC2=CC=CC=C2)NC(=O)C2CSC1=N2

InChI Identifier

InChI=1S/C38H43N7O5S2/c1-21(2)30-37-42-28(20-52-37)32(46)39-25(17-23-11-6-4-7-12-23)36-41-27(19-51-36)33(47)40-26(18-24-13-8-5-9-14-24)38(49)45-16-10-15-29(45)35-44-31(22(3)50-35)34(48)43-30/h4-9,11-14,19,21-22,25-26,28-31H,10,15-18,20H2,1-3H3,(H,39,46)(H,40,47)(H,43,48)

InChI Key

HKYACNDBJBTRBK-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
Lissoclinum patella	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Alpha-amino acid or derivatives
Indole
Dihydroindole
Dioxopiperazine
2,5-dioxopiperazine
Secondary aliphatic/aromatic amine
N-alkylpiperazine
Monocyclic benzene moiety
1,4-diazinane
Piperazine
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Amino acid or derivatives
Tertiary amine
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Secondary amine
Carboxylic acid derivative
Organooxygen compound
Amine
Organic oxygen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
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	3.67	ALOGPS
logP	4.03	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	1.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	154.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	197.41 m³·mol⁻¹	ChemAxon
Polarizability	76.17 Å³	ChemAxon
Number of Rings	7	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

180018

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8,15-dibenzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one (NP0275446)

MOL for NP0275446 (8,15-dibenzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one)

3D MOL for NP0275446 (8,15-dibenzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one)

3D SDF for NP0275446 (8,15-dibenzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one)

3D-SDF for NP0275446 (8,15-dibenzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one)

PDB for NP0275446 (8,15-dibenzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one)

3D PDB for NP0275446 (8,15-dibenzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one)

SMILES for NP0275446 (8,15-dibenzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one)

INCHI for NP0275446 (8,15-dibenzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one)

Structure for NP0275446 (8,15-dibenzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one)

3D Structure for NP0275446 (8,15-dibenzyl-10,17,24-trihydroxy-22-isopropyl-26-methyl-27-oxa-13,20-dithia-6,9,16,23,28,29,30-heptaazapentacyclo[23.2.1.1¹¹,¹⁴.1¹⁸,²¹.0²,⁶]triaconta-1(28),9,11,14(30),16,21(29),23-heptaen-7-one)