NP-MRD: Showing NP-Card for 15-hydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-4,6,8,16,18-pentaene-2,12-dione (NP0186678)

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Record Information

Version

2.0

Created at

2022-09-04 02:37:14 UTC

Updated at

2022-09-04 02:37:15 UTC

NP-MRD ID

NP0186678

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-hydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-4,6,8,16,18-pentaene-2,12-dione

Description

15-Hydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]Icosa-4,6,8,16,18-pentaene-2,12-dione belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole. Based on a literature review very few articles have been published on 15-hydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]Icosa-4,6,8,16,18-pentaene-2,12-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042204372D          

 27 31  0  0  0  0            999 V2000
    4.1470    2.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339    1.8326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1444   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729   -1.0076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598   -1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 O   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
    2.6608   -3.3013   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -1.5870   -1.3023 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -0.8698    0.0937 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2147   -0.9255    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    0.4282    1.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912    0.9497    2.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981    2.2601    1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    3.0989    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    2.5999    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758    1.2737    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1368    0.5502   -0.1551 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442    1.0248   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    2.2258   -1.2754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787    0.0242   -1.3302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4415   -0.9220   -2.7769 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404    0.3007   -4.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    0.6395   -1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021    0.5788   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150    1.3540    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2783    0.9784    1.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758   -0.1352    2.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429   -1.0778    1.5666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5936   -2.3373    1.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   -0.7884    0.1757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1705   -0.8393   -0.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044   -1.4793    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372   -2.5568    0.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506   -3.6199   -1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870   -3.4408   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -3.9887   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -1.1221    2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320   -1.6652    1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911    0.2482    2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389    2.6332    2.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339    4.1540    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    3.2602   -0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    0.7211   -4.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    1.1285   -3.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960   -0.1413   -4.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981    1.6707   -2.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260   -0.0316   -2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198    2.2804   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9735    1.6726    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420   -0.3929    3.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -1.1853    2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5277   -2.1439    1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956   -1.5046   -0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 14 15  1  6
 14 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
  3  2  1  6
  2  1  1  0
 25 14  1  0
 11  3  1  0
 12 14  1  0
 24 18  1  0
 10  5  1  0
 16 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 19 42  1  0
 20 43  1  0
 21 44  1  0
 22 45  1  1
 23 46  1  0
 24 47  1  6
  4 31  1  0
  4 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
M  END


  Mrv1652309042204372D          

 27 31  0  0  0  0            999 V2000
    4.1470    2.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339    1.8326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1444   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729   -1.0076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598   -1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6435    1.9817    0.0000 O   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
  3 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0186678

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC12CC3=CC=CC(O)C3N1C(=O)C1(CC3=CC=CC=C3N1C2=O)SC

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O3S2/c1-26-19-10-12-6-3-4-8-14(12)21(19)17(24)20(27-2)11-13-7-5-9-15(23)16(13)22(20)18(19)25/h3-9,15-16,23H,10-11H2,1-2H3

> <INCHI_KEY>
VMAQUOXNRYDJGR-UHFFFAOYSA-N

> <FORMULA>
C20H20N2O3S2

> <MOLECULAR_WEIGHT>
400.51

> <EXACT_MASS>
400.09153486

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.06821260114998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-hydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{14,19}]icosa-4,6,8,16,18-pentaene-2,12-dione

> <JCHEM_LOGP>
2.7699648770000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.125014361995675

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1815187180630913

> <JCHEM_POLAR_SURFACE_AREA>
60.85000000000001

> <JCHEM_REFRACTIVITY>
109.6911

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
15-hydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{14,19}]icosa-4,6,8,16,18-pentaene-2,12-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       7.741   4.451   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       6.597   3.421   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.163   2.820   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.409   1.914   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.915   2.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.945   1.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.470  -0.374   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.963  -0.695   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.933   0.450   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       7.393   0.450   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.838  -2.159   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0       5.176  -1.881   0.000  0.00  0.00           S+0
HETATM   16  C   UNK     0       4.032  -2.911   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.610  -1.280   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.285   3.699   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       4.380   1.090   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.935   3.699   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11   26                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10    3   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   17   25                                             
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   18   25                                                  
CONECT   25   24   14   26                                                  
CONECT   26   25    3   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Value	Source
15-Hydroxy-1,11-bis(methylsulphanyl)-3,13-diazapentacyclo[11.7.0.0,.0,.0,]icosa-4,6,8,16,18-pentaene-2,12-dione	Generator

Chemical Formula

C₂₀H₂₀N₂O₃S₂

Average Mass

400.5100 Da

Monoisotopic Mass

400.09153 Da

IUPAC Name

15-hydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{14,19}]icosa-4,6,8,16,18-pentaene-2,12-dione

Traditional Name

15-hydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{14,19}]icosa-4,6,8,16,18-pentaene-2,12-dione

CAS Registry Number

Not Available

SMILES

CSC12CC3=CC=CC(O)C3N1C(=O)C1(CC3=CC=CC=C3N1C2=O)SC

InChI Identifier

InChI=1S/C20H20N2O3S2/c1-26-19-10-12-6-3-4-8-14(12)21(19)17(24)20(27-2)11-13-7-5-9-15(23)16(13)22(20)18(19)25/h3-9,15-16,23H,10-11H2,1-2H3

InChI Key

VMAQUOXNRYDJGR-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. Indolecarboxylic acids and derivatives are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolecarboxylic acids and derivatives

Direct Parent

Indolecarboxylic acids and derivatives

Alternative Parents

Substituents

Indolecarboxylic acid derivative
Alpha-amino acid or derivatives
Thiodioxopiperazine
2,5-dioxopiperazine
Dioxopiperazine
N-alkylpiperazine
Benzenoid
Piperazine
1,4-diazinane
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Lactam
Carboxamide group
Azacycle
Dialkylthioether
Sulfenyl compound
Hemithioaminal
Thioether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	2.77	ChemAxon
pKa (Strongest Acidic)	14.13	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.85 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	109.69 m³·mol⁻¹	ChemAxon
Polarizability	41.07 Å³	ChemAxon
Number of Rings	5	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

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

163032240

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15-hydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-4,6,8,16,18-pentaene-2,12-dione (NP0186678)

MOL for NP0186678 (15-hydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-4,6,8,16,18-pentaene-2,12-dione)

3D MOL for NP0186678 (15-hydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-4,6,8,16,18-pentaene-2,12-dione)

3D SDF for NP0186678 (15-hydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-4,6,8,16,18-pentaene-2,12-dione)

3D-SDF for NP0186678 (15-hydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-4,6,8,16,18-pentaene-2,12-dione)

PDB for NP0186678 (15-hydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-4,6,8,16,18-pentaene-2,12-dione)

3D PDB for NP0186678 (15-hydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-4,6,8,16,18-pentaene-2,12-dione)

SMILES for NP0186678 (15-hydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-4,6,8,16,18-pentaene-2,12-dione)

INCHI for NP0186678 (15-hydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-4,6,8,16,18-pentaene-2,12-dione)

Structure for NP0186678 (15-hydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-4,6,8,16,18-pentaene-2,12-dione)

3D Structure for NP0186678 (15-hydroxy-1,11-bis(methylsulfanyl)-3,13-diazapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-4,6,8,16,18-pentaene-2,12-dione)