NP-MRD: Showing NP-Card for 12,13,25,26-tetrahydroxy-8,9,9-trimethyl-7-oxa-27,28-dithia-3,16,18-triazaoctacyclo[12.12.2.0¹,¹⁶.0³,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁷,²⁵.0¹⁹,²⁴]octacosa-6(10),19,21,23-tetraene-2,11,15-trione (NP0142901)

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Record Information

Version

2.0

Created at

2022-09-01 21:33:00 UTC

Updated at

2022-09-01 21:33:00 UTC

NP-MRD ID

NP0142901

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12,13,25,26-tetrahydroxy-8,9,9-trimethyl-7-oxa-27,28-dithia-3,16,18-triazaoctacyclo[12.12.2.0¹,¹⁶.0³,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁷,²⁵.0¹⁹,²⁴]octacosa-6(10),19,21,23-tetraene-2,11,15-trione

Description

12,13,25,26-Tetrahydroxy-8,9,9-trimethyl-7-oxa-27,28-dithia-3,16,18-triazaoctacyclo[12.12.2.0¹,¹⁶.0³,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁷,²⁵.0¹⁹,²⁴]Octacosa-6(10),19,21,23-tetraene-2,11,15-trione 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. Based on a literature review very few articles have been published on 12,13,25,26-tetrahydroxy-8,9,9-trimethyl-7-oxa-27,28-dithia-3,16,18-triazaoctacyclo[12.12.2.0¹,¹⁶.0³,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁷,²⁵.0¹⁹,²⁴]Octacosa-6(10),19,21,23-tetraene-2,11,15-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309012223332D          

 38 45  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309012223332D          

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  4 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 12 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
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  0  0  0  0
 18 34  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  0  0  0  0
  5 36  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0142901

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC2=C(C(=O)C3(O)C(O)C45SSC6(C(O)C7(O)C(NC8=CC=CC=C78)N6C4=O)C(=O)N5C3C2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H25N3O8S2/c1-9-21(2,3)14-12(36-9)8-13-23(35,15(14)29)17(31)24-20(33)28-18-22(34,10-6-4-5-7-11(10)26-18)16(30)25(28,38-37-24)19(32)27(13)24/h4-7,9,13,16-18,26,30-31,34-35H,8H2,1-3H3

> <INCHI_KEY>
WMJHFTLOTRXJGB-UHFFFAOYSA-N

> <FORMULA>
C25H25N3O8S2

> <MOLECULAR_WEIGHT>
559.61

> <EXACT_MASS>
559.108307125

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
54.52395274849673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12,13,25,26-tetrahydroxy-8,9,9-trimethyl-7-oxa-27,28-dithia-3,16,18-triazaoctacyclo[12.12.2.0^{1,16}.0^{3,14}.0^{4,12}.0^{6,10}.0^{17,25}.0^{19,24}]octacosa-6(10),19,21,23-tetraene-2,11,15-trione

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.2889199069999999

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.026525532946374

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.296344785028102

> <JCHEM_PKA_STRONGEST_BASIC>
0.5147728278569872

> <JCHEM_POLAR_SURFACE_AREA>
159.86999999999998

> <JCHEM_REFRACTIVITY>
136.41340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12,13,25,26-tetrahydroxy-8,9,9-trimethyl-7-oxa-27,28-dithia-3,16,18-triazaoctacyclo[12.12.2.0^{1,16}.0^{3,14}.0^{4,12}.0^{6,10}.0^{17,25}.0^{19,24}]octacosa-6(10),19,21,23-tetraene-2,11,15-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.663   2.968   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.220   2.431   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.937   3.284   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.730   2.327   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.267   0.884   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.285  -0.303   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.822  -1.746   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.767  -0.046   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.092  -1.551   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.230   1.398   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.212   2.584   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.375   1.498   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.450   2.863   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.001   4.336   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.087   2.336   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0       2.738   1.764   0.000  0.00  0.00           S+0
HETATM   17  S   UNK     0       3.260   0.457   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0       1.921  -0.121   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.578  -0.632   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.040  -2.101   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       4.639   0.727   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.227   0.909   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       7.453  -0.024   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       8.718   0.854   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.217   0.500   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.273   1.621   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.829   3.096   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.331   3.450   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.275   2.328   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.735   2.362   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.185   3.835   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.413   3.212   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.403   4.752   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.535  -0.922   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.482  -2.462   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.806   0.948   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.047  -0.573   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.232   0.366   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   36                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   34                                             
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10    4                                                       
CONECT   12   10   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   21   32                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   12   19   34                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   15   22                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   22   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   15   33                                                  
CONECT   33   32                                                            
CONECT   34   18    8   35                                                  
CONECT   35   34                                                            
CONECT   36    5    2   37   38                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₅N₃O₈S₂

Average Mass

559.6100 Da

Monoisotopic Mass

559.10831 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1OC2=C(C(=O)C3(O)C(O)C45SSC6(C(O)C7(O)C(NC8=CC=CC=C78)N6C4=O)C(=O)N5C3C2)C1(C)C

InChI Identifier

InChI=1S/C25H25N3O8S2/c1-9-21(2,3)14-12(36-9)8-13-23(35,15(14)29)17(31)24-20(33)28-18-22(34,10-6-4-5-7-11(10)26-18)16(30)25(28,38-37-24)19(32)27(13)24/h4-7,9,13,16-18,26,30-31,34-35H,8H2,1-3H3

InChI Key

WMJHFTLOTRXJGB-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 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
Epipolythiodioxopiperazine
Indole
Dihydroindole
Thiodioxopiperazine
Dioxopiperazine
2,5-dioxopiperazine
Cyclohexenone
N-alkylpiperazine
1,4-diazinane
Dithiazinane
Piperazine
Benzenoid
Tertiary alcohol
Pyrrolidine
Pyrrole
Vinylogous ester
Tertiary carboxylic acid amide
Dihydrofuran
Secondary alcohol
Organic disulfide
Lactam
Ketone
Carboxamide group
Oxacycle
Polyol
Azacycle
Carboxylic acid derivative
Amine
Organic oxygen compound
Organic oxide
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen 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

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

162859788

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12,13,25,26-tetrahydroxy-8,9,9-trimethyl-7-oxa-27,28-dithia-3,16,18-triazaoctacyclo[12.12.2.0¹,¹⁶.0³,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁷,²⁵.0¹⁹,²⁴]octacosa-6(10),19,21,23-tetraene-2,11,15-trione (NP0142901)

MOL for NP0142901 (12,13,25,26-tetrahydroxy-8,9,9-trimethyl-7-oxa-27,28-dithia-3,16,18-triazaoctacyclo[12.12.2.0¹,¹⁶.0³,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁷,²⁵.0¹⁹,²⁴]octacosa-6(10),19,21,23-tetraene-2,11,15-trione)

3D MOL for NP0142901 (12,13,25,26-tetrahydroxy-8,9,9-trimethyl-7-oxa-27,28-dithia-3,16,18-triazaoctacyclo[12.12.2.0¹,¹⁶.0³,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁷,²⁵.0¹⁹,²⁴]octacosa-6(10),19,21,23-tetraene-2,11,15-trione)

3D SDF for NP0142901 (12,13,25,26-tetrahydroxy-8,9,9-trimethyl-7-oxa-27,28-dithia-3,16,18-triazaoctacyclo[12.12.2.0¹,¹⁶.0³,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁷,²⁵.0¹⁹,²⁴]octacosa-6(10),19,21,23-tetraene-2,11,15-trione)

3D-SDF for NP0142901 (12,13,25,26-tetrahydroxy-8,9,9-trimethyl-7-oxa-27,28-dithia-3,16,18-triazaoctacyclo[12.12.2.0¹,¹⁶.0³,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁷,²⁵.0¹⁹,²⁴]octacosa-6(10),19,21,23-tetraene-2,11,15-trione)

PDB for NP0142901 (12,13,25,26-tetrahydroxy-8,9,9-trimethyl-7-oxa-27,28-dithia-3,16,18-triazaoctacyclo[12.12.2.0¹,¹⁶.0³,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁷,²⁵.0¹⁹,²⁴]octacosa-6(10),19,21,23-tetraene-2,11,15-trione)

3D PDB for NP0142901 (12,13,25,26-tetrahydroxy-8,9,9-trimethyl-7-oxa-27,28-dithia-3,16,18-triazaoctacyclo[12.12.2.0¹,¹⁶.0³,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁷,²⁵.0¹⁹,²⁴]octacosa-6(10),19,21,23-tetraene-2,11,15-trione)

SMILES for NP0142901 (12,13,25,26-tetrahydroxy-8,9,9-trimethyl-7-oxa-27,28-dithia-3,16,18-triazaoctacyclo[12.12.2.0¹,¹⁶.0³,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁷,²⁵.0¹⁹,²⁴]octacosa-6(10),19,21,23-tetraene-2,11,15-trione)

INCHI for NP0142901 (12,13,25,26-tetrahydroxy-8,9,9-trimethyl-7-oxa-27,28-dithia-3,16,18-triazaoctacyclo[12.12.2.0¹,¹⁶.0³,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁷,²⁵.0¹⁹,²⁴]octacosa-6(10),19,21,23-tetraene-2,11,15-trione)

Structure for NP0142901 (12,13,25,26-tetrahydroxy-8,9,9-trimethyl-7-oxa-27,28-dithia-3,16,18-triazaoctacyclo[12.12.2.0¹,¹⁶.0³,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁷,²⁵.0¹⁹,²⁴]octacosa-6(10),19,21,23-tetraene-2,11,15-trione)

3D Structure for NP0142901 (12,13,25,26-tetrahydroxy-8,9,9-trimethyl-7-oxa-27,28-dithia-3,16,18-triazaoctacyclo[12.12.2.0¹,¹⁶.0³,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁷,²⁵.0¹⁹,²⁴]octacosa-6(10),19,21,23-tetraene-2,11,15-trione)