NP-MRD: Showing NP-Card for 2,5,14,16-tetrahydroxy-5,9,10-trimethyl-12-(2-methylpropyl)-13,19-diazapentacyclo[14.2.1.0¹,⁶.0⁷,¹⁵.0¹¹,¹⁵]nonadeca-8,13-dien-18-one (NP0194492)

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Record Information

Version

2.0

Created at

2022-09-04 12:09:01 UTC

Updated at

2022-09-04 12:09:02 UTC

NP-MRD ID

NP0194492

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,5,14,16-tetrahydroxy-5,9,10-trimethyl-12-(2-methylpropyl)-13,19-diazapentacyclo[14.2.1.0¹,⁶.0⁷,¹⁵.0¹¹,¹⁵]nonadeca-8,13-dien-18-one

Description

2,5,14,16-Tetrahydroxy-5,9,10-trimethyl-12-(2-methylpropyl)-13,19-diazapentacyclo[14.2.1.0¹,⁶.0⁷,¹⁵.0¹¹,¹⁵]Nonadeca-8,13-dien-18-one belongs to the class of organic compounds known as phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included. Based on a literature review very few articles have been published on 2,5,14,16-tetrahydroxy-5,9,10-trimethyl-12-(2-methylpropyl)-13,19-diazapentacyclo[14.2.1.0¹,⁶.0⁷,¹⁵.0¹¹,¹⁵]Nonadeca-8,13-dien-18-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042214092D          

 31 35  0  0  0  0            999 V2000
    3.2484    3.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    2.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9066    1.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3022    1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6935    1.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6557    1.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0866    0.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446   -0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8462   -1.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238   -0.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3967   -0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1354    0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2026   -0.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9804    1.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309042214092D          

 31 35  0  0  0  0            999 V2000
    3.2484    3.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0194492

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1N=C(O)C23C1C(C)C(C)=CC2C1C2(NC3(O)CC2=O)C(O)CCC1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C24H36N2O5/c1-11(2)8-15-18-13(4)12(3)9-14-19-21(5,30)7-6-16(27)24(19)17(28)10-22(31,26-24)23(14,18)20(29)25-15/h9,11,13-16,18-19,26-27,30-31H,6-8,10H2,1-5H3,(H,25,29)

> <INCHI_KEY>
KIBZWQUXTPVHRM-UHFFFAOYSA-N

> <FORMULA>
C24H36N2O5

> <MOLECULAR_WEIGHT>
432.561

> <EXACT_MASS>
432.262422267

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
47.52816011974966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5,14,16-tetrahydroxy-5,9,10-trimethyl-12-(2-methylpropyl)-13,19-diazapentacyclo[14.2.1.0^{1,6}.0^{7,15}.0^{11,15}]nonadeca-8,13-dien-18-one

> <JCHEM_LOGP>
-0.4459176621795295

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.040903214275549

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2850568538201506

> <JCHEM_PKA_STRONGEST_BASIC>
7.05996749344141

> <JCHEM_POLAR_SURFACE_AREA>
122.38

> <JCHEM_REFRACTIVITY>
115.5268

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,5,14,16-tetrahydroxy-5,9,10-trimethyl-12-(2-methylpropyl)-13,19-diazapentacyclo[14.2.1.0^{1,6}.0^{7,15}.0^{11,15}]nonadeca-8,13-dien-18-one

> <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       6.064   5.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.999   4.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.292   3.407   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.220   1.838   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.732   1.200   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.897   2.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.628   3.587   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.691   3.188   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.362   1.749   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.680   0.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.537  -0.811   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.913  -2.305   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.004  -0.427   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       7.728  -0.496   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       6.341  -0.729   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.889  -1.243   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.959  -2.226   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.574  -2.055   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.576  -3.224   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.853   0.914   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.888  -0.424   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.112  -1.754   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       3.366  -0.243   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       3.179   1.281   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.830   2.024   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.512   1.228   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.543  -0.312   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.837   1.971   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.593   1.949   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.639   3.516   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.333   4.331   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    5   14   18                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17   20                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   15    4   21   29                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   20   30                                                  
CONECT   30   29    2   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₆N₂O₅

Average Mass

432.5610 Da

Monoisotopic Mass

432.26242 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CC1N=C(O)C23C1C(C)C(C)=CC2C1C2(NC3(O)CC2=O)C(O)CCC1(C)O

InChI Identifier

InChI=1S/C24H36N2O5/c1-11(2)8-15-18-13(4)12(3)9-14-19-21(5,30)7-6-16(27)24(19)17(28)10-22(31,26-24)23(14,18)20(29)25-15/h9,11,13-16,18-19,26-27,30-31H,6-8,10H2,1-5H3,(H,25,29)

InChI Key

KIBZWQUXTPVHRM-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 phenanthridines and derivatives. These are polycyclic compounds containing a phenanthridine moiety, which is a tricyclic system with two benzene rings joined by a pyridine forming a non-linear skeleton. Hydrogenated derivatives are also included.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Phenanthridines and derivatives

Alternative Parents

Substituents

Phenanthridine
Quinolidine
Azaspirodecane
Isoindole or derivatives
3-pyrrolidone
Pyrrolidone
Piperidine
Cyclic carboximidic acid
Tertiary alcohol
Pyrroline
Pyrrolidine
Cyclic alcohol
Secondary alcohol
Ketone
Hemiaminal
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Polyol
Secondary aliphatic amine
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

162814844

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,5,14,16-tetrahydroxy-5,9,10-trimethyl-12-(2-methylpropyl)-13,19-diazapentacyclo[14.2.1.0¹,⁶.0⁷,¹⁵.0¹¹,¹⁵]nonadeca-8,13-dien-18-one (NP0194492)

MOL for NP0194492 (2,5,14,16-tetrahydroxy-5,9,10-trimethyl-12-(2-methylpropyl)-13,19-diazapentacyclo[14.2.1.0¹,⁶.0⁷,¹⁵.0¹¹,¹⁵]nonadeca-8,13-dien-18-one)

3D MOL for NP0194492 (2,5,14,16-tetrahydroxy-5,9,10-trimethyl-12-(2-methylpropyl)-13,19-diazapentacyclo[14.2.1.0¹,⁶.0⁷,¹⁵.0¹¹,¹⁵]nonadeca-8,13-dien-18-one)

3D SDF for NP0194492 (2,5,14,16-tetrahydroxy-5,9,10-trimethyl-12-(2-methylpropyl)-13,19-diazapentacyclo[14.2.1.0¹,⁶.0⁷,¹⁵.0¹¹,¹⁵]nonadeca-8,13-dien-18-one)

3D-SDF for NP0194492 (2,5,14,16-tetrahydroxy-5,9,10-trimethyl-12-(2-methylpropyl)-13,19-diazapentacyclo[14.2.1.0¹,⁶.0⁷,¹⁵.0¹¹,¹⁵]nonadeca-8,13-dien-18-one)

PDB for NP0194492 (2,5,14,16-tetrahydroxy-5,9,10-trimethyl-12-(2-methylpropyl)-13,19-diazapentacyclo[14.2.1.0¹,⁶.0⁷,¹⁵.0¹¹,¹⁵]nonadeca-8,13-dien-18-one)

3D PDB for NP0194492 (2,5,14,16-tetrahydroxy-5,9,10-trimethyl-12-(2-methylpropyl)-13,19-diazapentacyclo[14.2.1.0¹,⁶.0⁷,¹⁵.0¹¹,¹⁵]nonadeca-8,13-dien-18-one)

SMILES for NP0194492 (2,5,14,16-tetrahydroxy-5,9,10-trimethyl-12-(2-methylpropyl)-13,19-diazapentacyclo[14.2.1.0¹,⁶.0⁷,¹⁵.0¹¹,¹⁵]nonadeca-8,13-dien-18-one)

INCHI for NP0194492 (2,5,14,16-tetrahydroxy-5,9,10-trimethyl-12-(2-methylpropyl)-13,19-diazapentacyclo[14.2.1.0¹,⁶.0⁷,¹⁵.0¹¹,¹⁵]nonadeca-8,13-dien-18-one)

Structure for NP0194492 (2,5,14,16-tetrahydroxy-5,9,10-trimethyl-12-(2-methylpropyl)-13,19-diazapentacyclo[14.2.1.0¹,⁶.0⁷,¹⁵.0¹¹,¹⁵]nonadeca-8,13-dien-18-one)

3D Structure for NP0194492 (2,5,14,16-tetrahydroxy-5,9,10-trimethyl-12-(2-methylpropyl)-13,19-diazapentacyclo[14.2.1.0¹,⁶.0⁷,¹⁵.0¹¹,¹⁵]nonadeca-8,13-dien-18-one)