NP-MRD: Showing NP-Card for 17-[(4-hydroxy-2,2-dimethyl-5-oxooxolan-3-yl)oxy]-1,20-dimethyl-3-azapentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosa-2(10),4,6,8-tetraen-16-one (NP0252859)

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Record Information

Version

2.0

Created at

2022-09-07 16:31:24 UTC

Updated at

2022-09-07 16:31:24 UTC

NP-MRD ID

NP0252859

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17-[(4-hydroxy-2,2-dimethyl-5-oxooxolan-3-yl)oxy]-1,20-dimethyl-3-azapentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosa-2(10),4,6,8-tetraen-16-one

Description

17-[(4-Hydroxy-2,2-dimethyl-5-oxooxolan-3-yl)oxy]-1,20-dimethyl-3-azapentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]Icosa-2(10),4,6,8-tetraen-16-one belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Based on a literature review very few articles have been published on 17-[(4-hydroxy-2,2-dimethyl-5-oxooxolan-3-yl)oxy]-1,20-dimethyl-3-azapentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]Icosa-2(10),4,6,8-tetraen-16-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072218312D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309072218312D          

 33 38  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0252859

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC(=O)C(O)C1OC1CCC2(C)C(CCC3CC4=C(NC5=CC=CC=C45)C23C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H33NO5/c1-25(2)23(21(30)24(31)33-25)32-19-11-12-26(3)17(20(19)29)10-9-14-13-16-15-7-5-6-8-18(15)28-22(16)27(14,26)4/h5-8,14,17,19,21,23,28,30H,9-13H2,1-4H3

> <INCHI_KEY>
HSDRIGYXHXQJQM-UHFFFAOYSA-N

> <FORMULA>
C27H33NO5

> <MOLECULAR_WEIGHT>
451.563

> <EXACT_MASS>
451.235873167

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
50.69498264840375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17-[(4-hydroxy-2,2-dimethyl-5-oxooxolan-3-yl)oxy]-1,20-dimethyl-3-azapentacyclo[10.8.0.0^{2,10}.0^{4,9}.0^{15,20}]icosa-2(10),4,6,8-tetraen-16-one

> <JCHEM_LOGP>
4.178623452999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.72978089058833

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.644950346904894

> <JCHEM_PKA_STRONGEST_BASIC>
-4.26074123576926

> <JCHEM_POLAR_SURFACE_AREA>
88.62

> <JCHEM_REFRACTIVITY>
122.4076

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
17-[(4-hydroxy-2,2-dimethyl-5-oxooxolan-3-yl)oxy]-1,20-dimethyl-3-azapentacyclo[10.8.0.0^{2,10}.0^{4,9}.0^{15,20}]icosa-2(10),4,6,8-tetraen-16-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.562  -2.694   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.084  -3.125   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.668  -4.551   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.190  -1.610   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.716  -1.403   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.446  -0.047   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.385  -2.790   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.900  -3.065   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.272  -3.855   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.480  -5.381   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.905  -5.964   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.123  -5.022   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.548  -5.605   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.755  -7.131   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.973  -6.189   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.537  -8.074   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.744  -9.600   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.170 -10.183   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.387  -9.241   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.903  -9.515   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.632  -8.159   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.567  -7.046   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       9.297  -5.690   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      10.812  -5.964   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.030  -5.022   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.455  -5.605   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.662  -7.131   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.445  -8.074   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.019  -7.490   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.180  -7.715   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.612  -6.236   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.112  -7.490   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.894  -8.433   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    2   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   32                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   30                                             
CONECT   15   14                                                            
CONECT   16   14   17   32                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
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   21   24                                                  
CONECT   30   22   19   14   31                                             
CONECT   31   30                                                            
CONECT   32   16   11   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₃NO₅

Average Mass

451.5630 Da

Monoisotopic Mass

451.23587 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)OC(=O)C(O)C1OC1CCC2(C)C(CCC3CC4=C(NC5=CC=CC=C45)C23C)C1=O

InChI Identifier

InChI=1S/C27H33NO5/c1-25(2)23(21(30)24(31)33-25)32-19-11-12-26(3)17(20(19)29)10-9-14-13-16-15-7-5-6-8-18(15)28-22(16)27(14,26)4/h5-8,14,17,19,21,23,28,30H,9-13H2,1-4H3

InChI Key

HSDRIGYXHXQJQM-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 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Benzenoid
Gamma butyrolactone
Heteroaromatic compound
Tetrahydrofuran
Pyrrole
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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

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

162815101

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 17-[(4-hydroxy-2,2-dimethyl-5-oxooxolan-3-yl)oxy]-1,20-dimethyl-3-azapentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosa-2(10),4,6,8-tetraen-16-one (NP0252859)

MOL for NP0252859 (17-[(4-hydroxy-2,2-dimethyl-5-oxooxolan-3-yl)oxy]-1,20-dimethyl-3-azapentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosa-2(10),4,6,8-tetraen-16-one)

3D MOL for NP0252859 (17-[(4-hydroxy-2,2-dimethyl-5-oxooxolan-3-yl)oxy]-1,20-dimethyl-3-azapentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosa-2(10),4,6,8-tetraen-16-one)

3D SDF for NP0252859 (17-[(4-hydroxy-2,2-dimethyl-5-oxooxolan-3-yl)oxy]-1,20-dimethyl-3-azapentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosa-2(10),4,6,8-tetraen-16-one)

3D-SDF for NP0252859 (17-[(4-hydroxy-2,2-dimethyl-5-oxooxolan-3-yl)oxy]-1,20-dimethyl-3-azapentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosa-2(10),4,6,8-tetraen-16-one)

PDB for NP0252859 (17-[(4-hydroxy-2,2-dimethyl-5-oxooxolan-3-yl)oxy]-1,20-dimethyl-3-azapentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosa-2(10),4,6,8-tetraen-16-one)

3D PDB for NP0252859 (17-[(4-hydroxy-2,2-dimethyl-5-oxooxolan-3-yl)oxy]-1,20-dimethyl-3-azapentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosa-2(10),4,6,8-tetraen-16-one)

SMILES for NP0252859 (17-[(4-hydroxy-2,2-dimethyl-5-oxooxolan-3-yl)oxy]-1,20-dimethyl-3-azapentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosa-2(10),4,6,8-tetraen-16-one)

INCHI for NP0252859 (17-[(4-hydroxy-2,2-dimethyl-5-oxooxolan-3-yl)oxy]-1,20-dimethyl-3-azapentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosa-2(10),4,6,8-tetraen-16-one)

Structure for NP0252859 (17-[(4-hydroxy-2,2-dimethyl-5-oxooxolan-3-yl)oxy]-1,20-dimethyl-3-azapentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosa-2(10),4,6,8-tetraen-16-one)

3D Structure for NP0252859 (17-[(4-hydroxy-2,2-dimethyl-5-oxooxolan-3-yl)oxy]-1,20-dimethyl-3-azapentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosa-2(10),4,6,8-tetraen-16-one)