NP-MRD: Showing NP-Card for 2-hydroxy-1-{11-hydroxy-8-isopropyl-18-methoxy-2,5-dimethyl-19-oxa-15-azapentacyclo[11.6.1.0²,¹⁰.0⁵,⁹.0¹⁷,²⁰]icosa-8,13(20),14,16-tetraen-16-yl}ethanone (NP0259546)

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Record Information

Version

2.0

Created at

2022-09-08 01:27:36 UTC

Updated at

2022-09-08 01:27:36 UTC

NP-MRD ID

NP0259546

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-1-{11-hydroxy-8-isopropyl-18-methoxy-2,5-dimethyl-19-oxa-15-azapentacyclo[11.6.1.0²,¹⁰.0⁵,⁹.0¹⁷,²⁰]icosa-8,13(20),14,16-tetraen-16-yl}ethanone

Description

2-Hydroxy-1-[11-hydroxy-18-methoxy-2,5-dimethyl-8-(propan-2-yl)-19-oxa-15-azapentacyclo[11.6.1.0²,¹⁰.0⁵,⁹.0¹⁷,²⁰]Icosa-8,13,15,17(20)-tetraen-16-yl]ethan-1-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 2-hydroxy-1-{11-hydroxy-8-isopropyl-18-methoxy-2,5-dimethyl-19-oxa-15-azapentacyclo[11.6.1.0²,¹⁰.0⁵,⁹.0¹⁷,²⁰]icosa-8,13(20),14,16-tetraen-16-yl}ethanone is found in Cyathus striatus. Based on a literature review very few articles have been published on 2-hydroxy-1-[11-hydroxy-18-methoxy-2,5-dimethyl-8-(propan-2-yl)-19-oxa-15-azapentacyclo[11.6.1.0²,¹⁰.0⁵,⁹.0¹⁷,²⁰]Icosa-8,13,15,17(20)-tetraen-16-yl]ethan-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082203272D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309082203272D          

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M  END
> <DATABASE_ID>
NP0259546

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1OC2C3=C(CC(O)C4C5=C(CCC5(C)CCC24C)C(C)C)C=NC(C(=O)CO)=C13

> <INCHI_IDENTIFIER>
InChI=1S/C26H35NO5/c1-13(2)15-6-7-25(3)8-9-26(4)21(20(15)25)16(29)10-14-11-27-22(17(30)12-28)19-18(14)23(26)32-24(19)31-5/h11,13,16,21,23-24,28-29H,6-10,12H2,1-5H3

> <INCHI_KEY>
GOSSDHHYVCWSCT-UHFFFAOYSA-N

> <FORMULA>
C26H35NO5

> <MOLECULAR_WEIGHT>
441.568

> <EXACT_MASS>
441.251523231

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
49.3482995642826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-1-[11-hydroxy-18-methoxy-2,5-dimethyl-8-(propan-2-yl)-19-oxa-15-azapentacyclo[11.6.1.0^{2,10}.0^{5,9}.0^{17,20}]icosa-8,13(20),14,16-tetraen-16-yl]ethan-1-one

> <JCHEM_LOGP>
2.792028387999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.675194511421772

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.527386770833285

> <JCHEM_PKA_STRONGEST_BASIC>
2.0802575183014644

> <JCHEM_POLAR_SURFACE_AREA>
88.88000000000001

> <JCHEM_REFRACTIVITY>
121.383

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-1-{11-hydroxy-8-isopropyl-18-methoxy-2,5-dimethyl-19-oxa-15-azapentacyclo[11.6.1.0^{2,10}.0^{5,9}.0^{17,20}]icosa-8,13(20),14,16-tetraen-16-yl}ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       2.954   7.843   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.421   6.398   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.406   5.214   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.943   5.315   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.513   3.885   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.329   2.900   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.361   1.360   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.906   0.644   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.604   1.466   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.664   3.004   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.362   3.826   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.422   5.365   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.001   3.109   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.304   3.931   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.027   3.722   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.585   0.425   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.079   0.799   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.064  -0.385   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.718   2.200   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.256   2.116   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.223   0.918   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.822  -0.569   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.909  -1.660   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.333  -0.965   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.662   1.467   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.584   3.005   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.097   3.407   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.068   4.602   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.400   4.780   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.863   4.863   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.022   3.573   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.429   4.995   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   10    6    3                                                  
CONECT   16    7   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   31                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   20   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    5   19   32                                             
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₅NO₅

Average Mass

441.5680 Da

Monoisotopic Mass

441.25152 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1OC2C3=C(CC(O)C4C5=C(CCC5(C)CCC24C)C(C)C)C=NC(C(=O)CO)=C13

InChI Identifier

InChI=1S/C26H35NO5/c1-13(2)15-6-7-25(3)8-9-26(4)21(20(15)25)16(29)10-14-11-27-22(17(30)12-28)19-18(14)23(26)32-24(19)31-5/h11,13,16,21,23-24,28-29H,6-10,12H2,1-5H3

InChI Key

GOSSDHHYVCWSCT-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
Cyathus striatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Aryl alkyl ketone
Aryl ketone
Pyridine
Heteroaromatic compound
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Oxacycle
Azacycle
Organoheterocyclic compound
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
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

162816072

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-1-{11-hydroxy-8-isopropyl-18-methoxy-2,5-dimethyl-19-oxa-15-azapentacyclo[11.6.1.0²,¹⁰.0⁵,⁹.0¹⁷,²⁰]icosa-8,13(20),14,16-tetraen-16-yl}ethanone (NP0259546)

MOL for NP0259546 (2-hydroxy-1-{11-hydroxy-8-isopropyl-18-methoxy-2,5-dimethyl-19-oxa-15-azapentacyclo[11.6.1.0²,¹⁰.0⁵,⁹.0¹⁷,²⁰]icosa-8,13(20),14,16-tetraen-16-yl}ethanone)

3D MOL for NP0259546 (2-hydroxy-1-{11-hydroxy-8-isopropyl-18-methoxy-2,5-dimethyl-19-oxa-15-azapentacyclo[11.6.1.0²,¹⁰.0⁵,⁹.0¹⁷,²⁰]icosa-8,13(20),14,16-tetraen-16-yl}ethanone)

3D SDF for NP0259546 (2-hydroxy-1-{11-hydroxy-8-isopropyl-18-methoxy-2,5-dimethyl-19-oxa-15-azapentacyclo[11.6.1.0²,¹⁰.0⁵,⁹.0¹⁷,²⁰]icosa-8,13(20),14,16-tetraen-16-yl}ethanone)

3D-SDF for NP0259546 (2-hydroxy-1-{11-hydroxy-8-isopropyl-18-methoxy-2,5-dimethyl-19-oxa-15-azapentacyclo[11.6.1.0²,¹⁰.0⁵,⁹.0¹⁷,²⁰]icosa-8,13(20),14,16-tetraen-16-yl}ethanone)

PDB for NP0259546 (2-hydroxy-1-{11-hydroxy-8-isopropyl-18-methoxy-2,5-dimethyl-19-oxa-15-azapentacyclo[11.6.1.0²,¹⁰.0⁵,⁹.0¹⁷,²⁰]icosa-8,13(20),14,16-tetraen-16-yl}ethanone)

3D PDB for NP0259546 (2-hydroxy-1-{11-hydroxy-8-isopropyl-18-methoxy-2,5-dimethyl-19-oxa-15-azapentacyclo[11.6.1.0²,¹⁰.0⁵,⁹.0¹⁷,²⁰]icosa-8,13(20),14,16-tetraen-16-yl}ethanone)

SMILES for NP0259546 (2-hydroxy-1-{11-hydroxy-8-isopropyl-18-methoxy-2,5-dimethyl-19-oxa-15-azapentacyclo[11.6.1.0²,¹⁰.0⁵,⁹.0¹⁷,²⁰]icosa-8,13(20),14,16-tetraen-16-yl}ethanone)

INCHI for NP0259546 (2-hydroxy-1-{11-hydroxy-8-isopropyl-18-methoxy-2,5-dimethyl-19-oxa-15-azapentacyclo[11.6.1.0²,¹⁰.0⁵,⁹.0¹⁷,²⁰]icosa-8,13(20),14,16-tetraen-16-yl}ethanone)

Structure for NP0259546 (2-hydroxy-1-{11-hydroxy-8-isopropyl-18-methoxy-2,5-dimethyl-19-oxa-15-azapentacyclo[11.6.1.0²,¹⁰.0⁵,⁹.0¹⁷,²⁰]icosa-8,13(20),14,16-tetraen-16-yl}ethanone)

3D Structure for NP0259546 (2-hydroxy-1-{11-hydroxy-8-isopropyl-18-methoxy-2,5-dimethyl-19-oxa-15-azapentacyclo[11.6.1.0²,¹⁰.0⁵,⁹.0¹⁷,²⁰]icosa-8,13(20),14,16-tetraen-16-yl}ethanone)