NP-MRD: Showing NP-Card for 12'-hydroxy-5',7',11',11'-tetramethyl-6-(pyridin-3-yl)-3h-13'-oxaspiro[furo[3,2-c]pyran-2,6'-tetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadecan]-4'-en-4-one (NP0234596)

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Record Information

Version

1.0

Created at

2022-09-06 16:43:48 UTC

Updated at

2022-09-06 16:43:49 UTC

NP-MRD ID

NP0234596

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12'-hydroxy-5',7',11',11'-tetramethyl-6-(pyridin-3-yl)-3h-13'-oxaspiro[furo[3,2-c]pyran-2,6'-tetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadecan]-4'-en-4-one

Description

12'-Hydroxy-5',7',11',11'-tetramethyl-6-(pyridin-3-yl)-3,4-dihydro-13'-oxaspiro[furo[3,2-c]pyran-2,6'-tetracyclo[10.2.2.0¹,¹⁰.0²,⁷]Hexadecan]-4'-en-4-one belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. 12'-hydroxy-5',7',11',11'-tetramethyl-6-(pyridin-3-yl)-3h-13'-oxaspiro[furo[3,2-c]pyran-2,6'-tetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadecan]-4'-en-4-one is found in Penicillium thiersii. Based on a literature review very few articles have been published on 12'-hydroxy-5',7',11',11'-tetramethyl-6-(pyridin-3-yl)-3,4-dihydro-13'-oxaspiro[furo[3,2-c]pyran-2,6'-tetracyclo[10.2.2.0¹,¹⁰.0²,⁷]Hexadecan]-4'-en-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062218432D          

 36 42  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309062218432D          

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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  2  0  0  0  0
 24 36  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234596

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CCC2C(C)(CCC3C(C)(C)C4(O)CCC23CO4)C11CC2=C(O1)C=C(OC2=O)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H35NO5/c1-18-7-8-24-27(4,10-9-23-26(2,3)30(33)12-11-28(23,24)17-34-30)29(18)15-20-22(36-29)14-21(35-25(20)32)19-6-5-13-31-16-19/h5-7,13-14,16,23-24,33H,8-12,15,17H2,1-4H3

> <INCHI_KEY>
VVYVYDOUCPUFSI-UHFFFAOYSA-N

> <FORMULA>
C30H35NO5

> <MOLECULAR_WEIGHT>
489.612

> <EXACT_MASS>
489.251523231

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.385879337933694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12'-hydroxy-5',7',11',11'-tetramethyl-6-(pyridin-3-yl)-3,4-dihydro-13'-oxaspiro[furo[3,2-c]pyran-2,6'-tetracyclo[10.2.2.0^{1,10}.0^{2,7}]hexadecan]-4'-en-4-one

> <JCHEM_LOGP>
3.7961753653333323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.685010410037005

> <JCHEM_PKA_STRONGEST_BASIC>
4.206447341269436

> <JCHEM_POLAR_SURFACE_AREA>
77.88000000000001

> <JCHEM_REFRACTIVITY>
137.2108

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
12'-hydroxy-5',7',11',11'-tetramethyl-6-(pyridin-3-yl)-3H-13'-oxaspiro[furo[3,2-c]pyran-2,6'-tetracyclo[10.2.2.0^{1,10}.0^{2,7}]hexadecan]-4'-en-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       8.783  -1.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.652  -0.028   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.181  -0.485   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.050   0.560   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.389   2.062   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.805   2.567   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.087   1.995   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.619   2.521   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.185   3.976   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.022   4.987   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.441   3.008   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.018   1.378   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.568   4.750   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.424   6.030   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.523   5.881   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.103   4.184   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.540   4.944   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.862   4.099   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.860   2.519   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.012   3.542   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.991   1.474   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.486   2.933   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.025   2.913   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.483   1.443   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.985   1.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.030   2.235   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.532   1.896   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.989   0.425   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.491   0.086   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.536   1.217   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      17.079   2.688   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      15.577   3.027   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.572   3.705   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.070   4.045   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.613   5.515   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.225   0.554   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7   12   16                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   13                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    6                                                       
CONECT   13    9   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13    6   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    5   20   21                                             
CONECT   20   19                                                            
CONECT   21   19    2   22   36                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   34                                                  
CONECT   24   23   25   36                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   33                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   26   34                                                       
CONECT   34   33   23   35                                                  
CONECT   35   34                                                            
CONECT   36   24   21                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₅NO₅

Average Mass

489.6120 Da

Monoisotopic Mass

489.25152 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=CCC2C(C)(CCC3C(C)(C)C4(O)CCC23CO4)C11CC2=C(O1)C=C(OC2=O)C1=CC=CN=C1

InChI Identifier

InChI=1S/C30H35NO5/c1-18-7-8-24-27(4,10-9-23-26(2,3)30(33)12-11-28(23,24)17-34-30)29(18)15-20-22(36-29)14-21(35-25(20)32)19-6-5-13-31-16-19/h5-7,13-14,16,23-24,33H,8-12,15,17H2,1-4H3

InChI Key

VVYVYDOUCPUFSI-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
Penicillium thiersii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Alkyl aryl ether
Pyranone
Oxane
Pyran
Pyridine
Cyclic alcohol
Heteroaromatic compound
Vinylogous ester
Hemiacetal
Lactone
Ether
Oxacycle
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen 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

73810152

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12'-hydroxy-5',7',11',11'-tetramethyl-6-(pyridin-3-yl)-3h-13'-oxaspiro[furo[3,2-c]pyran-2,6'-tetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadecan]-4'-en-4-one (NP0234596)

MOL for NP0234596 (12'-hydroxy-5',7',11',11'-tetramethyl-6-(pyridin-3-yl)-3h-13'-oxaspiro[furo[3,2-c]pyran-2,6'-tetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadecan]-4'-en-4-one)

3D MOL for NP0234596 (12'-hydroxy-5',7',11',11'-tetramethyl-6-(pyridin-3-yl)-3h-13'-oxaspiro[furo[3,2-c]pyran-2,6'-tetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadecan]-4'-en-4-one)

3D SDF for NP0234596 (12'-hydroxy-5',7',11',11'-tetramethyl-6-(pyridin-3-yl)-3h-13'-oxaspiro[furo[3,2-c]pyran-2,6'-tetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadecan]-4'-en-4-one)

3D-SDF for NP0234596 (12'-hydroxy-5',7',11',11'-tetramethyl-6-(pyridin-3-yl)-3h-13'-oxaspiro[furo[3,2-c]pyran-2,6'-tetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadecan]-4'-en-4-one)

PDB for NP0234596 (12'-hydroxy-5',7',11',11'-tetramethyl-6-(pyridin-3-yl)-3h-13'-oxaspiro[furo[3,2-c]pyran-2,6'-tetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadecan]-4'-en-4-one)

3D PDB for NP0234596 (12'-hydroxy-5',7',11',11'-tetramethyl-6-(pyridin-3-yl)-3h-13'-oxaspiro[furo[3,2-c]pyran-2,6'-tetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadecan]-4'-en-4-one)

SMILES for NP0234596 (12'-hydroxy-5',7',11',11'-tetramethyl-6-(pyridin-3-yl)-3h-13'-oxaspiro[furo[3,2-c]pyran-2,6'-tetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadecan]-4'-en-4-one)

INCHI for NP0234596 (12'-hydroxy-5',7',11',11'-tetramethyl-6-(pyridin-3-yl)-3h-13'-oxaspiro[furo[3,2-c]pyran-2,6'-tetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadecan]-4'-en-4-one)

Structure for NP0234596 (12'-hydroxy-5',7',11',11'-tetramethyl-6-(pyridin-3-yl)-3h-13'-oxaspiro[furo[3,2-c]pyran-2,6'-tetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadecan]-4'-en-4-one)

3D Structure for NP0234596 (12'-hydroxy-5',7',11',11'-tetramethyl-6-(pyridin-3-yl)-3h-13'-oxaspiro[furo[3,2-c]pyran-2,6'-tetracyclo[10.2.2.0¹,¹⁰.0²,⁷]hexadecan]-4'-en-4-one)