NP-MRD: Showing NP-Card for 7-[(2e)-5-[(1s,2r,4as,8ar)-4a-hydroxy-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-1-yl]-3-methylpent-2-en-1-yl]-2,3-dimethylpurin-6-one (NP0161135)

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Record Information

Version

2.0

Created at

2022-09-02 19:14:33 UTC

Updated at

2022-09-02 19:14:33 UTC

NP-MRD ID

NP0161135

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-[(2e)-5-[(1s,2r,4as,8ar)-4a-hydroxy-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-1-yl]-3-methylpent-2-en-1-yl]-2,3-dimethylpurin-6-one

Description

(8Abeta)-1beta-[5-[[2,3-Dimethyl-6-oxo-3,6-dihydro-7H-purin]-7-yl]-3-methyl-3-pentenyl]octahydro-1,2alpha,5,5-tetramethylnaphthalen-4aalpha(4H)-ol belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. 7-[(2e)-5-[(1s,2r,4as,8ar)-4a-hydroxy-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-1-yl]-3-methylpent-2-en-1-yl]-2,3-dimethylpurin-6-one is found in Agelas mauritiana. Based on a literature review very few articles have been published on (8abeta)-1beta-[5-[[2,3-Dimethyl-6-oxo-3,6-dihydro-7H-purin]-7-yl]-3-methyl-3-pentenyl]octahydro-1,2alpha,5,5-tetramethylnaphthalen-4aalpha(4H)-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022221142D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309022221142D          

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  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0161135

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@]2(O)[C@H](CCCC2(C)C)[C@@]1(C)CC\C(C)=C\CN1C=NC2=C1C(=O)N=C(C)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C27H42N4O2/c1-18(12-16-31-17-28-23-22(31)24(32)29-20(3)30(23)7)10-14-26(6)19(2)11-15-27(33)21(26)9-8-13-25(27,4)5/h12,17,19,21,33H,8-11,13-16H2,1-7H3/b18-12+/t19-,21-,26+,27+/m1/s1

> <INCHI_KEY>
OXCDHWORFBVURJ-QGHDINLWSA-N

> <FORMULA>
C27H42N4O2

> <MOLECULAR_WEIGHT>
454.659

> <EXACT_MASS>
454.330776608

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
53.47842528584039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(2E)-5-[(1S,2R,4aS,8aR)-4a-hydroxy-1,2,5,5-tetramethyl-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-2,3-dimethyl-6,7-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
4.26

> <JCHEM_LOGP>
4.226502691333336

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.326479856486057

> <JCHEM_POLAR_SURFACE_AREA>
70.72

> <JCHEM_REFRACTIVITY>
134.6999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(2E)-5-[(1S,2R,4aS,8aR)-4a-hydroxy-1,2,5,5-tetramethyl-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-en-1-yl]-2,3-dimethylpurin-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.013   1.825   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.496   2.092   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.970   3.539   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.960   4.719   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -3.433   6.166   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.953   6.590   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.899   8.130   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -3.346   8.656   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.294   7.443   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.819   7.657   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.767   6.443   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -6.396   9.085   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -5.448  10.298   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.025  11.726   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -3.923  10.084   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -2.975  11.298   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.506   0.912   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.990   1.180   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.990   1.180   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8    5   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    8   16                                                  
CONECT   16   15                                                            
CONECT   17    2   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   27                                             
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   31                                             
CONECT   26   25                                                            
CONECT   27   25   19   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   25   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Value	Source
(8Abeta)-1b-[5-[[2,3-dimethyl-6-oxo-3,6-dihydro-7H-purin]-7-yl]-3-methyl-3-pentenyl]octahydro-1,2a,5,5-tetramethylnaphthalen-4aalpha(4H)-ol	Generator
(8Abeta)-1β-[5-[[2,3-dimethyl-6-oxo-3,6-dihydro-7H-purin]-7-yl]-3-methyl-3-pentenyl]octahydro-1,2α,5,5-tetramethylnaphthalen-4aalpha(4H)-ol	Generator

Chemical Formula

C₂₇H₄₂N₄O₂

Average Mass

454.6590 Da

Monoisotopic Mass

454.33078 Da

IUPAC Name

7-[(2E)-5-[(1S,2R,4aS,8aR)-4a-hydroxy-1,2,5,5-tetramethyl-decahydronaphthalen-1-yl]-3-methylpent-2-en-1-yl]-2,3-dimethyl-6,7-dihydro-3H-purin-6-one

Traditional Name

7-[(2E)-5-[(1S,2R,4aS,8aR)-4a-hydroxy-1,2,5,5-tetramethyl-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-en-1-yl]-2,3-dimethylpurin-6-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@]2(O)[C@H](CCCC2(C)C)[C@@]1(C)CC\C(C)=C\CN1C=NC2=C1C(=O)N=C(C)N2C

InChI Identifier

InChI=1S/C27H42N4O2/c1-18(12-16-31-17-28-23-22(31)24(32)29-20(3)30(23)7)10-14-26(6)19(2)11-15-27(33)21(26)9-8-13-25(27,4)5/h12,17,19,21,33H,8-11,13-16H2,1-7H3/b18-12+/t19-,21-,26+,27+/m1/s1

InChI Key

OXCDHWORFBVURJ-QGHDINLWSA-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
Agelas mauritiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hypoxanthines. Hypoxanthines are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Hypoxanthines

Alternative Parents

Substituents

6-oxopurine
Hypoxanthine
Pyrimidone
N-substituted imidazole
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Tertiary alcohol
Imidazole
Cyclic alcohol
Azole
Azacycle
Organopnictogen compound
Alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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
logP	4.26	ALOGPS
logP	4.23	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	1.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	70.72 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	134.7 m³·mol⁻¹	ChemAxon
Polarizability	53.48 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

10469787

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15767704

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-[(2e)-5-[(1s,2r,4as,8ar)-4a-hydroxy-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-1-yl]-3-methylpent-2-en-1-yl]-2,3-dimethylpurin-6-one (NP0161135)

MOL for NP0161135 (7-[(2e)-5-[(1s,2r,4as,8ar)-4a-hydroxy-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-1-yl]-3-methylpent-2-en-1-yl]-2,3-dimethylpurin-6-one)

3D MOL for NP0161135 (7-[(2e)-5-[(1s,2r,4as,8ar)-4a-hydroxy-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-1-yl]-3-methylpent-2-en-1-yl]-2,3-dimethylpurin-6-one)

3D SDF for NP0161135 (7-[(2e)-5-[(1s,2r,4as,8ar)-4a-hydroxy-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-1-yl]-3-methylpent-2-en-1-yl]-2,3-dimethylpurin-6-one)

3D-SDF for NP0161135 (7-[(2e)-5-[(1s,2r,4as,8ar)-4a-hydroxy-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-1-yl]-3-methylpent-2-en-1-yl]-2,3-dimethylpurin-6-one)

PDB for NP0161135 (7-[(2e)-5-[(1s,2r,4as,8ar)-4a-hydroxy-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-1-yl]-3-methylpent-2-en-1-yl]-2,3-dimethylpurin-6-one)

3D PDB for NP0161135 (7-[(2e)-5-[(1s,2r,4as,8ar)-4a-hydroxy-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-1-yl]-3-methylpent-2-en-1-yl]-2,3-dimethylpurin-6-one)

SMILES for NP0161135 (7-[(2e)-5-[(1s,2r,4as,8ar)-4a-hydroxy-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-1-yl]-3-methylpent-2-en-1-yl]-2,3-dimethylpurin-6-one)

INCHI for NP0161135 (7-[(2e)-5-[(1s,2r,4as,8ar)-4a-hydroxy-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-1-yl]-3-methylpent-2-en-1-yl]-2,3-dimethylpurin-6-one)

Structure for NP0161135 (7-[(2e)-5-[(1s,2r,4as,8ar)-4a-hydroxy-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-1-yl]-3-methylpent-2-en-1-yl]-2,3-dimethylpurin-6-one)

3D Structure for NP0161135 (7-[(2e)-5-[(1s,2r,4as,8ar)-4a-hydroxy-1,2,5,5-tetramethyl-hexahydro-2h-naphthalen-1-yl]-3-methylpent-2-en-1-yl]-2,3-dimethylpurin-6-one)