NP-MRD: Showing NP-Card for (4as,8as)-5-{2-[(4ar,8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl}-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalene (NP0262641)

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Record Information

Version

2.0

Created at

2022-09-08 05:32:32 UTC

Updated at

2022-09-08 05:32:32 UTC

NP-MRD ID

NP0262641

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4as,8as)-5-{2-[(4ar,8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl}-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalene

Description

(4AR,8aS)-8-{2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-4,4,7,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on (4aR,8aS)-8-{2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-4,4,7,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082207322D          

 30 33  0  0  1  0            999 V2000
    2.8579    2.4750    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


  Mrv1652309082207322D          

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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
  2 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0262641

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(CCC2=C(C)CC[C@@H]3C(C)(C)CCC[C@]23C)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1

> <INCHI_IDENTIFIER>
InChI=1S/C30H50/c1-21-11-15-25-27(3,4)17-9-19-29(25,7)23(21)13-14-24-22(2)12-16-26-28(5,6)18-10-20-30(24,26)8/h25-26H,9-20H2,1-8H3/t25-,26+,29-,30-/m1/s1

> <INCHI_KEY>
ZZGUCDDZQIFCSE-QUKNIHFLSA-N

> <FORMULA>
C30H50

> <MOLECULAR_WEIGHT>
410.73

> <EXACT_MASS>
410.39125161

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
53.07658361155715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,8aS)-8-{2-[(4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-4,4,7,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene

> <JCHEM_LOGP>
8.893825763333336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
132.76260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,8aS)-5-{2-[(4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl}-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalene

> <JCHEM_VEBER_RULE>
1

$$$$

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       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.346  12.730   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.326  12.730   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.659   0.360   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.680   0.360   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    6   11   19                                             
CONECT   19   18                                                            
CONECT   20    3   21   22   28                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   20   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29    2                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀

Average Mass

410.7300 Da

Monoisotopic Mass

410.39125 Da

IUPAC Name

(4aS,8aS)-8-{2-[(4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl}-4,4,7,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene

Traditional Name

(4aS,8aS)-5-{2-[(4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl}-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalene

CAS Registry Number

Not Available

SMILES

CC1=C(CCC2=C(C)CC[C@@H]3C(C)(C)CCC[C@]23C)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1

InChI Identifier

InChI=1S/C30H50/c1-21-11-15-25-27(3,4)17-9-19-29(25,7)23(21)13-14-24-22(2)12-16-26-28(5,6)18-10-20-30(24,26)8/h25-26H,9-20H2,1-8H3/t25-,26+,29-,30-/m1/s1

InChI Key

ZZGUCDDZQIFCSE-QUKNIHFLSA-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 triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	8.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	132.76 m³·mol⁻¹	ChemAxon
Polarizability	53.08 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

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

163074270

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4as,8as)-5-{2-[(4ar,8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl}-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalene (NP0262641)

MOL for NP0262641 ((4as,8as)-5-{2-[(4ar,8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl}-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalene)

3D MOL for NP0262641 ((4as,8as)-5-{2-[(4ar,8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl}-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalene)

3D SDF for NP0262641 ((4as,8as)-5-{2-[(4ar,8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl}-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalene)

3D-SDF for NP0262641 ((4as,8as)-5-{2-[(4ar,8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl}-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalene)

PDB for NP0262641 ((4as,8as)-5-{2-[(4ar,8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl}-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalene)

3D PDB for NP0262641 ((4as,8as)-5-{2-[(4ar,8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl}-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalene)

SMILES for NP0262641 ((4as,8as)-5-{2-[(4ar,8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl}-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalene)

INCHI for NP0262641 ((4as,8as)-5-{2-[(4ar,8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl}-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalene)

Structure for NP0262641 ((4as,8as)-5-{2-[(4ar,8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl}-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalene)

3D Structure for NP0262641 ((4as,8as)-5-{2-[(4ar,8as)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl}-1,1,4a,6-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalene)