NP-MRD: Showing NP-Card for 2-[(1s,2s,4ar,8r,8as)-8-{[(3as,5ar,9s,9as,9bs)-5a,9-dimethyl-3-methylidene-2-oxo-octahydronaphtho[1,2-b]furan-9-yl]oxy}-1-hydroxy-4a,8-dimethyl-octahydronaphthalen-2-yl]prop-2-enal (NP0292181)

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Record Information

Version

2.0

Created at

2022-09-09 23:35:45 UTC

Updated at

2022-09-09 23:35:46 UTC

NP-MRD ID

NP0292181

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(1s,2s,4ar,8r,8as)-8-{[(3as,5ar,9s,9as,9bs)-5a,9-dimethyl-3-methylidene-2-oxo-octahydronaphtho[1,2-b]furan-9-yl]oxy}-1-hydroxy-4a,8-dimethyl-octahydronaphthalen-2-yl]prop-2-enal

Description

(1S,8abeta)-alpha-Methylene-1beta-hydroxy-4aalpha,8-dimethyl-8beta-[[(5aR,3abeta,9abeta,9balpha)-2-oxo-3-methylene-5aalpha,9-dimethyldodecahydronaphtho[1,2-b]furan]-9alpha-yloxy]decahydronaphthalene-2alpha-acetaldehyde belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. 2-[(1s,2s,4ar,8r,8as)-8-{[(3as,5ar,9s,9as,9bs)-5a,9-dimethyl-3-methylidene-2-oxo-octahydronaphtho[1,2-b]furan-9-yl]oxy}-1-hydroxy-4a,8-dimethyl-octahydronaphthalen-2-yl]prop-2-enal is found in Frullania tamarisci. Based on a literature review very few articles have been published on (1S,8abeta)-alpha-Methylene-1beta-hydroxy-4aalpha,8-dimethyl-8beta-[[(5aR,3abeta,9abeta,9balpha)-2-oxo-3-methylene-5aalpha,9-dimethyldodecahydronaphtho[1,2-b]furan]-9alpha-yloxy]decahydronaphthalene-2alpha-acetaldehyde.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102201352D          

 35 39  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309102201352D          

 35 39  0  0  1  0            999 V2000
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    5.1333   -4.8007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3487   -5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0938   -5.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638   -4.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388   -4.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487   -3.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333   -3.9757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8478   -3.5632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3815   -0.9185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6670   -1.3310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6670   -2.1560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  2  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 16 15  1  1  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 31 30  1  6  0  0  0
 25 31  1  0  0  0  0
 32 31  1  1  0  0  0
 16 32  1  0  0  0  0
 21 32  1  0  0  0  0
 33 13  1  6  0  0  0
  8 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0292181

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12CCC[C@](C)(O[C@]3(C)CCC[C@]4(C)CC[C@H]([C@H](O)[C@@H]34)C(=C)C=O)[C@@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O5/c1-18(17-31)20-9-15-27(3)11-7-13-29(5,24(27)22(20)32)35-30(6)14-8-12-28(4)16-10-21-19(2)26(33)34-23(21)25(28)30/h17,20-25,32H,1-2,7-16H2,3-6H3/t20-,21-,22-,23-,24+,25+,27+,28+,29+,30-/m0/s1

> <INCHI_KEY>
BVVIZGNQTGSFKF-DLLVIXNMSA-N

> <FORMULA>
C30H44O5

> <MOLECULAR_WEIGHT>
484.677

> <EXACT_MASS>
484.318874517

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
54.526810381507666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2S,4aR,8R,8aS)-8-{[(3aS,5aR,9S,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-dodecahydronaphtho[1,2-b]furan-9-yl]oxy}-1-hydroxy-4a,8-dimethyl-decahydronaphthalen-2-yl]prop-2-enal

> <JCHEM_LOGP>
4.969224132000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.505285921855595

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0151879377803628

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
135.0631

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2S,4aR,8R,8aS)-8-{[(3aS,5aR,9S,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-octahydronaphtho[1,2-b]furan-9-yl]oxy}-1-hydroxy-4a,8-dimethyl-octahydronaphthalen-2-yl]prop-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       6.044  -4.025   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.044  -2.485   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.711  -1.715   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.377  -2.485   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.378  -1.715   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.378  -0.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.712   0.595   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.045  -0.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.045   1.365   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.379   0.595   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.713  -0.175   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.713  -1.715   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.379  -2.485   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.369  -3.664   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.389  -3.664   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.916  -5.111   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.399  -5.379   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.250  -4.341   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.583  -5.111   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.583  -6.651   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.250  -7.421   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.583  -8.191   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.250  -8.961   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.916  -9.731   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.582  -8.961   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.118  -9.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.642 -10.902   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.212  -8.191   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.672  -8.191   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.118  -6.945   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.582  -7.421   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.916  -6.651   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.045  -1.715   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.712  -2.485   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.712  -4.025   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   33                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   33                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18   32                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   32                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   25   32                                                  
CONECT   32   31   16   21                                                  
CONECT   33   13    8   34                                                  
CONECT   34   33    5   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Value	Source
(1S,8Abeta)-a-methylene-1b-hydroxy-4aalpha,8-dimethyl-8b-[[(5ar,3abeta,9abeta,9balpha)-2-oxo-3-methylene-5aalpha,9-dimethyldodecahydronaphtho[1,2-b]furan]-9a-yloxy]decahydronaphthalene-2a-acetaldehyde	Generator
(1S,8Abeta)-α-methylene-1β-hydroxy-4aalpha,8-dimethyl-8β-[[(5ar,3abeta,9abeta,9balpha)-2-oxo-3-methylene-5aalpha,9-dimethyldodecahydronaphtho[1,2-b]furan]-9α-yloxy]decahydronaphthalene-2α-acetaldehyde	Generator

Chemical Formula

C₃₀H₄₄O₅

Average Mass

484.6770 Da

Monoisotopic Mass

484.31887 Da

IUPAC Name

2-[(1S,2S,4aR,8R,8aS)-8-{[(3aS,5aR,9S,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-dodecahydronaphtho[1,2-b]furan-9-yl]oxy}-1-hydroxy-4a,8-dimethyl-decahydronaphthalen-2-yl]prop-2-enal

Traditional Name

2-[(1S,2S,4aR,8R,8aS)-8-{[(3aS,5aR,9S,9aS,9bS)-5a,9-dimethyl-3-methylidene-2-oxo-octahydronaphtho[1,2-b]furan-9-yl]oxy}-1-hydroxy-4a,8-dimethyl-octahydronaphthalen-2-yl]prop-2-enal

CAS Registry Number

Not Available

SMILES

C[C@]12CCC[C@](C)(O[C@]3(C)CCC[C@]4(C)CC[C@H]([C@H](O)[C@@H]34)C(=C)C=O)[C@@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2

InChI Identifier

InChI=1S/C30H44O5/c1-18(17-31)20-9-15-27(3)11-7-13-29(5,24(27)22(20)32)35-30(6)14-8-12-28(4)16-10-21-19(2)26(33)34-23(21)25(28)30/h17,20-25,32H,1-2,7-16H2,3-6H3/t20-,21-,22-,23-,24+,25+,27+,28+,29+,30-/m0/s1

InChI Key

BVVIZGNQTGSFKF-DLLVIXNMSA-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
Frullania tamarisci	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Eudesmanolides, secoeudesmanolides, and derivatives

Alternative Parents

Substituents

Eudesmanolide
Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Sesquiterpenoid
Naphthofuran
Gamma butyrolactone
Alpha,beta-unsaturated aldehyde
Cyclic alcohol
Enal
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Dialkyl ether
Ether
Aldehyde
Carbonyl group
Alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.97	ChemAxon
pKa (Strongest Acidic)	14.51	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	135.06 m³·mol⁻¹	ChemAxon
Polarizability	54.53 Å³	ChemAxon
Number of Rings	5	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

8895014

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10719675

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(1s,2s,4ar,8r,8as)-8-{[(3as,5ar,9s,9as,9bs)-5a,9-dimethyl-3-methylidene-2-oxo-octahydronaphtho[1,2-b]furan-9-yl]oxy}-1-hydroxy-4a,8-dimethyl-octahydronaphthalen-2-yl]prop-2-enal (NP0292181)

MOL for NP0292181 (2-[(1s,2s,4ar,8r,8as)-8-{[(3as,5ar,9s,9as,9bs)-5a,9-dimethyl-3-methylidene-2-oxo-octahydronaphtho[1,2-b]furan-9-yl]oxy}-1-hydroxy-4a,8-dimethyl-octahydronaphthalen-2-yl]prop-2-enal)

3D MOL for NP0292181 (2-[(1s,2s,4ar,8r,8as)-8-{[(3as,5ar,9s,9as,9bs)-5a,9-dimethyl-3-methylidene-2-oxo-octahydronaphtho[1,2-b]furan-9-yl]oxy}-1-hydroxy-4a,8-dimethyl-octahydronaphthalen-2-yl]prop-2-enal)

3D SDF for NP0292181 (2-[(1s,2s,4ar,8r,8as)-8-{[(3as,5ar,9s,9as,9bs)-5a,9-dimethyl-3-methylidene-2-oxo-octahydronaphtho[1,2-b]furan-9-yl]oxy}-1-hydroxy-4a,8-dimethyl-octahydronaphthalen-2-yl]prop-2-enal)

3D-SDF for NP0292181 (2-[(1s,2s,4ar,8r,8as)-8-{[(3as,5ar,9s,9as,9bs)-5a,9-dimethyl-3-methylidene-2-oxo-octahydronaphtho[1,2-b]furan-9-yl]oxy}-1-hydroxy-4a,8-dimethyl-octahydronaphthalen-2-yl]prop-2-enal)

PDB for NP0292181 (2-[(1s,2s,4ar,8r,8as)-8-{[(3as,5ar,9s,9as,9bs)-5a,9-dimethyl-3-methylidene-2-oxo-octahydronaphtho[1,2-b]furan-9-yl]oxy}-1-hydroxy-4a,8-dimethyl-octahydronaphthalen-2-yl]prop-2-enal)

3D PDB for NP0292181 (2-[(1s,2s,4ar,8r,8as)-8-{[(3as,5ar,9s,9as,9bs)-5a,9-dimethyl-3-methylidene-2-oxo-octahydronaphtho[1,2-b]furan-9-yl]oxy}-1-hydroxy-4a,8-dimethyl-octahydronaphthalen-2-yl]prop-2-enal)

SMILES for NP0292181 (2-[(1s,2s,4ar,8r,8as)-8-{[(3as,5ar,9s,9as,9bs)-5a,9-dimethyl-3-methylidene-2-oxo-octahydronaphtho[1,2-b]furan-9-yl]oxy}-1-hydroxy-4a,8-dimethyl-octahydronaphthalen-2-yl]prop-2-enal)

INCHI for NP0292181 (2-[(1s,2s,4ar,8r,8as)-8-{[(3as,5ar,9s,9as,9bs)-5a,9-dimethyl-3-methylidene-2-oxo-octahydronaphtho[1,2-b]furan-9-yl]oxy}-1-hydroxy-4a,8-dimethyl-octahydronaphthalen-2-yl]prop-2-enal)

Structure for NP0292181 (2-[(1s,2s,4ar,8r,8as)-8-{[(3as,5ar,9s,9as,9bs)-5a,9-dimethyl-3-methylidene-2-oxo-octahydronaphtho[1,2-b]furan-9-yl]oxy}-1-hydroxy-4a,8-dimethyl-octahydronaphthalen-2-yl]prop-2-enal)

3D Structure for NP0292181 (2-[(1s,2s,4ar,8r,8as)-8-{[(3as,5ar,9s,9as,9bs)-5a,9-dimethyl-3-methylidene-2-oxo-octahydronaphtho[1,2-b]furan-9-yl]oxy}-1-hydroxy-4a,8-dimethyl-octahydronaphthalen-2-yl]prop-2-enal)