NP-MRD: Showing NP-Card for (3r,3ar,6ar,8s,9s,9ar,9br)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-octahydro-3ah-azuleno[4,5-b]furan-2-one (NP0318450)

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Record Information

Version

2.0

Created at

2022-09-11 18:57:24 UTC

Updated at

2022-09-11 18:57:24 UTC

NP-MRD ID

NP0318450

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,3ar,6ar,8s,9s,9ar,9br)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-octahydro-3ah-azuleno[4,5-b]furan-2-one

Description

Cynaratriol belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. (3r,3ar,6ar,8s,9s,9ar,9br)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-octahydro-3ah-azuleno[4,5-b]furan-2-one is found in Cynara cardunculus. (3r,3ar,6ar,8s,9s,9ar,9br)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-octahydro-3ah-azuleno[4,5-b]furan-2-one was first documented in 2009 (PMID: 21583563). Based on a literature review very few articles have been published on Cynaratriol (PMID: 33800407).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   -1.5857    2.5678    1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    1.9622    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729    2.4678    0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456    1.3795    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    0.3456   -0.1772 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4567   -0.6251   -0.2417 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0110   -1.7818   -0.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -1.6921   -0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796   -2.3810   -1.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7615   -0.6074    0.0416 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9653   -0.0251   -0.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205   -1.2165    1.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9554   -0.2068    2.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -0.1645   -1.0459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6469   -1.3489   -1.2042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4030   -1.2478   -2.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849   -1.2207   -0.0603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1674   -2.0416    0.9942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616    0.2291    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014    0.9395   -0.4901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6226    2.2760    1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122    3.3312    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862    3.4364    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463    2.5915   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    1.7862    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    0.9738    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237    0.7857   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108   -0.9404    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0175    0.8316    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -1.9495    1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856   -1.7687    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406   -0.0151    2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    0.0949   -2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1190   -2.3127   -1.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9274   -2.2051   -2.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6623   -1.1399   -3.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029   -0.3807   -2.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6339   -1.5032   -0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320   -1.6739    1.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3539    0.2676    1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571    0.7168    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490    1.4651   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 14  1  0
 14  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 10  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
 14 15  1  0
  5  6  1  0
  2 20  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
 15 34  1  1
 17 38  1  6
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  6
 14 33  1  6
  6 28  1  1
 11 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
  5 27  1  6
  4 25  1  0
  4 26  1  0
  3 23  1  0
  3 24  1  0
  1 21  1  0
  1 22  1  0
M  END


  Mrv1652309112220572D          

 20 22  0  0  1  0            999 V2000
    1.8651    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    0.4710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6659   -0.1740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1204   -0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157   -0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607   -1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    0.1811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7757    0.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3294    0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822    1.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.1740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3864   -0.8625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6763   -1.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912   -0.6430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9461   -1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    0.4710    0.0000 C   0  0  1  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  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14  6  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 20 19  1  1  0  0  0
  2 20  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318450

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@@H](O)C[C@@H]2[C@H]1[C@H]1OC(=O)[C@](O)(CO)[C@@H]1CCC2=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-13,16-17,19H,1,3-6H2,2H3/t8-,9+,10-,11+,12+,13+,15+/m1/s1

> <INCHI_KEY>
OHBHGGYGWZIWCX-UOHBJPFUSA-N

> <FORMULA>
C15H22O5

> <MOLECULAR_WEIGHT>
282.336

> <EXACT_MASS>
282.146723808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.46617014266991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,3aR,6aR,8S,9S,9aR,9bR)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-dodecahydroazuleno[4,5-b]furan-2-one

> <JCHEM_LOGP>
-0.01415802566666749

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.644242028020482

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.361840983359809

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8316259821793404

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
71.0589

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3aR,6aR,8S,9S,9aR,9bR)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-octahydro-3aH-azuleno[4,5-b]furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       3.482   3.341   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.686   2.381   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.073   3.049   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.461   2.381   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.803   0.879   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.843  -0.325   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.691  -1.610   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.176  -1.200   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.380  -2.161   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.245   0.338   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.781   0.446   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.948   1.708   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.113   3.002   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.303  -0.325   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.455  -1.610   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.996  -3.052   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.970  -1.200   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.766  -2.161   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.901   0.338   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.343   0.879   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    5   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    6   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19    2   14                                                  
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O₅

Average Mass

282.3360 Da

Monoisotopic Mass

282.14672 Da

IUPAC Name

(3R,3aR,6aR,8S,9S,9aR,9bR)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-dodecahydroazuleno[4,5-b]furan-2-one

Traditional Name

(3R,3aR,6aR,8S,9S,9aR,9bR)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-octahydro-3aH-azuleno[4,5-b]furan-2-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@@H](O)C[C@@H]2[C@H]1[C@H]1OC(=O)[C@](O)(CO)[C@@H]1CCC2=C

InChI Identifier

InChI=1S/C15H22O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-13,16-17,19H,1,3-6H2,2H3/t8-,9+,10-,11+,12+,13+,15+/m1/s1

InChI Key

OHBHGGYGWZIWCX-UOHBJPFUSA-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
Cynara cardunculus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Guaianolides and derivatives

Alternative Parents

Substituents

Guaianolide-skeleton
Guaiane sesquiterpenoid
Sesquiterpenoid
Gamma butyrolactone
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
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	-0.014	ChemAxon
pKa (Strongest Acidic)	11.36	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	71.06 m³·mol⁻¹	ChemAxon
Polarizability	29.47 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00020855

Chemspider ID

24742828

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12149911

PDB ID

Not Available

ChEBI ID

156174

Good Scents ID

Not Available

References

General References

Morlock GE, Heil J, Bardot V, Lenoir L, Cotte C, Dubourdeaux M: Effect-Directed Profiling of 17 Different Fortified Plant Extracts by High-Performance Thin-Layer Chromatography Combined with Six Planar Assays and High-Resolution Mass Spectrometry. Molecules. 2021 Mar 8;26(5):1468. doi: 10.3390/molecules26051468. [PubMed:33800407 ]
Lopez-Rodriguez M, P Garcia V, Zater H, Benayache S, Benayache F: Cynaratriol, a sesquiterpene lactone from Centaurea musimomum. Acta Crystallogr Sect E Struct Rep Online. 2009 Jul 15;65(Pt 8):o1867-8. doi: 10.1107/S1600536809026701. [PubMed:21583563 ]
LOTUS database [Link]

Showing NP-Card for (3r,3ar,6ar,8s,9s,9ar,9br)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-octahydro-3ah-azuleno[4,5-b]furan-2-one (NP0318450)

MOL for NP0318450 ((3r,3ar,6ar,8s,9s,9ar,9br)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-octahydro-3ah-azuleno[4,5-b]furan-2-one)

3D MOL for NP0318450 ((3r,3ar,6ar,8s,9s,9ar,9br)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-octahydro-3ah-azuleno[4,5-b]furan-2-one)

3D SDF for NP0318450 ((3r,3ar,6ar,8s,9s,9ar,9br)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-octahydro-3ah-azuleno[4,5-b]furan-2-one)

3D-SDF for NP0318450 ((3r,3ar,6ar,8s,9s,9ar,9br)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-octahydro-3ah-azuleno[4,5-b]furan-2-one)

PDB for NP0318450 ((3r,3ar,6ar,8s,9s,9ar,9br)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-octahydro-3ah-azuleno[4,5-b]furan-2-one)

3D PDB for NP0318450 ((3r,3ar,6ar,8s,9s,9ar,9br)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-octahydro-3ah-azuleno[4,5-b]furan-2-one)

SMILES for NP0318450 ((3r,3ar,6ar,8s,9s,9ar,9br)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-octahydro-3ah-azuleno[4,5-b]furan-2-one)

INCHI for NP0318450 ((3r,3ar,6ar,8s,9s,9ar,9br)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-octahydro-3ah-azuleno[4,5-b]furan-2-one)

Structure for NP0318450 ((3r,3ar,6ar,8s,9s,9ar,9br)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-octahydro-3ah-azuleno[4,5-b]furan-2-one)

3D Structure for NP0318450 ((3r,3ar,6ar,8s,9s,9ar,9br)-3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-octahydro-3ah-azuleno[4,5-b]furan-2-one)