NP-MRD: Showing NP-Card for (2r,2's,4'as,5'r,5''s,6'r,8'r,8'ar)-5''-(furan-3-yl)-2',8'-dihydroxy-6'-methyl-2''-oxo-hexahydro-2'h-dispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a-ylmethyl acetate (NP0221266)

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Record Information

Version

2.0

Created at

2022-09-05 22:47:31 UTC

Updated at

2022-09-05 22:47:31 UTC

NP-MRD ID

NP0221266

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,2's,4'as,5'r,5''s,6'r,8'r,8'ar)-5''-(furan-3-yl)-2',8'-dihydroxy-6'-methyl-2''-oxo-hexahydro-2'h-dispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a-ylmethyl acetate

Description

[(2R,2'S,4'aS,5'R,5''S,6'R,8'R,8'aR)-5''-(furan-3-yl)-2',8'-dihydroxy-6'-methyl-2''-oxo-octahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolane]-8'a-yl]methyl acetate belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. (2r,2's,4'as,5'r,5''s,6'r,8'r,8'ar)-5''-(furan-3-yl)-2',8'-dihydroxy-6'-methyl-2''-oxo-hexahydro-2'h-dispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a-ylmethyl acetate is found in Teucrium montbretii. Based on a literature review very few articles have been published on [(2R,2'S,4'aS,5'R,5''S,6'R,8'R,8'aR)-5''-(furan-3-yl)-2',8'-dihydroxy-6'-methyl-2''-oxo-octahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolane]-8'a-yl]methyl acetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062200472D          

 30 34  0  0  1  0            999 V2000
    3.8474    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    2.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764    3.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    2.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224    2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    1.4128    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7090    1.0407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6630    0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534   -0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    0.1374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7801   -0.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357    0.9611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5874    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    0.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186    1.4924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1132    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285    0.5517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3055   -0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -1.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -1.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208   -0.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    1.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    1.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    2.6847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646    2.3161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4524    2.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009    2.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    2.2365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2276    2.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  6  0  0  0
  7 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END


  Mrv1652309062200472D          

 30 34  0  0  1  0            999 V2000
    3.8474    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234    2.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5764    3.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    2.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8224    2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    1.4128    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7090    1.0407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6630    0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534   -0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0897    0.1374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7801   -0.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357    0.9611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5874    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    0.9151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186    1.4924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1132    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285    0.5517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3055   -0.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188   -1.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2526   -1.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208   -0.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    1.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    1.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415    2.6847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646    2.3161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4524    2.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009    2.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    2.2365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2276    2.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 14  1  6  0  0  0
  7 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0221266

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@@H](O)[C@]2(COC(C)=O)[C@H](CC[C@H](O)[C@]22CO2)[C@@]11C[C@H](OC1=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O8/c1-12-7-18(25)21(10-28-13(2)23)16(3-4-17(24)22(21)11-29-22)20(12)8-15(30-19(20)26)14-5-6-27-9-14/h5-6,9,12,15-18,24-25H,3-4,7-8,10-11H2,1-2H3/t12-,15+,16-,17+,18-,20-,21+,22-/m1/s1

> <INCHI_KEY>
XXWCCBODRGGARI-MOKFWHHHSA-N

> <FORMULA>
C22H28O8

> <MOLECULAR_WEIGHT>
420.458

> <EXACT_MASS>
420.178417862

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.80084983353453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R,2'S,4'aS,5'R,5''S,6'R,8'R,8'aR)-5''-(furan-3-yl)-2',8'-dihydroxy-6'-methyl-2''-oxo-octahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolane]-8'a-yl]methyl acetate

> <JCHEM_LOGP>
0.6487323089999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.61431187118156

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.801991479479053

> <JCHEM_PKA_STRONGEST_BASIC>
-2.869101849922083

> <JCHEM_POLAR_SURFACE_AREA>
118.73

> <JCHEM_REFRACTIVITY>
101.69179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,2'S,4'aS,5'R,5''S,6'R,8'R,8'aR)-5''-(furan-3-yl)-2',8'-dihydroxy-6'-methyl-2''-oxo-hexahydro-2'H-dispiro[oxirane-2,1'-naphthalene-5',3''-oxolane]-8'a-ylmethyl acetate

> <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       7.182   5.527   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.644   5.452   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.809   6.746   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.940   4.082   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.402   4.007   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.698   2.637   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.323   1.943   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.238   0.405   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.526  -0.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.901   0.256   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.190  -0.587   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.987   1.794   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.830   3.083   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.524   1.708   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.035   2.786   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.211   1.266   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.733   1.030   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.437  -0.340   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.742  -1.714   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.835  -2.800   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.205  -2.096   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.959  -0.576   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.428   2.404   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.335   3.490   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.571   5.011   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.121   4.323   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.845   5.523   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.495   5.018   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.784   4.175   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.158   4.869   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12   29                                             
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    6   13   14                                             
CONECT   13   12   14                                                       
CONECT   14   13   12                                                       
CONECT   15    7   16   24   26                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   18                                                       
CONECT   23   17   24                                                       
CONECT   24   23   15   25                                                  
CONECT   25   24                                                            
CONECT   26   15   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28    6   30                                                  
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

View in JSmol

Synonyms

Value	Source
[(2R,2's,4'AS,5'r,5''s,6'r,8'r,8'ar)-5''-(furan-3-yl)-2',8'-dihydroxy-6'-methyl-2''-oxo-octahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolane]-8'a-yl]methyl acetic acid	Generator

Chemical Formula

C₂₂H₂₈O₈

Average Mass

420.4580 Da

Monoisotopic Mass

420.17842 Da

IUPAC Name

[(2R,2'S,4'aS,5'R,5''S,6'R,8'R,8'aR)-5''-(furan-3-yl)-2',8'-dihydroxy-6'-methyl-2''-oxo-octahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolane]-8'a-yl]methyl acetate

Traditional Name

(2R,2'S,4'aS,5'R,5''S,6'R,8'R,8'aR)-5''-(furan-3-yl)-2',8'-dihydroxy-6'-methyl-2''-oxo-hexahydro-2'H-dispiro[oxirane-2,1'-naphthalene-5',3''-oxolane]-8'a-ylmethyl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@@H](O)[C@]2(COC(C)=O)[C@H](CC[C@H](O)[C@]22CO2)[C@@]11C[C@H](OC1=O)C1=COC=C1

InChI Identifier

InChI=1S/C22H28O8/c1-12-7-18(25)21(10-28-13(2)23)16(3-4-17(24)22(21)11-29-22)20(12)8-15(30-19(20)26)14-5-6-27-9-14/h5-6,9,12,15-18,24-25H,3-4,7-8,10-11H2,1-2H3/t12-,15+,16-,17+,18-,20-,21+,22-/m1/s1

InChI Key

XXWCCBODRGGARI-MOKFWHHHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Teucrium montbretii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Gamma butyrolactone
Cyclic alcohol
Furan
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Ether
Oxirane
Dialkyl ether
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
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	0.65	ChemAxon
pKa (Strongest Acidic)	13.8	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	118.73 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.69 m³·mol⁻¹	ChemAxon
Polarizability	42.8 Å³	ChemAxon
Number of Rings	5	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

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

162873277

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,2's,4'as,5'r,5''s,6'r,8'r,8'ar)-5''-(furan-3-yl)-2',8'-dihydroxy-6'-methyl-2''-oxo-hexahydro-2'h-dispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a-ylmethyl acetate (NP0221266)

MOL for NP0221266 ((2r,2's,4'as,5'r,5''s,6'r,8'r,8'ar)-5''-(furan-3-yl)-2',8'-dihydroxy-6'-methyl-2''-oxo-hexahydro-2'h-dispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a-ylmethyl acetate)

3D MOL for NP0221266 ((2r,2's,4'as,5'r,5''s,6'r,8'r,8'ar)-5''-(furan-3-yl)-2',8'-dihydroxy-6'-methyl-2''-oxo-hexahydro-2'h-dispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a-ylmethyl acetate)

3D SDF for NP0221266 ((2r,2's,4'as,5'r,5''s,6'r,8'r,8'ar)-5''-(furan-3-yl)-2',8'-dihydroxy-6'-methyl-2''-oxo-hexahydro-2'h-dispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a-ylmethyl acetate)

3D-SDF for NP0221266 ((2r,2's,4'as,5'r,5''s,6'r,8'r,8'ar)-5''-(furan-3-yl)-2',8'-dihydroxy-6'-methyl-2''-oxo-hexahydro-2'h-dispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a-ylmethyl acetate)

PDB for NP0221266 ((2r,2's,4'as,5'r,5''s,6'r,8'r,8'ar)-5''-(furan-3-yl)-2',8'-dihydroxy-6'-methyl-2''-oxo-hexahydro-2'h-dispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a-ylmethyl acetate)

3D PDB for NP0221266 ((2r,2's,4'as,5'r,5''s,6'r,8'r,8'ar)-5''-(furan-3-yl)-2',8'-dihydroxy-6'-methyl-2''-oxo-hexahydro-2'h-dispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a-ylmethyl acetate)

SMILES for NP0221266 ((2r,2's,4'as,5'r,5''s,6'r,8'r,8'ar)-5''-(furan-3-yl)-2',8'-dihydroxy-6'-methyl-2''-oxo-hexahydro-2'h-dispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a-ylmethyl acetate)

INCHI for NP0221266 ((2r,2's,4'as,5'r,5''s,6'r,8'r,8'ar)-5''-(furan-3-yl)-2',8'-dihydroxy-6'-methyl-2''-oxo-hexahydro-2'h-dispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a-ylmethyl acetate)

Structure for NP0221266 ((2r,2's,4'as,5'r,5''s,6'r,8'r,8'ar)-5''-(furan-3-yl)-2',8'-dihydroxy-6'-methyl-2''-oxo-hexahydro-2'h-dispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a-ylmethyl acetate)

3D Structure for NP0221266 ((2r,2's,4'as,5'r,5''s,6'r,8'r,8'ar)-5''-(furan-3-yl)-2',8'-dihydroxy-6'-methyl-2''-oxo-hexahydro-2'h-dispiro[oxirane-2,1'-naphthalene-5',3''-oxolan]-8'a-ylmethyl acetate)