NP-MRD: Showing NP-Card for (2r,3'r,4'ar,5's,6'r,6'ar,10'ar,10'br)-5'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate (NP0324865)

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Record Information

Version

2.0

Created at

2022-09-12 05:11:48 UTC

Updated at

2022-09-12 05:11:48 UTC

NP-MRD ID

NP0324865

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3'r,4'ar,5's,6'r,6'ar,10'ar,10'br)-5'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate

Description

Scutalpin E belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (2r,3'r,4'ar,5's,6'r,6'ar,10'ar,10'br)-5'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate is found in Scutellaria alpina. (2r,3'r,4'ar,5's,6'r,6'ar,10'ar,10'br)-5'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate was first documented in 2015 (PMID: 26749799). Based on a literature review very few articles have been published on Scutalpin E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122207112D          

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M  END

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M  END


  Mrv1652309122207112D          

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    2.6045   -0.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027   -0.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663    0.7577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6748    0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    1.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681    0.9520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1588    1.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    2.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    1.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518    0.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204    1.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568    1.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794    1.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737    0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3365    0.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8711    0.4028    0.0000 C   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 28  1  1  0  0  0
 26 29  1  0  0  0  0
  8 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 17 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324865

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)O[C@]3(COC(=O)C3)CC[C@]2(C)[C@H]2CCC[C@]3(CO3)[C@]12COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O10/c1-7-17(2)24(33)38-23-22(37-19(4)31)26(6)25(5,11-12-27(39-26)13-21(32)35-14-27)20-9-8-10-28(15-36-28)29(20,23)16-34-18(3)30/h7,20,22-23H,8-16H2,1-6H3/b17-7+/t20-,22+,23+,25-,26+,27-,28+,29+/m1/s1

> <INCHI_KEY>
FDMQUGDKBVYERN-GNLXBOEXSA-N

> <FORMULA>
C29H40O10

> <MOLECULAR_WEIGHT>
548.629

> <EXACT_MASS>
548.262147488

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.296031508874805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3'R,4'aR,5'S,6'R,6'aR,10'aR,10'bR)-5'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-decahydro-1'H-dispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolane]-6'-yl (2E)-2-methylbut-2-enoate

> <JCHEM_LOGP>
2.875880126

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.92634367230592

> <JCHEM_POLAR_SURFACE_AREA>
126.96000000000001

> <JCHEM_REFRACTIVITY>
135.1838

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3'R,4'aR,5'S,6'R,6'aR,10'aR,10'bR)-5'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolane]-6'-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       2.350   9.554   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.412   8.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.978   6.962   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.481   6.599   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.437   5.596   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.934   5.958   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.606   4.369   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.668   3.254   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.165   3.617   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.599   5.094   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.537   6.209   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.040   5.847   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.971   7.687   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.227   2.502   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.662   3.980   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.724   2.865   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.786   1.750   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.352   0.272   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.855  -0.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.793   1.025   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.359  -0.453   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.296   0.662   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.862  -0.815   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.365  -1.178   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.303  -0.063   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.737   1.414   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.260   1.849   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.375   2.911   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.234   1.777   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.030   3.303   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.606   3.890   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.386   2.950   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.590   1.423   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.038   3.536   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.373   3.174   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.908   3.056   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.271   1.559   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.695   0.973   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.959   0.752   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   16   20                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   35   39                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   14   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26   28                                                       
CONECT   28   27   26                                                       
CONECT   29   26    8   22   30                                             
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   17   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   17                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀O₁₀

Average Mass

548.6290 Da

Monoisotopic Mass

548.26215 Da

IUPAC Name

(2R,3'R,4'aR,5'S,6'R,6'aR,10'aR,10'bR)-5'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-decahydro-1'H-dispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolane]-6'-yl (2E)-2-methylbut-2-enoate

Traditional Name

(2R,3'R,4'aR,5'S,6'R,6'aR,10'aR,10'bR)-5'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolane]-6'-yl (2E)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)O[C@]3(COC(=O)C3)CC[C@]2(C)[C@H]2CCC[C@]3(CO3)[C@]12COC(C)=O

InChI Identifier

InChI=1S/C29H40O10/c1-7-17(2)24(33)38-23-22(37-19(4)31)26(6)25(5,11-12-27(39-26)13-21(32)35-14-27)20-9-8-10-28(15-36-28)29(20,23)16-34-18(3)30/h7,20,22-23H,8-16H2,1-6H3/b17-7+/t20-,22+,23+,25-,26+,27-,28+,29+/m1/s1

InChI Key

FDMQUGDKBVYERN-GNLXBOEXSA-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
Scutellaria alpina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Tetracarboxylic acid or derivatives
Naphthalene
Fatty acid ester
Gamma butyrolactone
Fatty acyl
Pyran
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
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	2.88	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	126.96 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	135.18 m³·mol⁻¹	ChemAxon
Polarizability	56.3 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00041116

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

101664505

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bozov P, Girova T, Prisadova N, Hristova Y, Gochev V: Antimicrobial Activity of neo-Clerodane Diterpenoids isolated from Lamiaceae Species against Pathogenic and Food Spoilage Microorganisms. Nat Prod Commun. 2015 Nov;10(11):1797-800. [PubMed:26749799 ]
LOTUS database [Link]

Showing NP-Card for (2r,3'r,4'ar,5's,6'r,6'ar,10'ar,10'br)-5'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate (NP0324865)

MOL for NP0324865 ((2r,3'r,4'ar,5's,6'r,6'ar,10'ar,10'br)-5'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate)

3D MOL for NP0324865 ((2r,3'r,4'ar,5's,6'r,6'ar,10'ar,10'br)-5'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate)

3D SDF for NP0324865 ((2r,3'r,4'ar,5's,6'r,6'ar,10'ar,10'br)-5'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate)

3D-SDF for NP0324865 ((2r,3'r,4'ar,5's,6'r,6'ar,10'ar,10'br)-5'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate)

PDB for NP0324865 ((2r,3'r,4'ar,5's,6'r,6'ar,10'ar,10'br)-5'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate)

3D PDB for NP0324865 ((2r,3'r,4'ar,5's,6'r,6'ar,10'ar,10'br)-5'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate)

SMILES for NP0324865 ((2r,3'r,4'ar,5's,6'r,6'ar,10'ar,10'br)-5'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate)

INCHI for NP0324865 ((2r,3'r,4'ar,5's,6'r,6'ar,10'ar,10'br)-5'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate)

Structure for NP0324865 ((2r,3'r,4'ar,5's,6'r,6'ar,10'ar,10'br)-5'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate)

3D Structure for NP0324865 ((2r,3'r,4'ar,5's,6'r,6'ar,10'ar,10'br)-5'-(acetyloxy)-6'a-[(acetyloxy)methyl]-4'a,10'b-dimethyl-5''-oxo-octahydrodispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolan]-6'-yl (2e)-2-methylbut-2-enoate)