NP-MRD: Showing NP-Card for (1s,3r,4as,6s,6as,7r,8s,10as,10bs)-1-(acetyloxy)-7,8-dihydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-octahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolan]-6-yl benzoate (NP0304620)

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Record Information

Version

2.0

Created at

2022-09-10 19:51:06 UTC

Updated at

2022-09-10 19:51:07 UTC

NP-MRD ID

NP0304620

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,4as,6s,6as,7r,8s,10as,10bs)-1-(acetyloxy)-7,8-dihydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-octahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolan]-6-yl benzoate

Description

(1S,3R,4aS,6S,6aS,7R,8S,10aS,10bS)-1-(acetyloxy)-7,8-dihydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-dodecahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolane]-6-yl benzoate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Based on a literature review very few articles have been published on (1S,3R,4aS,6S,6aS,7R,8S,10aS,10bS)-1-(acetyloxy)-7,8-dihydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-dodecahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolane]-6-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102221512D          

 38 42  0  0  1  0            999 V2000
   -0.3994    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119    0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369    0.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3994   -0.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119   -0.8739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6369   -0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494   -1.5884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5343   -2.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189   -2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189   -1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9864   -0.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343   -0.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369   -2.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3994   -1.5884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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  7 12  1  0  0  0  0
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 29 37  1  0  0  0  0
  5 37  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309102221512D          

 38 42  0  0  1  0            999 V2000
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    0.8381   -0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756   -1.5884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9006   -1.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631   -2.3029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3627   -2.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919   -3.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3994   -1.5884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0131   -0.8739    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
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  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  2  0  0  0  0
 10 12  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 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  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 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  6  0  0  0
 32 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 29 37  1  0  0  0  0
  5 37  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0304620

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@@]2(COC(=O)C2)O[C@@]2(C)C[C@H](OC(=O)C3=CC=CC=C3)[C@]3(C)[C@H](CC[C@H](O)[C@]3(C)O)[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O9/c1-17(30)36-22-14-29(15-23(32)35-16-29)38-25(2)13-21(37-24(33)18-9-7-6-8-10-18)27(4)19(26(22,25)3)11-12-20(31)28(27,5)34/h6-10,19-22,31,34H,11-16H2,1-5H3/t19-,20+,21+,22+,25+,26+,27+,28+,29-/m1/s1

> <INCHI_KEY>
BRKXSFGVJFNJSV-DROZPZMISA-N

> <FORMULA>
C29H38O9

> <MOLECULAR_WEIGHT>
530.614

> <EXACT_MASS>
530.251582804

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.13196382890692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,4aS,6S,6aS,7R,8S,10aS,10bS)-1-(acetyloxy)-7,8-dihydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-dodecahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolane]-6-yl benzoate

> <JCHEM_LOGP>
2.194880881666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.917926589290662

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.435795278701633

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240428822368121

> <JCHEM_POLAR_SURFACE_AREA>
128.59

> <JCHEM_REFRACTIVITY>
133.95250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4aS,6S,6aS,7R,8S,10aS,10bS)-1-(acetyloxy)-7,8-dihydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-octahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolane]-6-yl benzoate

> <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      -0.746   2.370   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.516   1.036   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.056   1.036   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.746  -0.298   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.516  -1.631   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.056  -1.631   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.826  -2.965   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.731  -4.211   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.195  -3.735   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.195  -2.195   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.441  -1.290   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.731  -1.719   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.056  -4.299   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.516  -4.299   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.286  -5.632   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.746  -5.632   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.794  -5.632   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.564  -6.966   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.794  -8.300   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.746  -8.300   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.564  -9.633   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.104  -9.633   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.874 -10.967   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.104 -12.301   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.564 -12.301   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.794 -10.967   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.564  -4.299   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.334  -5.632   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.794  -2.965   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.564  -1.631   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.104  -1.631   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.874  -2.965   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.414  -2.965   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.104  -4.299   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.410  -5.115   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.158  -5.838   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.746  -2.965   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.024  -1.631   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   37                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12   13                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    7                                                       
CONECT   13    7   14                                                       
CONECT   14   13   15   16   37                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   17   28   29   34                                             
CONECT   28   27                                                            
CONECT   29   27   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   27   35   36                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   29    5   14   38                                             
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Value	Source
(1S,3R,4AS,6S,6as,7R,8S,10as,10BS)-1-(acetyloxy)-7,8-dihydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-dodecahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolane]-6-yl benzoic acid	Generator

Chemical Formula

C₂₉H₃₈O₉

Average Mass

530.6140 Da

Monoisotopic Mass

530.25158 Da

IUPAC Name

(1S,3R,4aS,6S,6aS,7R,8S,10aS,10bS)-1-(acetyloxy)-7,8-dihydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-dodecahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolane]-6-yl benzoate

Traditional Name

(1S,3R,4aS,6S,6aS,7R,8S,10aS,10bS)-1-(acetyloxy)-7,8-dihydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-octahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolane]-6-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@@]2(COC(=O)C2)O[C@@]2(C)C[C@H](OC(=O)C3=CC=CC=C3)[C@]3(C)[C@H](CC[C@H](O)[C@]3(C)O)[C@@]12C

InChI Identifier

InChI=1S/C29H38O9/c1-17(30)36-22-14-29(15-23(32)35-16-29)38-25(2)13-21(37-24(33)18-9-7-6-8-10-18)27(4)19(26(22,25)3)11-12-20(31)28(27,5)34/h6-10,19-22,31,34H,11-16H2,1-5H3/t19-,20+,21+,22+,25+,26+,27+,28+,29-/m1/s1

InChI Key

BRKXSFGVJFNJSV-DROZPZMISA-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 diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Clerodane diterpenoid
Diterpene lactone
Diterpenoid
Naphthopyran
Benzoate ester
Naphthalene
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Gamma butyrolactone
Benzenoid
Pyran
Oxane
Tertiary alcohol
Tetrahydrofuran
Cyclic alcohol
1,2-diol
Carboxylic acid ester
Secondary alcohol
Lactone
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Ether
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
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	2.19	ChemAxon
pKa (Strongest Acidic)	13.44	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	133.95 m³·mol⁻¹	ChemAxon
Polarizability	55.13 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	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

13890623

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3r,4as,6s,6as,7r,8s,10as,10bs)-1-(acetyloxy)-7,8-dihydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-octahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolan]-6-yl benzoate (NP0304620)

MOL for NP0304620 ((1s,3r,4as,6s,6as,7r,8s,10as,10bs)-1-(acetyloxy)-7,8-dihydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-octahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolan]-6-yl benzoate)

3D MOL for NP0304620 ((1s,3r,4as,6s,6as,7r,8s,10as,10bs)-1-(acetyloxy)-7,8-dihydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-octahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolan]-6-yl benzoate)

3D SDF for NP0304620 ((1s,3r,4as,6s,6as,7r,8s,10as,10bs)-1-(acetyloxy)-7,8-dihydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-octahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolan]-6-yl benzoate)

3D-SDF for NP0304620 ((1s,3r,4as,6s,6as,7r,8s,10as,10bs)-1-(acetyloxy)-7,8-dihydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-octahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolan]-6-yl benzoate)

PDB for NP0304620 ((1s,3r,4as,6s,6as,7r,8s,10as,10bs)-1-(acetyloxy)-7,8-dihydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-octahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolan]-6-yl benzoate)

3D PDB for NP0304620 ((1s,3r,4as,6s,6as,7r,8s,10as,10bs)-1-(acetyloxy)-7,8-dihydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-octahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolan]-6-yl benzoate)

SMILES for NP0304620 ((1s,3r,4as,6s,6as,7r,8s,10as,10bs)-1-(acetyloxy)-7,8-dihydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-octahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolan]-6-yl benzoate)

INCHI for NP0304620 ((1s,3r,4as,6s,6as,7r,8s,10as,10bs)-1-(acetyloxy)-7,8-dihydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-octahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolan]-6-yl benzoate)

Structure for NP0304620 ((1s,3r,4as,6s,6as,7r,8s,10as,10bs)-1-(acetyloxy)-7,8-dihydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-octahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolan]-6-yl benzoate)

3D Structure for NP0304620 ((1s,3r,4as,6s,6as,7r,8s,10as,10bs)-1-(acetyloxy)-7,8-dihydroxy-4a,6a,7,10b-tetramethyl-5'-oxo-octahydrospiro[naphtho[2,1-b]pyran-3,3'-oxolan]-6-yl benzoate)