NP-MRD: Showing NP-Card for (1s,3ar,5ar,8s,9ar,9br,11ar)-1-[(1r)-1-[(2r)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-3a,8-dihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,7,11-trione (NP0266917)

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Record Information

Version

2.0

Created at

2022-09-08 11:31:27 UTC

Updated at

2022-09-08 11:31:27 UTC

NP-MRD ID

NP0266917

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3ar,5ar,8s,9ar,9br,11ar)-1-[(1r)-1-[(2r)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-3a,8-dihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,7,11-trione

Description

(1R,2R,4S,7R,11R,14S,15R)-14-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-hydroxyethyl]-4,11-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-ene-5,8,16-trione belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. (1s,3ar,5ar,8s,9ar,9br,11ar)-1-[(1r)-1-[(2r)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-3a,8-dihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,7,11-trione is found in Ajuga reptans. Based on a literature review very few articles have been published on (1R,2R,4S,7R,11R,14S,15R)-14-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-hydroxyethyl]-4,11-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-ene-5,8,16-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082213312D          

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M  END

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M  END


  Mrv1652309082213312D          

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    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444   -3.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  1  0  0  0
 10 12  1  1  0  0  0
 13 10  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 18  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 13 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  1  0  0  0
  9 37  1  0  0  0  0
  3 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0266917

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C(C)C(=O)O[C@H](C1)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)[C@@H](O)C[C@]4(C)[C@H]3CC(=O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,21-22,24,32,35-36H,6-9,11-13H2,1-5H3/t16-,18-,21-,22-,24+,26+,27-,28+,29+/m0/s1

> <INCHI_KEY>
XESXXIRWMOUPNF-LLAOVTOUSA-N

> <FORMULA>
C29H38O8

> <MOLECULAR_WEIGHT>
514.615

> <EXACT_MASS>
514.256668184

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.62529491886909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,7R,11R,14S,15R)-14-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-hydroxyethyl]-4,11-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-5,8,16-trione

> <JCHEM_LOGP>
2.1968795286666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.58001678381175

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.070173041690627

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3409965997444884

> <JCHEM_POLAR_SURFACE_AREA>
138.20000000000002

> <JCHEM_REFRACTIVITY>
134.79349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,7R,11R,14S,15R)-14-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-4,11-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-5,8,16-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       3.107 -12.363   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.053 -11.147   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.472  -9.721   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.947  -9.510   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.001 -10.726   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.366  -8.084   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.159  -7.873   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.312  -6.868   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.837  -7.079   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.998  -6.808   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.566  -4.918   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.736  -7.323   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.417  -8.505   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   37                                                  
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14   35                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   35                                             
CONECT   17   16                                                            
CONECT   18   16   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   22   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   18   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   13   16   36                                             
CONECT   36   35                                                            
CONECT   37    9    3                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₈O₈

Average Mass

514.6150 Da

Monoisotopic Mass

514.25667 Da

IUPAC Name

Traditional Name

(1R,2R,4S,7R,11R,14S,15R)-14-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-4,11-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-5,8,16-trione

CAS Registry Number

Not Available

SMILES

CCC1=C(C)C(=O)O[C@H](C1)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)[C@@H](O)C[C@]4(C)[C@H]3CC(=O)[C@]12C

InChI Identifier

InChI=1S/C29H38O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,21-22,24,32,35-36H,6-9,11-13H2,1-5H3/t16-,18-,21-,22-,24+,26+,27-,28+,29+/m0/s1

InChI Key

XESXXIRWMOUPNF-LLAOVTOUSA-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
Ajuga reptans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Triterpenoid
Withanolide-skeleton
Ecdysteroid
20-hydroxysteroid
3-oxo-delta-7-steroid
3-oxosteroid
2-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
12-oxosteroid
Oxosteroid
3-oxo-5-beta-steroid
6-oxosteroid
Delta-7-steroid
Cyclohexenone
Dihydropyranone
Pyran
Enoate ester
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Alcohol
Organooxygen compound
Carbonyl group
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	2.2	ChemAxon
pKa (Strongest Acidic)	13.07	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	134.79 m³·mol⁻¹	ChemAxon
Polarizability	55.63 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

163081660

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3ar,5ar,8s,9ar,9br,11ar)-1-[(1r)-1-[(2r)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-3a,8-dihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,7,11-trione (NP0266917)

MOL for NP0266917 ((1s,3ar,5ar,8s,9ar,9br,11ar)-1-[(1r)-1-[(2r)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-3a,8-dihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,7,11-trione)

3D MOL for NP0266917 ((1s,3ar,5ar,8s,9ar,9br,11ar)-1-[(1r)-1-[(2r)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-3a,8-dihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,7,11-trione)

3D SDF for NP0266917 ((1s,3ar,5ar,8s,9ar,9br,11ar)-1-[(1r)-1-[(2r)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-3a,8-dihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,7,11-trione)

3D-SDF for NP0266917 ((1s,3ar,5ar,8s,9ar,9br,11ar)-1-[(1r)-1-[(2r)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-3a,8-dihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,7,11-trione)

PDB for NP0266917 ((1s,3ar,5ar,8s,9ar,9br,11ar)-1-[(1r)-1-[(2r)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-3a,8-dihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,7,11-trione)

3D PDB for NP0266917 ((1s,3ar,5ar,8s,9ar,9br,11ar)-1-[(1r)-1-[(2r)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-3a,8-dihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,7,11-trione)

SMILES for NP0266917 ((1s,3ar,5ar,8s,9ar,9br,11ar)-1-[(1r)-1-[(2r)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-3a,8-dihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,7,11-trione)

INCHI for NP0266917 ((1s,3ar,5ar,8s,9ar,9br,11ar)-1-[(1r)-1-[(2r)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-3a,8-dihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,7,11-trione)

Structure for NP0266917 ((1s,3ar,5ar,8s,9ar,9br,11ar)-1-[(1r)-1-[(2r)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-3a,8-dihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,7,11-trione)

3D Structure for NP0266917 ((1s,3ar,5ar,8s,9ar,9br,11ar)-1-[(1r)-1-[(2r)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-3a,8-dihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,7,11-trione)