NP-MRD: Showing NP-Card for (1s,3ar,5ar,7r,8s,9ar,9br,11ar)-1-[(2r,3r)-2,3-dihydroxy-4-(3-methyl-2-oxo-5,6-dihydropyran-4-yl)butan-2-yl]-3a,7,8-trihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,11-dione (NP0190339)

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Record Information

Version

2.0

Created at

2022-09-04 06:59:08 UTC

Updated at

2022-09-04 06:59:08 UTC

NP-MRD ID

NP0190339

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(1R,2R,4S,5R,7R,11R,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-4-yl)butan-2-yl]-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-ene-8,16-dione belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s,3ar,5ar,7r,8s,9ar,9br,11ar)-1-[(2r,3r)-2,3-dihydroxy-4-(3-methyl-2-oxo-5,6-dihydropyran-4-yl)butan-2-yl]-3a,7,8-trihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,11-dione is found in Ajuga taiwanensis. Based on a literature review very few articles have been published on (1R,2R,4S,5R,7R,11R,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-4-yl)butan-2-yl]-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-ene-8,16-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042208592D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309042208592D          

 38 42  0  0  1  0            999 V2000
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    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    2.1710   -5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646   -6.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -6.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365   -5.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807   -5.6333    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  6  0  0  0
 10  7  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 17  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 15  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 10 32  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  1  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0190339

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(C[C@@H](O)[C@](C)(O)[C@H]2CC[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC(=O)[C@]23C)CCOC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O9/c1-14-15(6-8-38-25(14)35)9-24(34)28(4,36)22-5-7-29(37)17-10-19(30)18-11-20(31)21(32)13-26(18,2)16(17)12-23(33)27(22,29)3/h10,16,18,20-22,24,31-32,34,36-37H,5-9,11-13H2,1-4H3/t16-,18-,20+,21-,22-,24+,26+,27-,28+,29+/m0/s1

> <INCHI_KEY>
BAJIQQWOCGWZAY-LYUHEGIFSA-N

> <FORMULA>
C29H40O9

> <MOLECULAR_WEIGHT>
532.63

> <EXACT_MASS>
532.267232868

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
56.43833404567175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.3488624239999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.660269855436834

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.172801071860949

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1532963050916054

> <JCHEM_POLAR_SURFACE_AREA>
161.58999999999997

> <JCHEM_REFRACTIVITY>
137.6196

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       1.366  -8.084   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.947  -9.510   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       4.417  -8.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.837  -7.079   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.312  -6.868   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.566  -4.918   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.998  -6.808   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.736  -7.323   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.053 -11.147   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.107 -12.363   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.582 -12.153   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.001 -10.726   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.524 -10.515   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4   34                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   32                                             
CONECT   14   13                                                            
CONECT   15   13   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   19   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   15   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   10   13   33                                             
CONECT   33   32                                                            
CONECT   34    3   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36    2   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀O₉

Average Mass

532.6300 Da

Monoisotopic Mass

532.26723 Da

IUPAC Name

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1=C(C[C@@H](O)[C@](C)(O)[C@H]2CC[C@@]3(O)C4=CC(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC(=O)[C@]23C)CCOC1=O

InChI Identifier

InChI=1S/C29H40O9/c1-14-15(6-8-38-25(14)35)9-24(34)28(4,36)22-5-7-29(37)17-10-19(30)18-11-20(31)21(32)13-26(18,2)16(17)12-23(33)27(22,29)3/h10,16,18,20-22,24,31-32,34,36-37H,5-9,11-13H2,1-4H3/t16-,18-,20+,21-,22-,24+,26+,27-,28+,29+/m0/s1

InChI Key

BAJIQQWOCGWZAY-LYUHEGIFSA-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 taiwanensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cholesterol-skeleton
Pentahydroxy bile acid, alcohol, or derivatives
Cholestane-skeleton
Ecdysteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
22-hydroxysteroid
Steroid lactone
20-hydroxysteroid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
2-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
12-oxosteroid
Oxosteroid
3-beta-hydroxysteroid
6-oxosteroid
Steroid
Delta-7-steroid
Dihydropyranone
Cyclohexenone
Pyran
Enoate ester
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Ketone
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Oxacycle
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
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	0.35	ChemAxon
pKa (Strongest Acidic)	13.17	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	137.62 m³·mol⁻¹	ChemAxon
Polarizability	56.44 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

162874143

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,7r,8s,9ar,9br,11ar)-1-[(2r,3r)-2,3-dihydroxy-4-(3-methyl-2-oxo-5,6-dihydropyran-4-yl)butan-2-yl]-3a,7,8-trihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,11-dione (NP0190339)

MOL for NP0190339 ((1s,3ar,5ar,7r,8s,9ar,9br,11ar)-1-[(2r,3r)-2,3-dihydroxy-4-(3-methyl-2-oxo-5,6-dihydropyran-4-yl)butan-2-yl]-3a,7,8-trihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,11-dione)

3D MOL for NP0190339 ((1s,3ar,5ar,7r,8s,9ar,9br,11ar)-1-[(2r,3r)-2,3-dihydroxy-4-(3-methyl-2-oxo-5,6-dihydropyran-4-yl)butan-2-yl]-3a,7,8-trihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,11-dione)

3D SDF for NP0190339 ((1s,3ar,5ar,7r,8s,9ar,9br,11ar)-1-[(2r,3r)-2,3-dihydroxy-4-(3-methyl-2-oxo-5,6-dihydropyran-4-yl)butan-2-yl]-3a,7,8-trihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,11-dione)

3D-SDF for NP0190339 ((1s,3ar,5ar,7r,8s,9ar,9br,11ar)-1-[(2r,3r)-2,3-dihydroxy-4-(3-methyl-2-oxo-5,6-dihydropyran-4-yl)butan-2-yl]-3a,7,8-trihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,11-dione)

PDB for NP0190339 ((1s,3ar,5ar,7r,8s,9ar,9br,11ar)-1-[(2r,3r)-2,3-dihydroxy-4-(3-methyl-2-oxo-5,6-dihydropyran-4-yl)butan-2-yl]-3a,7,8-trihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,11-dione)

3D PDB for NP0190339 ((1s,3ar,5ar,7r,8s,9ar,9br,11ar)-1-[(2r,3r)-2,3-dihydroxy-4-(3-methyl-2-oxo-5,6-dihydropyran-4-yl)butan-2-yl]-3a,7,8-trihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,11-dione)

SMILES for NP0190339 ((1s,3ar,5ar,7r,8s,9ar,9br,11ar)-1-[(2r,3r)-2,3-dihydroxy-4-(3-methyl-2-oxo-5,6-dihydropyran-4-yl)butan-2-yl]-3a,7,8-trihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,11-dione)

INCHI for NP0190339 ((1s,3ar,5ar,7r,8s,9ar,9br,11ar)-1-[(2r,3r)-2,3-dihydroxy-4-(3-methyl-2-oxo-5,6-dihydropyran-4-yl)butan-2-yl]-3a,7,8-trihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,11-dione)

Structure for NP0190339 ((1s,3ar,5ar,7r,8s,9ar,9br,11ar)-1-[(2r,3r)-2,3-dihydroxy-4-(3-methyl-2-oxo-5,6-dihydropyran-4-yl)butan-2-yl]-3a,7,8-trihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,11-dione)

3D Structure for NP0190339 ((1s,3ar,5ar,7r,8s,9ar,9br,11ar)-1-[(2r,3r)-2,3-dihydroxy-4-(3-methyl-2-oxo-5,6-dihydropyran-4-yl)butan-2-yl]-3a,7,8-trihydroxy-9a,11a-dimethyl-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h-cyclopenta[a]phenanthrene-5,11-dione)