NP-MRD: Showing NP-Card for (1s,3ar,3bs,4r,5ar,9ar,9br,11as)-1-[(2r,3s,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-4-hydroxy-3b,6,6,9a,11a-pentamethyl-1h,2h,3h,3ah,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-7-one (NP0250675)

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Record Information

Version

2.0

Created at

2022-09-07 13:35:04 UTC

Updated at

2022-09-07 13:35:04 UTC

NP-MRD ID

NP0250675

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3ar,3bs,4r,5ar,9ar,9br,11as)-1-[(2r,3s,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-4-hydroxy-3b,6,6,9a,11a-pentamethyl-1h,2h,3h,3ah,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-7-one

Description

CHEMBL3038143 belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. (1s,3ar,3bs,4r,5ar,9ar,9br,11as)-1-[(2r,3s,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-4-hydroxy-3b,6,6,9a,11a-pentamethyl-1h,2h,3h,3ah,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-7-one is found in Turraea pubescens. Based on a literature review very few articles have been published on CHEMBL3038143.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072215352D          

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M  END


  Mrv1652309072215352D          

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    2.3387    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4023   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1220   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 27 35  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0250675

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1O[C@H](C[C@H]1[C@@H]1CC[C@@H]2[C@@]1(C)CC[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]21C)[C@@H]1OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O5/c1-27(2)22-16-24(33)31(7)20-10-9-18(17-15-19(35-26(17)34-8)25-28(3,4)36-25)29(20,5)13-11-21(31)30(22,6)14-12-23(27)32/h12,14,17-22,24-26,33H,9-11,13,15-16H2,1-8H3/t17-,18-,19+,20+,21+,22-,24+,25-,26+,29-,30+,31-/m0/s1

> <INCHI_KEY>
PPZXDUFPMKSAJC-SQRKLTNRSA-N

> <FORMULA>
C31H48O5

> <MOLECULAR_WEIGHT>
500.72

> <EXACT_MASS>
500.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
58.08421142103411

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,7R,9R,10S,11R,14S,15S)-14-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-9-hydroxy-2,6,6,10,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-en-5-one

> <JCHEM_LOGP>
5.400341624666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.24896169446155525

> <JCHEM_POLAR_SURFACE_AREA>
68.28999999999999

> <JCHEM_REFRACTIVITY>
140.12469999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,7R,9R,10S,11R,14S,15S)-14-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-9-hydroxy-2,6,6,10,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       7.734   6.539   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.005   5.023   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.454   4.499   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.728   5.364   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.944   4.418   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.424   4.846   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.491   5.957   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.919   4.477   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.440   4.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.216   2.966   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.421   2.970   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.351  -1.043   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.828  -2.491   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.341  -2.124   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.521  -1.452   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    8                                                       
CONECT    8    7    6    9   10                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5   12                                                       
CONECT   12   11    3   13                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   13   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   35                                                  
CONECT   22   21   16   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   27   21   36                                             
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₈O₅

Average Mass

500.7200 Da

Monoisotopic Mass

500.35017 Da

IUPAC Name

(1R,2R,7R,9R,10S,11R,14S,15S)-14-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-9-hydroxy-2,6,6,10,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-en-5-one

Traditional Name

(1R,2R,7R,9R,10S,11R,14S,15S)-14-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-9-hydroxy-2,6,6,10,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-en-5-one

CAS Registry Number

Not Available

SMILES

CO[C@@H]1O[C@H](C[C@H]1[C@@H]1CC[C@@H]2[C@@]1(C)CC[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]21C)[C@@H]1OC1(C)C

InChI Identifier

InChI=1S/C31H48O5/c1-27(2)22-16-24(33)31(7)20-10-9-18(17-15-19(35-26(17)34-8)25-28(3,4)36-25)29(20,5)13-11-21(31)30(22,6)14-12-23(27)32/h12,14,17-22,24-26,33H,9-11,13,15-16H2,1-8H3/t17-,18-,19+,20+,21+,22-,24+,25-,26+,29-,30+,31-/m0/s1

InChI Key

PPZXDUFPMKSAJC-SQRKLTNRSA-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
Turraea pubescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Androgen-skeleton
Androstane-skeleton
3-oxo-delta-1-steroid
3-oxosteroid
Hydroxysteroid
Oxosteroid
7-hydroxysteroid
3-oxo-5-alpha-steroid
Steroid
Delta-1-steroid
Cyclohexenone
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Cyclic ketone
Ketone
Oxacycle
Organoheterocyclic compound
Acetal
Dialkyl ether
Oxirane
Ether
Organic oxide
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen 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	5.4	ChemAxon
pKa (Strongest Basic)	-0.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.29 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	140.12 m³·mol⁻¹	ChemAxon
Polarizability	58.08 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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

30842944

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73357327

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,3bs,4r,5ar,9ar,9br,11as)-1-[(2r,3s,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-4-hydroxy-3b,6,6,9a,11a-pentamethyl-1h,2h,3h,3ah,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-7-one (NP0250675)

MOL for NP0250675 ((1s,3ar,3bs,4r,5ar,9ar,9br,11as)-1-[(2r,3s,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-4-hydroxy-3b,6,6,9a,11a-pentamethyl-1h,2h,3h,3ah,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D MOL for NP0250675 ((1s,3ar,3bs,4r,5ar,9ar,9br,11as)-1-[(2r,3s,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-4-hydroxy-3b,6,6,9a,11a-pentamethyl-1h,2h,3h,3ah,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D SDF for NP0250675 ((1s,3ar,3bs,4r,5ar,9ar,9br,11as)-1-[(2r,3s,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-4-hydroxy-3b,6,6,9a,11a-pentamethyl-1h,2h,3h,3ah,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D-SDF for NP0250675 ((1s,3ar,3bs,4r,5ar,9ar,9br,11as)-1-[(2r,3s,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-4-hydroxy-3b,6,6,9a,11a-pentamethyl-1h,2h,3h,3ah,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

PDB for NP0250675 ((1s,3ar,3bs,4r,5ar,9ar,9br,11as)-1-[(2r,3s,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-4-hydroxy-3b,6,6,9a,11a-pentamethyl-1h,2h,3h,3ah,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D PDB for NP0250675 ((1s,3ar,3bs,4r,5ar,9ar,9br,11as)-1-[(2r,3s,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-4-hydroxy-3b,6,6,9a,11a-pentamethyl-1h,2h,3h,3ah,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

SMILES for NP0250675 ((1s,3ar,3bs,4r,5ar,9ar,9br,11as)-1-[(2r,3s,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-4-hydroxy-3b,6,6,9a,11a-pentamethyl-1h,2h,3h,3ah,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

INCHI for NP0250675 ((1s,3ar,3bs,4r,5ar,9ar,9br,11as)-1-[(2r,3s,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-4-hydroxy-3b,6,6,9a,11a-pentamethyl-1h,2h,3h,3ah,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

Structure for NP0250675 ((1s,3ar,3bs,4r,5ar,9ar,9br,11as)-1-[(2r,3s,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-4-hydroxy-3b,6,6,9a,11a-pentamethyl-1h,2h,3h,3ah,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)

3D Structure for NP0250675 ((1s,3ar,3bs,4r,5ar,9ar,9br,11as)-1-[(2r,3s,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-4-hydroxy-3b,6,6,9a,11a-pentamethyl-1h,2h,3h,3ah,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-7-one)