NP-MRD: Showing NP-Card for (1r)-1-[(2s,4ar,4bs,7r,8as)-2,4b,8,8-tetramethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl]-2-hydroxyethyl acetate (NP0270052)

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Record Information

Version

2.0

Created at

2022-09-08 15:43:47 UTC

Updated at

2022-09-08 15:43:47 UTC

NP-MRD ID

NP0270052

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r)-1-[(2s,4ar,4bs,7r,8as)-2,4b,8,8-tetramethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl]-2-hydroxyethyl acetate

Description

Hythiemoside B belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (1r)-1-[(2s,4ar,4bs,7r,8as)-2,4b,8,8-tetramethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl]-2-hydroxyethyl acetate is found in Wollastonia biflora and Sigesbeckia orientalis. (1r)-1-[(2s,4ar,4bs,7r,8as)-2,4b,8,8-tetramethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl]-2-hydroxyethyl acetate was first documented in 2005 (PMID: 15684525). Based on a literature review a small amount of articles have been published on Hythiemoside B (PMID: 22887919) (PMID: 21411260).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082217432D          

 37 40  0  0  1  0            999 V2000
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  8 37  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309082217432D          

 37 40  0  0  1  0            999 V2000
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    8.2204   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329   -2.2539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4579   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -2.9684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6329   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -2.9684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9829   -3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -2.2539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1579   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0954   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2704   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.5395    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
  8  5  1  6  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  1  0  0  0
 18 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 11  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  8 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0270052

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H](CO)[C@@]1(C)CC[C@@H]2C(CC[C@@H]3C(C)(C)[C@@H](CC[C@@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O9/c1-15(31)35-21(14-30)27(4)10-8-17-16(12-27)6-7-19-26(2,3)20(9-11-28(17,19)5)37-25-24(34)23(33)22(32)18(13-29)36-25/h12,17-25,29-30,32-34H,6-11,13-14H2,1-5H3/t17-,18-,19-,20-,21+,22-,23+,24-,25+,27+,28+/m1/s1

> <INCHI_KEY>
POOFTLXTGZSZGA-AUNXJCHXSA-N

> <FORMULA>
C28H46O9

> <MOLECULAR_WEIGHT>
526.667

> <EXACT_MASS>
526.314183061

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.79777932154125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-[(2S,4aR,4bS,7R,8aS)-2,4b,8,8-tetramethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl]-2-hydroxyethyl acetate

> <JCHEM_LOGP>
1.2632839003333327

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.185745957327764

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208881797587445

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9625839239676965

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
134.79000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(2S,4aR,4bS,7R,8aS)-2,4b,8,8-tetramethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethyl acetate

> <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       1.970   3.473   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.703   1.956   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.256   1.430   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.882   0.966   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.615  -0.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.168  -1.077   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.012  -0.087   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.795  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.615  -2.530   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.565  -0.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.105  -0.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.875   1.127   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.415   1.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.185  -0.206   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.725  -0.206   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.457   1.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.172   0.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.495  -1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.035  -1.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.805  -2.874   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.345  -2.874   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.115  -4.207   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.655  -4.207   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      18.425  -2.874   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      15.345  -5.541   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.115  -6.875   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.805  -5.541   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.035  -6.875   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.035  -4.207   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.495  -4.207   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.725  -2.874   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.185  -2.874   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.415  -1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.645  -2.874   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.875  -1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.105  -2.874   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.565  -2.874   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    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   10   37                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   35                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   33                                                  
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   20   30                                                  
CONECT   30   29                                                            
CONECT   31   18   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   14   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   11   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36    8                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₆O₉

Average Mass

526.6670 Da

Monoisotopic Mass

526.31418 Da

IUPAC Name

(1R)-1-[(2S,4aR,4bS,7R,8aS)-2,4b,8,8-tetramethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl]-2-hydroxyethyl acetate

Traditional Name

(1R)-1-[(2S,4aR,4bS,7R,8aS)-2,4b,8,8-tetramethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H](CO)[C@@]1(C)CC[C@@H]2C(CC[C@@H]3C(C)(C)[C@@H](CC[C@@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1

InChI Identifier

InChI=1S/C28H46O9/c1-15(31)35-21(14-30)27(4)10-8-17-16(12-27)6-7-19-26(2,3)20(9-11-28(17,19)5)37-25-24(34)23(33)22(32)18(13-29)36-25/h12,17-25,29-30,32-34H,6-11,13-14H2,1-5H3/t17-,18-,19-,20-,21+,22-,23+,24-,25+,27+,28+/m1/s1

InChI Key

POOFTLXTGZSZGA-AUNXJCHXSA-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
Melanthera biflora	LOTUS Database	35616633
Sigesbeckia orientalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Abietane diterpenoid
Diterpenoid
Pimarane diterpenoid
Phenanthrene
Hydrophenanthrene
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Alcohol
Organooxygen compound
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	1.26	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	134.79 m³·mol⁻¹	ChemAxon
Polarizability	57.8 Å³	ChemAxon
Number of Rings	4	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

C00031865

Chemspider ID

9378364

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11203296

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Huo L, Jiang Z, Li H, Wang M, Ye X, Ji B, Guo X: Simultaneous determination of seven major diterpenoids in Siegesbeckia pubescens Makino by high-performance liquid chromatography coupled with evaporative light scattering detection. J Sep Sci. 2012 Oct;35(19):2585-91. doi: 10.1002/jssc.201200286. Epub 2012 Aug 9. [PubMed:22887919 ]
Jiang Z, Yu QH, Cheng Y, Guo XJ: Simultaneous quantification of eight major constituents in Herba Siegesbeckiae by liquid chromatography coupled with electrospray ionization time-of-flight tandem mass spectrometry. J Pharm Biomed Anal. 2011 Jun 1;55(3):452-7. doi: 10.1016/j.jpba.2011.02.023. Epub 2011 Feb 24. [PubMed:21411260 ]
Giang PM, Son PT, Otsuka H: ent-pimarane-type diterpenoids from Siegesbeckia orientalis L. Chem Pharm Bull (Tokyo). 2005 Feb;53(2):232-4. doi: 10.1248/cpb.53.232. [PubMed:15684525 ]
LOTUS database [Link]

Showing NP-Card for (1r)-1-[(2s,4ar,4bs,7r,8as)-2,4b,8,8-tetramethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl]-2-hydroxyethyl acetate (NP0270052)

MOL for NP0270052 ((1r)-1-[(2s,4ar,4bs,7r,8as)-2,4b,8,8-tetramethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl]-2-hydroxyethyl acetate)

3D MOL for NP0270052 ((1r)-1-[(2s,4ar,4bs,7r,8as)-2,4b,8,8-tetramethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl]-2-hydroxyethyl acetate)

3D SDF for NP0270052 ((1r)-1-[(2s,4ar,4bs,7r,8as)-2,4b,8,8-tetramethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl]-2-hydroxyethyl acetate)

3D-SDF for NP0270052 ((1r)-1-[(2s,4ar,4bs,7r,8as)-2,4b,8,8-tetramethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl]-2-hydroxyethyl acetate)

PDB for NP0270052 ((1r)-1-[(2s,4ar,4bs,7r,8as)-2,4b,8,8-tetramethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl]-2-hydroxyethyl acetate)

3D PDB for NP0270052 ((1r)-1-[(2s,4ar,4bs,7r,8as)-2,4b,8,8-tetramethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl]-2-hydroxyethyl acetate)

SMILES for NP0270052 ((1r)-1-[(2s,4ar,4bs,7r,8as)-2,4b,8,8-tetramethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl]-2-hydroxyethyl acetate)

INCHI for NP0270052 ((1r)-1-[(2s,4ar,4bs,7r,8as)-2,4b,8,8-tetramethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl]-2-hydroxyethyl acetate)

Structure for NP0270052 ((1r)-1-[(2s,4ar,4bs,7r,8as)-2,4b,8,8-tetramethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl]-2-hydroxyethyl acetate)

3D Structure for NP0270052 ((1r)-1-[(2s,4ar,4bs,7r,8as)-2,4b,8,8-tetramethyl-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl]-2-hydroxyethyl acetate)