NP-MRD: Showing NP-Card for 7-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde (NP0276625)

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Record Information

Version

2.0

Created at

2022-09-09 00:51:17 UTC

Updated at

2022-09-09 00:51:17 UTC

NP-MRD ID

NP0276625

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde

Description

Corchoroside A, also known as erizimin or helvetikosid, belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Corchoroside A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, corchoroside a has been detected, but not quantified in, a few different foods, such as green vegetables, herbs and spices, and tea. 7-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde is found in Adonis aestivalis, Corchorus capsularis, Corchorus olitorius, Draba nemorosa, Erysimum canescens, Erysimum cheiranthoides, Erysimum leptophyllum, Erysimum pulchellum and Strophanthus kombe. This could make corchoroside a a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241218022D          

 38 43  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv0541 02241218022D          

 38 43  0  0  0  0            999 V2000
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    3.2842    1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    2.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1091    1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3629    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0603    2.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436   -1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9436   -0.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492   -0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547   -0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547   -1.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492   -2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0603   -2.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0603   -0.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492    0.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 30  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
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 38  1  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0276625

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CC(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3

> <INCHI_KEY>
QBILRDAMJUPXCX-UHFFFAOYSA-N

> <FORMULA>
C29H42O9

> <MOLECULAR_WEIGHT>
534.6384

> <EXACT_MASS>
534.282882942

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
57.94584883728218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
1.045049546666666

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.104915684586707

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182635668719507

> <JCHEM_PKA_STRONGEST_BASIC>
0.26898106528242993

> <JCHEM_POLAR_SURFACE_AREA>
142.75

> <JCHEM_REFRACTIVITY>
135.27579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -4.178  -3.965   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -1.569   0.655   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.148  -0.176   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.148  -1.716   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.569  -0.885   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.873  -1.716   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.873  -3.258   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.569  -3.965   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.148  -3.258   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.148  -4.798   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.156  -3.965   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.461  -3.258   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.461  -1.716   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.156  -0.885   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.156   0.655   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.461   1.364   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.877   0.655   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.877   2.195   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.760  -2.425   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.760  -0.885   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.300  -1.364   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.250  -0.176   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.300   1.126   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.131   2.430   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.535   3.851   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.840   4.798   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.670   2.430   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.144   3.851   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.446   4.679   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.495  -3.205   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.495  -1.686   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.812  -0.926   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.129  -1.686   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.129  -3.205   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.812  -3.965   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.446  -3.965   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -9.446  -0.926   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.812   0.594   0.000  0.00  0.00           C+0
CONECT    1    7   30                                                       
CONECT    2    3                                                            
CONECT    3    2    4                                                       
CONECT    4    3    5    9   14                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    1    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    4    8   10   11                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14    4   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20   23                                             
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20   13   17   19   21                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   17   22   24                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   28                                                       
CONECT   27   24   28                                                       
CONECT   28   26   27   29                                                  
CONECT   29   28                                                            
CONECT   30    1   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   30   34                                                       
CONECT   36   34                                                            
CONECT   37   33                                                            
CONECT   38   32                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Value	Source
Corchorosid a	HMDB
Corchorozide a	HMDB
Deglucoerysimoside	HMDB
Erizimin	HMDB
Erysimin	HMDB
Helvetikosid	HMDB
Korchoroside a	HMDB
Strophanthidin 3-beta-digitoxoside	HMDB
Strophanthidin boivinoside	HMDB
Strophanthidin-beta-D-digitoxosid	HMDB
Corchoroside a	MeSH

Chemical Formula

C₂₉H₄₂O₉

Average Mass

534.6384 Da

Monoisotopic Mass

534.28288 Da

IUPAC Name

5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

Traditional Name

5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC1OC(CC(O)C1O)OC1CCC2(C=O)C3CCC4(C)C(CCC4(O)C3CCC2(O)C1)C1=CC(=O)OC1

InChI Identifier

InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3

InChI Key

QBILRDAMJUPXCX-UHFFFAOYSA-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
Adonis aestivalis	LOTUS Database	35616633
Corchorus capsularis	LOTUS Database	35616633
Corchorus olitorius	LOTUS Database	35616633
Draba nemorosa	LOTUS Database	35616633
Erysimum canescens	LOTUS Database	35616633
Erysimum cheiranthoides	LOTUS Database	35616633
Erysimum leptophyllum	LOTUS Database	35616633
Erysimum pulchellum	LOTUS Database	35616633
Strophanthus kombe	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
19-oxosteroid
14-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
Oxosteroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Monosaccharide
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Aldehyde
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen 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	0.2	ALOGPS
logP	1.05	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	135.28 m³·mol⁻¹	ChemAxon
Polarizability	57.95 Å³	ChemAxon
Number of Rings	6	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

HMDB0033846

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB012024

KNApSAcK ID

C00003625

Chemspider ID

4267165

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5091219

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde (NP0276625)

MOL for NP0276625 (7-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D MOL for NP0276625 (7-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D SDF for NP0276625 (7-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D-SDF for NP0276625 (7-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

PDB for NP0276625 (7-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D PDB for NP0276625 (7-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

SMILES for NP0276625 (7-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

INCHI for NP0276625 (7-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

Structure for NP0276625 (7-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D Structure for NP0276625 (7-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)