NP-MRD: Showing NP-Card for 4-{7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]octadecan-15-yl}-5h-furan-2-one (NP0229247)

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Record Information

Version

2.0

Created at

2022-09-06 09:13:17 UTC

Updated at

2022-09-06 09:13:17 UTC

NP-MRD ID

NP0229247

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]octadecan-15-yl}-5h-furan-2-one

Description

Desacetyl-tanghinin 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. 4-{7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]octadecan-15-yl}-5h-furan-2-one is found in Cerbera manghas and Cerbera odollam. Desacetyl-tanghinin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171513102D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004171513102D          

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    2.6879    0.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485   -1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730   -1.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277    0.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   -2.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6843   -2.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768   -3.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329   -3.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501   -2.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8758   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636   -2.0864    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  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  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 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
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 21 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
  9 38  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229247

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(O)C(C)OC(OC2CCC3(C)C(CC4OC44C3CCC3(C)C(CCC43O)C3=CC(=O)OC3)C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O9/c1-15-23(32)25(35-4)24(33)26(37-15)38-18-5-8-27(2)17(12-18)13-21-30(39-21)20(27)7-9-28(3)19(6-10-29(28,30)34)16-11-22(31)36-14-16/h11,15,17-21,23-26,32-34H,5-10,12-14H2,1-4H3

> <INCHI_KEY>
LVGNJQMAMYJAIL-UHFFFAOYSA-N

> <FORMULA>
C30H44O9

> <MOLECULAR_WEIGHT>
548.673

> <EXACT_MASS>
548.298532997

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
59.99003408652308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]octadecan-15-yl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
2.0699630719999993

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.251335907514084

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.181330766005891

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5628902729407983

> <JCHEM_POLAR_SURFACE_AREA>
127.21000000000001

> <JCHEM_REFRACTIVITY>
138.48689999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]octadecan-15-yl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -4.964  -7.427   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.971  -6.249   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.494  -4.801   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.010  -4.530   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.003  -5.707   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.533  -3.081   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.049  -2.810   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.541  -1.904   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.025  -2.175   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.032  -0.998   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.516  -1.269   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.993  -2.717   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.523  -2.988   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.516  -1.811   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.039  -3.259   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.993  -0.363   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.523  -0.092   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.985   0.815   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.501   0.544   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.017   0.273   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.025  -0.905   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.032  -2.082   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.555  -3.531   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.071  -3.802   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.064  -2.624   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.736  -4.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.603  -2.574   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.031  -1.095   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.756  -0.231   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.541  -1.176   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.652   0.360   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.548  -3.790   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.087  -3.740   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.611  -5.188   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.090  -5.616   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.395  -6.134   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.120  -5.269   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.501  -3.624   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.985  -3.895   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   38                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   22                                             
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16   11                                                       
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   21                                                       
CONECT   21   20   19   22   30                                             
CONECT   22   21   14   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   30                                             
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   21   25   31                                             
CONECT   31   30                                                            
CONECT   32   27   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   32                                                       
CONECT   38    9    3   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₄O₉

Average Mass

548.6730 Da

Monoisotopic Mass

548.29853 Da

IUPAC Name

4-{7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]octadecan-15-yl}-2,5-dihydrofuran-2-one

Traditional Name

4-{7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]octadecan-15-yl}-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

COC1C(O)C(C)OC(OC2CCC3(C)C(CC4OC44C3CCC3(C)C(CCC43O)C3=CC(=O)OC3)C2)C1O

InChI Identifier

InChI=1S/C30H44O9/c1-15-23(32)25(35-4)24(33)26(37-15)38-18-5-8-27(2)17(12-18)13-21-30(39-21)20(27)7-9-28(3)19(6-10-29(28,30)34)16-11-22(31)36-14-16/h11,15,17-21,23-26,32-34H,5-10,12-14H2,1-4H3

InChI Key

LVGNJQMAMYJAIL-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
Cerbera manghas	LOTUS Database	35616633
Cerbera odollam	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
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Oxepane
2-furanone
Monosaccharide
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Lactone
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Ether
Oxirane
Carboxylic acid derivative
Dialkyl ether
Acetal
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
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	1.68	ALOGPS
logP	2.07	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	127.21 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	138.49 m³·mol⁻¹	ChemAxon
Polarizability	59.99 Å³	ChemAxon
Number of Rings	7	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

199623

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-{7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]octadecan-15-yl}-5h-furan-2-one (NP0229247)

MOL for NP0229247 (4-{7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]octadecan-15-yl}-5h-furan-2-one)

3D MOL for NP0229247 (4-{7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]octadecan-15-yl}-5h-furan-2-one)

3D SDF for NP0229247 (4-{7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]octadecan-15-yl}-5h-furan-2-one)

3D-SDF for NP0229247 (4-{7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]octadecan-15-yl}-5h-furan-2-one)

PDB for NP0229247 (4-{7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]octadecan-15-yl}-5h-furan-2-one)

3D PDB for NP0229247 (4-{7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]octadecan-15-yl}-5h-furan-2-one)

SMILES for NP0229247 (4-{7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]octadecan-15-yl}-5h-furan-2-one)

INCHI for NP0229247 (4-{7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]octadecan-15-yl}-5h-furan-2-one)

Structure for NP0229247 (4-{7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]octadecan-15-yl}-5h-furan-2-one)

3D Structure for NP0229247 (4-{7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.0¹,³.0⁵,¹⁰.0¹⁴,¹⁸]octadecan-15-yl}-5h-furan-2-one)