NP-MRD: Showing NP-Card for 6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl acetate (NP0217371)

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Record Information

Version

2.0

Created at

2022-09-05 17:42:06 UTC

Updated at

2022-09-05 17:42:06 UTC

NP-MRD ID

NP0217371

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl acetate

Description

6-[(4,5-Dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl acetate belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. 6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl acetate is found in Dracaena angustifolia and Dracaena cambodiana. 6-[(4,5-Dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004251510412D          

 65 73  0  0  0  0            999 V2000
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M  END


  Mrv1533004251510412D          

 65 73  0  0  0  0            999 V2000
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 46 48  1  0  0  0  0
 37 48  1  0  0  0  0
 48 49  1  0  0  0  0
 26 50  1  0  0  0  0
 21 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 18 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 17 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 15 57  1  0  0  0  0
 57 58  1  0  0  0  0
  9 58  1  0  0  0  0
 58 59  1  0  0  0  0
  4 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
  2 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217371

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(OC(C)=O)C(O)C6O)C5(C)C4CCC23C)OC11OCC(=C)C(OC2OC(C)C(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H70O19/c1-17-15-58-46(40(56)37(17)63-41-35(54)33(52)31(50)19(3)59-41)18(2)30-28(65-46)14-26-24-9-8-22-12-23(48)13-29(45(22,7)25(24)10-11-44(26,30)6)62-43-39(32(51)27(49)16-57-43)64-42-36(55)34(53)38(20(4)60-42)61-21(5)47/h8,18-20,23-43,48-56H,1,9-16H2,2-7H3

> <INCHI_KEY>
BGDNIBDSZSTUIB-UHFFFAOYSA-N

> <FORMULA>
C46H70O19

> <MOLECULAR_WEIGHT>
927.047

> <EXACT_MASS>
926.451130034

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
96.9115447524457

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-0.5584166393333314

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.164885491138818

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.729282230702314

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526877461324789

> <JCHEM_POLAR_SURFACE_AREA>
282.21

> <JCHEM_REFRACTIVITY>
221.2384000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      13.246   0.129   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.726  -0.120   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.183  -1.561   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.663  -1.811   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.119  -3.252   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.615  -4.193   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.159  -2.752   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.048  -6.825   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.032  -6.134   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      21.344  -8.386   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      22.190  -9.673   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      23.728  -9.584   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      24.574 -10.870   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.883 -12.247   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      24.729 -13.533   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      22.345 -12.336   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      21.654 -13.712   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      21.499 -11.049   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      19.962 -11.139   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      19.270 -12.515   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      20.117 -13.802   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.425 -15.178   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.272 -16.465   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.888 -15.267   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      17.197 -16.644   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      15.659 -16.733   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.968 -18.109   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.813 -15.446   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.042 -13.981   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      15.504 -14.070   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      17.733 -12.605   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      16.887 -11.318   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.454  -7.989   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       8.687  -0.620   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       7.167  -0.869   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       9.230   0.821   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       8.254   2.012   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      10.750   1.071   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      11.294   2.512   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   64                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   60                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14   58                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   57                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   55                                                  
CONECT   18   17   19   52                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   50                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   50                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   28   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   48                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   37   49                                                  
CONECT   49   48                                                            
CONECT   50   26   21   51   52                                             
CONECT   51   50                                                            
CONECT   52   50   18   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   17   56   57                                             
CONECT   56   55                                                            
CONECT   57   55   15   58                                                  
CONECT   58   57    9   59                                                  
CONECT   59   58                                                            
CONECT   60    4   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62    2   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  146    0
END

View in JSmol

Synonyms

Value	Source
6-[(4,5-Dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0,.0,.0,]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl acetic acid	Generator
6-[(4,5-Dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl acetic acid	Generator

Chemical Formula

C₄₆H₇₀O₁₉

Average Mass

927.0470 Da

Monoisotopic Mass

926.45113 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(OC(C)=O)C(O)C6O)C5(C)C4CCC23C)OC11OCC(=C)C(OC2OC(C)C(O)C(O)C2O)C1O

InChI Identifier

InChI=1S/C46H70O19/c1-17-15-58-46(40(56)37(17)63-41-35(54)33(52)31(50)19(3)59-41)18(2)30-28(65-46)14-26-24-9-8-22-12-23(48)13-29(45(22,7)25(24)10-11-44(26,30)6)62-43-39(32(51)27(49)16-57-43)64-42-36(55)34(53)38(20(4)60-42)61-21(5)47/h8,18-20,23-43,48-56H,1,9-16H2,2-7H3

InChI Key

BGDNIBDSZSTUIB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dracaena angustifolia	LOTUS Database	35616633
Dracaena cambodiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
23-hydroxysteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
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	0.47	ALOGPS
logP	-0.56	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.73	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	282.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	221.24 m³·mol⁻¹	ChemAxon
Polarizability	96.91 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	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

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

85415847

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl acetate (NP0217371)

MOL for NP0217371 (6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl acetate)

3D MOL for NP0217371 (6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl acetate)

3D SDF for NP0217371 (6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl acetate)

3D-SDF for NP0217371 (6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl acetate)

PDB for NP0217371 (6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl acetate)

3D PDB for NP0217371 (6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl acetate)

SMILES for NP0217371 (6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl acetate)

INCHI for NP0217371 (6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl acetate)

Structure for NP0217371 (6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl acetate)

3D Structure for NP0217371 (6-[(4,5-dihydroxy-2-{7',9',13'-trimethyl-5-methylidene-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-ene-3,16'-dioloxy}oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl acetate)