NP-MRD: Showing NP-Card for (1r,2r,4r,5s,8r,9r,10r,13s,15r)-8,15-dihydroxy-5,9-dimethyl-14-methylidene-2-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid (NP0279753)

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Record Information

Version

2.0

Created at

2022-09-09 05:15:25 UTC

Updated at

2022-09-09 05:15:25 UTC

NP-MRD ID

NP0279753

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,4r,5s,8r,9r,10r,13s,15r)-8,15-dihydroxy-5,9-dimethyl-14-methylidene-2-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid

Description

(1R,2R,4R,5S,8R,9R,10R,13S,15R)-8,15-dihydroxy-5,9-dimethyl-14-methylidene-2-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecane-5-carboxylic acid belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. (1r,2r,4r,5s,8r,9r,10r,13s,15r)-8,15-dihydroxy-5,9-dimethyl-14-methylidene-2-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid is found in Mikania hirsutissima. Based on a literature review very few articles have been published on (1R,2R,4R,5S,8R,9R,10R,13S,15R)-8,15-dihydroxy-5,9-dimethyl-14-methylidene-2-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecane-5-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092207152D          

 36 40  0  0  1  0            999 V2000
    0.1083   -0.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9499    1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    0.3405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7888    0.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5217    0.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318    0.8015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0654    1.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
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 13 15  1  6  0  0  0
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 13 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  6  0  0  0
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  6 33  1  0  0  0  0
 33 34  1  6  0  0  0
  3 34  1  6  0  0  0
 33 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309092207152D          

 36 40  0  0  1  0            999 V2000
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    3.0815   -4.0259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3814   -4.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659   -3.9013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7503   -4.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660   -3.1328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1505   -3.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575   -0.2939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8864    0.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239   -0.6310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3460   -1.4366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  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  1  0  0  0
 13 15  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  6  0  0  0
 20 33  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  1  6  0  0  0
  3 34  1  6  0  0  0
 33 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0279753

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]1(CC[C@@H](O)[C@]2(C)[C@H]3CC[C@H]4C[C@@]3([C@H](O)C4=C)[C@@H](C[C@@H]12)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O10/c1-11-12-4-5-14-25(3)15(24(2,23(33)34)7-6-16(25)28)8-17(26(14,9-12)21(11)32)36-22-20(31)19(30)18(29)13(10-27)35-22/h12-22,27-32H,1,4-10H2,2-3H3,(H,33,34)/t12-,13-,14+,15-,16+,17+,18-,19+,20-,21+,22+,24-,25+,26-/m0/s1

> <INCHI_KEY>
GSYQWZOSLUEAHT-YHXIJXRUSA-N

> <FORMULA>
C26H40O10

> <MOLECULAR_WEIGHT>
512.596

> <EXACT_MASS>
512.262147488

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
53.022111410355976

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4R,5S,8R,9R,10R,13S,15R)-8,15-dihydroxy-5,9-dimethyl-14-methylidene-2-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <JCHEM_LOGP>
-0.4995306223333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.204499487537637

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.155482913618503

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5021616764079248

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
124.16940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4R,5S,8R,9R,10R,13S,15R)-8,15-dihydroxy-5,9-dimethyl-14-methylidene-2-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       0.202  -0.174   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.731   0.014   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.514   1.427   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.640   2.591   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.192   2.219   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.544   0.636   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.072   0.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.574   1.794   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.086   1.496   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.589   2.954   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.597   1.198   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.094  -0.259   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.081  -1.419   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.398  -2.216   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.525  -2.855   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.003  -3.092   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.490  -4.055   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.570  -1.121   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.564  -2.302   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.035  -2.009   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.072  -3.211   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.632  -4.646   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.155  -4.878   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.715  -6.313   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.237  -6.545   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.199  -5.343   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.752  -7.515   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.312  -8.950   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.230  -7.282   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.267  -8.485   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.670  -5.848   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.148  -5.615   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.401  -0.549   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.521   0.479   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.845  -1.178   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.512  -2.682   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   35                                                  
CONECT    3    2    4   34                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   33                                                  
CONECT    7    6    8    9   18                                             
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   18                                             
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13    7   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   22   32                                                  
CONECT   32   31                                                            
CONECT   33   20    6   34   35                                             
CONECT   34   33    3                                                       
CONECT   35   33    2   36                                                  
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,4R,5S,8R,9R,10R,13S,15R)-8,15-Dihydroxy-5,9-dimethyl-14-methylidene-2-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0,.0,]hexadecane-5-carboxylate	Generator

Chemical Formula

C₂₆H₄₀O₁₀

Average Mass

512.5960 Da

Monoisotopic Mass

512.26215 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@]1(CC[C@@H](O)[C@]2(C)[C@H]3CC[C@H]4C[C@@]3([C@H](O)C4=C)[C@@H](C[C@@H]12)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(O)=O

InChI Identifier

InChI=1S/C26H40O10/c1-11-12-4-5-14-25(3)15(24(2,23(33)34)7-6-16(25)28)8-17(26(14,9-12)21(11)32)36-22-20(31)19(30)18(29)13(10-27)35-22/h12-22,27-32H,1,4-10H2,2-3H3,(H,33,34)/t12-,13-,14+,15-,16+,17+,18-,19+,20-,21+,22+,24-,25+,26-/m0/s1

InChI Key

GSYQWZOSLUEAHT-YHXIJXRUSA-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
Mikania hirsutissima	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
Diterpenoid
Kaurane diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Polyol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Primary alcohol
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
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

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

162978940

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,4r,5s,8r,9r,10r,13s,15r)-8,15-dihydroxy-5,9-dimethyl-14-methylidene-2-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid (NP0279753)

MOL for NP0279753 ((1r,2r,4r,5s,8r,9r,10r,13s,15r)-8,15-dihydroxy-5,9-dimethyl-14-methylidene-2-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid)

3D MOL for NP0279753 ((1r,2r,4r,5s,8r,9r,10r,13s,15r)-8,15-dihydroxy-5,9-dimethyl-14-methylidene-2-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid)

3D SDF for NP0279753 ((1r,2r,4r,5s,8r,9r,10r,13s,15r)-8,15-dihydroxy-5,9-dimethyl-14-methylidene-2-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid)

3D-SDF for NP0279753 ((1r,2r,4r,5s,8r,9r,10r,13s,15r)-8,15-dihydroxy-5,9-dimethyl-14-methylidene-2-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid)

PDB for NP0279753 ((1r,2r,4r,5s,8r,9r,10r,13s,15r)-8,15-dihydroxy-5,9-dimethyl-14-methylidene-2-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid)

3D PDB for NP0279753 ((1r,2r,4r,5s,8r,9r,10r,13s,15r)-8,15-dihydroxy-5,9-dimethyl-14-methylidene-2-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid)

SMILES for NP0279753 ((1r,2r,4r,5s,8r,9r,10r,13s,15r)-8,15-dihydroxy-5,9-dimethyl-14-methylidene-2-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid)

INCHI for NP0279753 ((1r,2r,4r,5s,8r,9r,10r,13s,15r)-8,15-dihydroxy-5,9-dimethyl-14-methylidene-2-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid)

Structure for NP0279753 ((1r,2r,4r,5s,8r,9r,10r,13s,15r)-8,15-dihydroxy-5,9-dimethyl-14-methylidene-2-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid)

3D Structure for NP0279753 ((1r,2r,4r,5s,8r,9r,10r,13s,15r)-8,15-dihydroxy-5,9-dimethyl-14-methylidene-2-{[(2s,3s,4r,5r,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid)