NP-MRD: Showing NP-Card for (1s,2s,4s,7s,9s,12s,13s,16s)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane-6,11-dione (NP0227501)

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Record Information

Version

2.0

Created at

2022-09-06 06:50:27 UTC

Updated at

2022-09-06 06:50:27 UTC

NP-MRD ID

NP0227501

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4s,7s,9s,12s,13s,16s)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane-6,11-dione

Description

(1S,2S,4S,7S,9S,12S,13S,16S)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]Hexadecane-6,11-dione belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (1s,2s,4s,7s,9s,12s,13s,16s)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane-6,11-dione is found in Tinospora cordifolia and Tinospora crispa. Based on a literature review very few articles have been published on (1S,2S,4S,7S,9S,12S,13S,16S)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]Hexadecane-6,11-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062208502D          

 38 43  0  0  1  0            999 V2000
    2.5645    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011    2.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0136    1.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 37  1  0  0  0  0
 37 38  1  6  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309062208502D          

 38 43  0  0  1  0            999 V2000
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   -1.1198    4.5628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2914    5.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352    4.3078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2779    4.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637    3.5009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6209    3.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0493    1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  1  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  1  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  1  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 15 37  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0227501

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12[C@@H]3C[C@@H]4C(=O)O[C@@H](C[C@@]4(C)[C@@H]1CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]2(O)C(=O)O3)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O12/c1-24-8-13(11-5-6-34-10-11)35-21(31)12(24)7-17-25(2)15(24)3-4-16(26(25,33)23(32)38-17)37-22-20(30)19(29)18(28)14(9-27)36-22/h5-6,10,12-20,22,27-30,33H,3-4,7-9H2,1-2H3/t12-,13+,14-,15+,16+,17+,18-,19+,20-,22+,24-,25+,26+/m1/s1

> <INCHI_KEY>
GCXIISSOWSXMCD-FBJSZYIFSA-N

> <FORMULA>
C26H34O12

> <MOLECULAR_WEIGHT>
538.546

> <EXACT_MASS>
538.205026535

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.789448910725596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,7S,9S,12S,13S,16S)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadecane-6,11-dione

> <JCHEM_LOGP>
-0.5631934643333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.238625484982808

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.053274833374768

> <JCHEM_PKA_STRONGEST_BASIC>
-2.861934171767096

> <JCHEM_POLAR_SURFACE_AREA>
185.35

> <JCHEM_REFRACTIVITY>
123.1134

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,7S,9S,12S,13S,16S)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadecane-6,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       4.787   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.788   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.949   3.842   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.455   4.162   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.225   2.828   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.195   1.684   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.454  -0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.120  -0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.655  -0.476   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.250   0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.790   0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.851   2.336   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.335   3.522   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.130   3.998   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.450   5.504   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.915   5.980   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.235   7.487   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.699   7.963   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.844   6.932   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.090   8.517   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.411  10.024   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.626   8.041   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.519   9.072   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.306   6.535   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.159   6.059   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.479   4.553   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.944   4.077   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.959   3.072   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13   36                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5                                                       
CONECT   10    4   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    2   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   37                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   37                                             
CONECT   20   19                                                            
CONECT   21   19   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23   33                                                  
CONECT   33   32                                                            
CONECT   34   21   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    2   37                                                  
CONECT   37   36   15   19   38                                             
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₄O₁₂

Average Mass

538.5460 Da

Monoisotopic Mass

538.20503 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@]12[C@@H]3C[C@@H]4C(=O)O[C@@H](C[C@@]4(C)[C@@H]1CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]2(O)C(=O)O3)C1=COC=C1

InChI Identifier

InChI=1S/C26H34O12/c1-24-8-13(11-5-6-34-10-11)35-21(31)12(24)7-17-25(2)15(24)3-4-16(26(25,33)23(32)38-17)37-22-20(30)19(29)18(28)14(9-27)36-22/h5-6,10,12-20,22,27-30,33H,3-4,7-9H2,1-2H3/t12-,13+,14-,15+,16+,17+,18-,19+,20-,22+,24-,25+,26+/m1/s1

InChI Key

GCXIISSOWSXMCD-FBJSZYIFSA-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
Tinospora cordifolia	LOTUS Database	35616633
Tinospora crispa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Delta valerolactone
Delta_valerolactone
Dicarboxylic acid or derivatives
Gamma butyrolactone
Monosaccharide
Oxane
Pyran
Tertiary alcohol
Tetrahydrofuran
Heteroaromatic compound
Cyclic alcohol
Furan
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Polyol
Acetal
Organooxygen compound
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

162946727

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,4s,7s,9s,12s,13s,16s)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane-6,11-dione (NP0227501)

MOL for NP0227501 ((1s,2s,4s,7s,9s,12s,13s,16s)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane-6,11-dione)

3D MOL for NP0227501 ((1s,2s,4s,7s,9s,12s,13s,16s)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane-6,11-dione)

3D SDF for NP0227501 ((1s,2s,4s,7s,9s,12s,13s,16s)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane-6,11-dione)

3D-SDF for NP0227501 ((1s,2s,4s,7s,9s,12s,13s,16s)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane-6,11-dione)

PDB for NP0227501 ((1s,2s,4s,7s,9s,12s,13s,16s)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane-6,11-dione)

3D PDB for NP0227501 ((1s,2s,4s,7s,9s,12s,13s,16s)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane-6,11-dione)

SMILES for NP0227501 ((1s,2s,4s,7s,9s,12s,13s,16s)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane-6,11-dione)

INCHI for NP0227501 ((1s,2s,4s,7s,9s,12s,13s,16s)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane-6,11-dione)

Structure for NP0227501 ((1s,2s,4s,7s,9s,12s,13s,16s)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane-6,11-dione)

3D Structure for NP0227501 ((1s,2s,4s,7s,9s,12s,13s,16s)-4-(furan-3-yl)-12-hydroxy-2,16-dimethyl-13-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadecane-6,11-dione)