NP-MRD: Showing NP-Card for (1s,2s,3r,5r,6s,7r,14r,15s,18s,21s,22r,25s)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.1²,⁵.0³,¹⁸.0³,²¹.0⁶,¹⁵.0⁹,¹⁴]heptacosa-8,11-diene-13,19,24,27-tetrone (NP0194478)

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Record Information

Version

2.0

Created at

2022-09-04 12:08:13 UTC

Updated at

2022-09-04 12:08:13 UTC

NP-MRD ID

NP0194478

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3r,5r,6s,7r,14r,15s,18s,21s,22r,25s)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.1²,⁵.0³,¹⁸.0³,²¹.0⁶,¹⁵.0⁹,¹⁴]heptacosa-8,11-diene-13,19,24,27-tetrone

Description

Physalin O belongs to the class of organic compounds known as physalins and derivatives. These are steroidal constituents of Physalis plants which possess an unusual 13,14-seco-16,24-cyclo-steroidal ring skeleton (where the bond that is normally present between the 13 and 14 positions in other steroids is broken while a new bond between positions 16 and 24 is formed). (1s,2s,3r,5r,6s,7r,14r,15s,18s,21s,22r,25s)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.1²,⁵.0³,¹⁸.0³,²¹.0⁶,¹⁵.0⁹,¹⁴]heptacosa-8,11-diene-13,19,24,27-tetrone is found in Physalis minima. (1s,2s,3r,5r,6s,7r,14r,15s,18s,21s,22r,25s)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.1²,⁵.0³,¹⁸.0³,²¹.0⁶,¹⁵.0⁹,¹⁴]heptacosa-8,11-diene-13,19,24,27-tetrone was first documented in 2012 (PMID: 22197662). Based on a literature review very few articles have been published on Physalin O.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042214082D          

 38 44  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309042214082D          

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    4.8561   -2.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118   -0.8388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2836   -1.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -3.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -3.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9776   -2.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611   -2.0415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1547   -2.4677    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 16 15  1  6  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 13  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 26 32  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  1  0  0  0
 17 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
  6 37  1  0  0  0  0
 16 37  1  0  0  0  0
 37 38  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0194478

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C(=O)O[C@@H]2C[C@@]1(C)[C@@H]1C(=O)[C@]3(O)O[C@]11[C@@]2(C)OC(=O)[C@]1(O)CC[C@H]1[C@H]3[C@H](O)C=C2CC=CC(=O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,12,14-15,17-19,29,34-35H,6,8-9,11H2,1-4H3/t12-,14+,15-,17-,18+,19+,23-,24+,25+,26-,27-,28+/m1/s1

> <INCHI_KEY>
QFAOFAWTSOFSQA-PGNTUMIFSA-N

> <FORMULA>
C28H32O10

> <MOLECULAR_WEIGHT>
528.554

> <EXACT_MASS>
528.19954723

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
52.409839358613795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,5R,6S,7R,14R,15S,18S,21S,22R,25S)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.1^{2,5}.0^{3,18}.0^{3,21}.0^{6,15}.0^{9,14}]heptacosa-8,11-diene-13,19,24,27-tetrone

> <JCHEM_LOGP>
1.7342561609999991

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.72875416601412

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.634566125271956

> <JCHEM_PKA_STRONGEST_BASIC>
-3.075757639035497

> <JCHEM_POLAR_SURFACE_AREA>
156.66

> <JCHEM_REFRACTIVITY>
128.59169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,5R,6S,7R,14R,15S,18S,21S,22R,25S)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.1^{2,5}.0^{3,18}.0^{3,21}.0^{6,15}.0^{9,14}]heptacosa-8,11-diene-13,19,24,27-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       0.165   1.840   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.199   0.300   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.201  -0.495   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.546   0.255   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.141  -2.089   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.270  -2.852   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.976  -1.601   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.630  -0.430   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.337   0.938   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.042  -1.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.609  -2.141   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.546  -3.363   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.200  -0.789   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.974   0.143   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.715  -1.986   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.066  -3.162   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.137  -4.442   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.856  -5.804   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.740  -4.527   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.879  -3.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.927  -1.937   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.859  -0.828   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.285   0.652   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.216   1.761   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.780   1.023   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.848  -0.086   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.343   0.285   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.411  -0.824   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.985  -2.304   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.491  -2.675   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.065  -4.154   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.422  -1.566   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.996  -3.046   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.334  -5.763   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.923  -7.186   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.825  -5.394   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.607  -3.811   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.289  -4.606   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   37                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   22                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10   17   37                                             
CONECT   17   16   18   19   34                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   32                                                  
CONECT   22   21   13   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   26   21   33                                             
CONECT   33   32                                                            
CONECT   34   17   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36    6   16   38                                             
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₁₀

Average Mass

528.5540 Da

Monoisotopic Mass

528.19955 Da

IUPAC Name

(1S,2S,3R,5R,6S,7R,14R,15S,18S,21S,22R,25S)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.1^{2,5}.0^{3,18}.0^{3,21}.0^{6,15}.0^{9,14}]heptacosa-8,11-diene-13,19,24,27-tetrone

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1C(=O)O[C@@H]2C[C@@]1(C)[C@@H]1C(=O)[C@]3(O)O[C@]11[C@@]2(C)OC(=O)[C@]1(O)CC[C@H]1[C@H]3[C@H](O)C=C2CC=CC(=O)[C@]12C

InChI Identifier

InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,12,14-15,17-19,29,34-35H,6,8-9,11H2,1-4H3/t12-,14+,15-,17-,18+,19+,23-,24+,25+,26-,27-,28+/m1/s1

InChI Key

QFAOFAWTSOFSQA-PGNTUMIFSA-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
Physalis minima	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as physalins and derivatives. These are steroidal constituents of Physalis plants which possess an unusual 13,14-seco-16,24-cyclo-steroidal ring skeleton (where the bond that is normally present between the 13 and 14 positions in other steroids is broken while a new bond between positions 16 and 24 is formed).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Physalins and derivatives

Direct Parent

Physalins and derivatives

Alternative Parents

Substituents

Physalin skeleton
Delta valerolactone
Cyclohexenone
Delta_valerolactone
Dicarboxylic acid or derivatives
3-furanone
Gamma butyrolactone
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Lactone
Ketone
Hemiacetal
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
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	1.73	ChemAxon
pKa (Strongest Acidic)	8.63	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.66 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	128.59 m³·mol⁻¹	ChemAxon
Polarizability	52.41 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

C00056943

Chemspider ID

109483772

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145874172

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ji L, Yuan Y, Luo L, Chen Z, Ma X, Ma Z, Cheng L: Physalins with anti-inflammatory activity are present in Physalis alkekengi var. franchetii and can function as Michael reaction acceptors. Steroids. 2012 Apr;77(5):441-7. doi: 10.1016/j.steroids.2011.11.016. Epub 2011 Dec 9. [PubMed:22197662 ]
LOTUS database [Link]

Showing NP-Card for (1s,2s,3r,5r,6s,7r,14r,15s,18s,21s,22r,25s)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.1²,⁵.0³,¹⁸.0³,²¹.0⁶,¹⁵.0⁹,¹⁴]heptacosa-8,11-diene-13,19,24,27-tetrone (NP0194478)

MOL for NP0194478 ((1s,2s,3r,5r,6s,7r,14r,15s,18s,21s,22r,25s)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.1²,⁵.0³,¹⁸.0³,²¹.0⁶,¹⁵.0⁹,¹⁴]heptacosa-8,11-diene-13,19,24,27-tetrone)

3D MOL for NP0194478 ((1s,2s,3r,5r,6s,7r,14r,15s,18s,21s,22r,25s)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.1²,⁵.0³,¹⁸.0³,²¹.0⁶,¹⁵.0⁹,¹⁴]heptacosa-8,11-diene-13,19,24,27-tetrone)

3D SDF for NP0194478 ((1s,2s,3r,5r,6s,7r,14r,15s,18s,21s,22r,25s)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.1²,⁵.0³,¹⁸.0³,²¹.0⁶,¹⁵.0⁹,¹⁴]heptacosa-8,11-diene-13,19,24,27-tetrone)

3D-SDF for NP0194478 ((1s,2s,3r,5r,6s,7r,14r,15s,18s,21s,22r,25s)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.1²,⁵.0³,¹⁸.0³,²¹.0⁶,¹⁵.0⁹,¹⁴]heptacosa-8,11-diene-13,19,24,27-tetrone)

PDB for NP0194478 ((1s,2s,3r,5r,6s,7r,14r,15s,18s,21s,22r,25s)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.1²,⁵.0³,¹⁸.0³,²¹.0⁶,¹⁵.0⁹,¹⁴]heptacosa-8,11-diene-13,19,24,27-tetrone)

3D PDB for NP0194478 ((1s,2s,3r,5r,6s,7r,14r,15s,18s,21s,22r,25s)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.1²,⁵.0³,¹⁸.0³,²¹.0⁶,¹⁵.0⁹,¹⁴]heptacosa-8,11-diene-13,19,24,27-tetrone)

SMILES for NP0194478 ((1s,2s,3r,5r,6s,7r,14r,15s,18s,21s,22r,25s)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.1²,⁵.0³,¹⁸.0³,²¹.0⁶,¹⁵.0⁹,¹⁴]heptacosa-8,11-diene-13,19,24,27-tetrone)

INCHI for NP0194478 ((1s,2s,3r,5r,6s,7r,14r,15s,18s,21s,22r,25s)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.1²,⁵.0³,¹⁸.0³,²¹.0⁶,¹⁵.0⁹,¹⁴]heptacosa-8,11-diene-13,19,24,27-tetrone)

Structure for NP0194478 ((1s,2s,3r,5r,6s,7r,14r,15s,18s,21s,22r,25s)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.1²,⁵.0³,¹⁸.0³,²¹.0⁶,¹⁵.0⁹,¹⁴]heptacosa-8,11-diene-13,19,24,27-tetrone)

3D Structure for NP0194478 ((1s,2s,3r,5r,6s,7r,14r,15s,18s,21s,22r,25s)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.1²,⁵.0³,¹⁸.0³,²¹.0⁶,¹⁵.0⁹,¹⁴]heptacosa-8,11-diene-13,19,24,27-tetrone)