NP-MRD: Showing NP-Card for (1s,2r,7s,9r,11s,12s,15r,16s)-15-hydroxy-15-[(1r,4r,5r,7s)-4-hydroxy-4,5,7-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one (NP0286289)

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Record Information

Version

1.0

Created at

2022-09-09 14:48:06 UTC

Updated at

2022-09-09 14:48:06 UTC

NP-MRD ID

NP0286289

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,7s,9r,11s,12s,15r,16s)-15-hydroxy-15-[(1r,4r,5r,7s)-4-hydroxy-4,5,7-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one

Description

17-Epi-Acnistin A belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. (1s,2r,7s,9r,11s,12s,15r,16s)-15-hydroxy-15-[(1r,4r,5r,7s)-4-hydroxy-4,5,7-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one is found in Discopodium penninervium. It was first documented in 2022 (PMID: 36109246). Based on a literature review a significant number of articles have been published on 17-epi-Acnistin A (PMID: 36087713) (PMID: 36083970) (PMID: 36091400) (PMID: 36088383).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092216482D          

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M  END

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M  END


  Mrv1652309092216482D          

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    8.6035    0.3955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4020    0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -0.3724    0.0000 O   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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  1  0  0  0
  6 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 23 24  1  1  0  0  0
 23 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 29 28  1  1  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0286289

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12C[C@@H](OC(=O)[C@]1(C)O)[C@](C)(C2)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H]4O[C@]44CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O6/c1-23-14-21(34-22(31)27(23,5)32)25(3,15-23)29(33)12-9-17-16-13-20-28(35-20)10-6-7-19(30)26(28,4)18(16)8-11-24(17,29)2/h6-7,16-18,20-21,32-33H,8-15H2,1-5H3/t16-,17-,18-,20+,21+,23-,24-,25-,26-,27-,28+,29+/m0/s1

> <INCHI_KEY>
KCIHFQQNGIVHPY-ZIUHWOJDSA-N

> <FORMULA>
C29H40O6

> <MOLECULAR_WEIGHT>
484.633

> <EXACT_MASS>
484.282489008

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
53.23254392642844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,7S,9R,11S,12S,15R,16S)-15-hydroxy-15-[(1R,4R,5R,7S)-4-hydroxy-4,5,7-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one

> <JCHEM_LOGP>
3.6826604530000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.885590095408855

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.188997164767157

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2533414528625633

> <JCHEM_POLAR_SURFACE_AREA>
96.36

> <JCHEM_REFRACTIVITY>
128.92430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,7S,9R,11S,12S,15R,16S)-15-hydroxy-15-[(1R,4R,5R,7S)-4-hydroxy-4,5,7-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one

> <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      10.737   3.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.065   1.854   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.072   3.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.556   2.761   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.033   1.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.026   0.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.502  -1.314   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.986  -1.585   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.471  -1.856   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.994  -0.407   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.478  -0.678   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.485   0.499   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.008   1.947   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.524   2.218   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.047   3.667   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.517   1.041   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.040   2.489   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.542   0.406   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.757  -0.539   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.032   0.325   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.604   1.804   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.831   3.327   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.024   2.399   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.559   3.867   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.289   0.882   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.640   0.143   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.560  -1.395   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.769   1.922   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.046   3.552   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      15.584   3.472   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.480   2.220   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.997   2.484   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.060   0.738   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.550   0.351   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.623  -0.695   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18   21                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   10                                                       
CONECT   10    9    8   11   16                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    5   10   17                                             
CONECT   17   16                                                            
CONECT   18    6    2   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    2   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24   25   29                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28   33                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   26   34   35                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀O₆

Average Mass

484.6330 Da

Monoisotopic Mass

484.28249 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@]12C[C@@H](OC(=O)[C@]1(C)O)[C@](C)(C2)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H]4O[C@]44CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C29H40O6/c1-23-14-21(34-22(31)27(23,5)32)25(3,15-23)29(33)12-9-17-16-13-20-28(35-20)10-6-7-19(30)26(28,4)18(16)8-11-24(17,29)2/h6-7,16-18,20-21,32-33H,8-15H2,1-5H3/t16-,17-,18-,20+,21+,23-,24-,25-,26-,27-,28+,29+/m0/s1

InChI Key

KCIHFQQNGIVHPY-ZIUHWOJDSA-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
Discopodium penninervium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Withanolide-skeleton
5,6-epoxysteroid
Caprolactone
Cyclohexenone
Oxepane
Delta_valerolactone
Delta valerolactone
Oxane
Tertiary alcohol
Cyclic alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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

101027516

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

O'Byrne LJ, Bodunde EO, Maher GM, Khashan AS, Greene RM, Browne JP, Mccarthy FP: Patient reported outcome measures evaluating postpartum maternal health and wellbeing: a systematic review and evaluation of measurement properties. Am J Obstet Gynecol MFM. 2022 Sep 7:100743. doi: 10.1016/j.ajogmf.2022.100743. [PubMed:36087713 ]
Panchal N, Desai C, Ghosal R: Fecal glucocorticoid metabolite levels in captive Indian leopards (Panthera pardus fusca) housed under three different enrichment regimes. PLoS One. 2022 Sep 9;17(9):e0261796. doi: 10.1371/journal.pone.0261796. eCollection 2022. [PubMed:36083970 ]
Yuksel S, Bonus M, Schwabe T, Pfleger C, Zimmer T, Enke U, Sass I, Gohlke H, Benndorf K, Kusch J: Uncoupling of Voltage- and Ligand-Induced Activation in HCN2 Channels by Glycine Inserts. Front Physiol. 2022 Aug 25;13:895324. doi: 10.3389/fphys.2022.895324. eCollection 2022. [PubMed:36091400 ]
Peter A, Balogh A, Csanadi Z, Danko K, Griger Z: Subclinical systolic and diastolic myocardial dysfunction in polyphasic polymyositis/dermatomyositis: a 2-year longitudinal study. Arthritis Res Ther. 2022 Sep 10;24(1):219. doi: 10.1186/s13075-022-02906-7. [PubMed:36088383 ]
Dagdigian PJ: Theoretical investigation of rotationally inelastic collisions of OH(X(2)Pi) with hydrogen atoms. J Chem Phys. 2022 Sep 14;157(10):104305. doi: 10.1063/5.0110724. [PubMed:36109246 ]
LOTUS database [Link]

Showing NP-Card for (1s,2r,7s,9r,11s,12s,15r,16s)-15-hydroxy-15-[(1r,4r,5r,7s)-4-hydroxy-4,5,7-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one (NP0286289)

MOL for NP0286289 ((1s,2r,7s,9r,11s,12s,15r,16s)-15-hydroxy-15-[(1r,4r,5r,7s)-4-hydroxy-4,5,7-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one)

3D MOL for NP0286289 ((1s,2r,7s,9r,11s,12s,15r,16s)-15-hydroxy-15-[(1r,4r,5r,7s)-4-hydroxy-4,5,7-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one)

3D SDF for NP0286289 ((1s,2r,7s,9r,11s,12s,15r,16s)-15-hydroxy-15-[(1r,4r,5r,7s)-4-hydroxy-4,5,7-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one)

3D-SDF for NP0286289 ((1s,2r,7s,9r,11s,12s,15r,16s)-15-hydroxy-15-[(1r,4r,5r,7s)-4-hydroxy-4,5,7-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one)

PDB for NP0286289 ((1s,2r,7s,9r,11s,12s,15r,16s)-15-hydroxy-15-[(1r,4r,5r,7s)-4-hydroxy-4,5,7-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one)

3D PDB for NP0286289 ((1s,2r,7s,9r,11s,12s,15r,16s)-15-hydroxy-15-[(1r,4r,5r,7s)-4-hydroxy-4,5,7-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one)

SMILES for NP0286289 ((1s,2r,7s,9r,11s,12s,15r,16s)-15-hydroxy-15-[(1r,4r,5r,7s)-4-hydroxy-4,5,7-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one)

INCHI for NP0286289 ((1s,2r,7s,9r,11s,12s,15r,16s)-15-hydroxy-15-[(1r,4r,5r,7s)-4-hydroxy-4,5,7-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one)

Structure for NP0286289 ((1s,2r,7s,9r,11s,12s,15r,16s)-15-hydroxy-15-[(1r,4r,5r,7s)-4-hydroxy-4,5,7-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one)

3D Structure for NP0286289 ((1s,2r,7s,9r,11s,12s,15r,16s)-15-hydroxy-15-[(1r,4r,5r,7s)-4-hydroxy-4,5,7-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-7-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-3-one)