NP-MRD: Showing NP-Card for [(1s,2r,6s,7r,9r,11s,12s,15r,16r)-15-[(1s)-1-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-16-yl]methyl acetate (NP0212583)

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Record Information

Version

2.0

Created at

2022-09-05 11:17:24 UTC

Updated at

2022-09-05 11:17:24 UTC

NP-MRD ID

NP0212583

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,2r,6s,7r,9r,11s,12s,15r,16r)-15-[(1s)-1-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-16-yl]methyl acetate

Description

Withacnistin 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. Thus, withacnistin is considered to be a sterol. [(1s,2r,6s,7r,9r,11s,12s,15r,16r)-15-[(1s)-1-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-16-yl]methyl acetate was first documented in 2003 (PMID: 12569525). Based on a literature review a small amount of articles have been published on Withacnistin (PMID: 33840171) (PMID: 35156453) (PMID: 24983364).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052213172D          

 37 42  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309052213172D          

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    7.5401    1.5050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0464    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8637    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3700    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1745    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9918    1.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6682    0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9791   -0.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509    0.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  9 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  1  0  0  0
 10 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  6  0  0  0
 29 27  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 29 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212583

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12COC(C)=O)[C@H]1CC(C)=C(C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O7/c1-15-12-23(36-27(34)16(15)2)17(3)20-6-7-22-19-13-26-30(37-26)25(33)9-8-24(32)28(30,5)21(19)10-11-29(20,22)14-35-18(4)31/h8-9,17,19-23,25-26,33H,6-7,10-14H2,1-5H3/t17-,19+,20+,21-,22-,23+,25-,26+,28-,29-,30+/m0/s1

> <INCHI_KEY>
ZQEYWCXMRUYTGT-ODBZFNPSSA-N

> <FORMULA>
C30H40O7

> <MOLECULAR_WEIGHT>
512.643

> <EXACT_MASS>
512.277403628

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.5260408811669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,6S,7R,9R,11S,12S,15R,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-16-yl]methyl acetate

> <JCHEM_LOGP>
4.023099524666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.443903449367962

> <JCHEM_PKA_STRONGEST_BASIC>
-3.473588446008378

> <JCHEM_POLAR_SURFACE_AREA>
102.42999999999999

> <JCHEM_REFRACTIVITY>
136.34619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,6S,7R,9R,11S,12S,15R,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-16-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       9.680   7.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.544   5.900   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.080   6.012   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.872   4.515   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.737   3.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.065   1.854   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.072   3.032   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.556   2.761   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.033   1.312   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.026   0.135   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.502  -1.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.986  -1.585   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.471  -1.856   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.994  -0.407   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.478  -0.678   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.955  -2.127   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.485   0.499   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.008   1.947   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.524   2.218   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.047   3.667   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.517   1.041   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.040   2.489   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.542   0.406   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.757  -0.539   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.032   0.325   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.604   1.804   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.549   3.020   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.969   4.447   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.075   2.809   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.020   4.025   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.545   3.815   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.491   5.030   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.126   2.388   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.651   2.177   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.181   1.172   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.761  -0.254   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      14.655   1.383   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23   26                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   14                                                       
CONECT   14   13   12   15   21                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    9   14   22                                             
CONECT   22   21                                                            
CONECT   23   10    6   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    6   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   29                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₀O₇

Average Mass

512.6430 Da

Monoisotopic Mass

512.27740 Da

IUPAC Name

[(1S,2R,6S,7R,9R,11S,12S,15R,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-16-yl]methyl acetate

Traditional Name

[(1S,2R,6S,7R,9R,11S,12S,15R,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-16-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@]44[C@@H](O)C=CC(=O)[C@]4(C)[C@H]3CC[C@]12COC(C)=O)[C@H]1CC(C)=C(C)C(=O)O1

InChI Identifier

InChI=1S/C30H40O7/c1-15-12-23(36-27(34)16(15)2)17(3)20-6-7-22-19-13-26-30(37-26)25(33)9-8-24(32)28(30,5)21(19)10-11-29(20,22)14-35-18(4)31/h8-9,17,19-23,25-26,33H,6-7,10-14H2,1-5H3/t17-,19+,20+,21-,22-,23+,25-,26+,28-,29-,30+/m0/s1

InChI Key

ZQEYWCXMRUYTGT-ODBZFNPSSA-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

Not Available

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
Steroid ester
5,6-epoxysteroid
Dihydropyranone
Oxepane
Cyclohexenone
Dicarboxylic acid or derivatives
Pyran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Ketone
Lactone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	4.02	ChemAxon
pKa (Strongest Acidic)	13.44	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	102.43 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.35 m³·mol⁻¹	ChemAxon
Polarizability	55.53 Å³	ChemAxon
Number of Rings	6	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

C00038018

Chemspider ID

32761727

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54606507

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rath SN, Jena L, Bhuyan R, Mahanandia NC, Patri M: In silico discovery and evaluation of phytochemicals binding mechanism against human catechol-O-methyltransferase as a putative bioenhancer of L-DOPA therapy in Parkinson disease. Genomics Inform. 2021 Mar;19(1):e7. doi: 10.5808/gi.20061. Epub 2021 Feb 26. [PubMed:33840171 ]
Almeida AA, Cota BB, Rodrigues LA, Dutra LL, Kohlhoff M, Bressan GC, Brandao GC, Leite JPV: Withalutin, a new cytotoxic withanolide from Athenaea velutina (Sendtn.) D'Arcy. Nat Prod Res. 2022 Dec;36(24):6304-6311. doi: 10.1080/14786419.2022.2039135. Epub 2022 Feb 13. [PubMed:35156453 ]
Zhang X, Blaskovich MA, Forinash KD, Sebti SM: Withacnistin inhibits recruitment of STAT3 and STAT5 to growth factor and cytokine receptors and induces regression of breast tumours. Br J Cancer. 2014 Aug 26;111(5):894-902. doi: 10.1038/bjc.2014.349. Epub 2014 Jul 1. [PubMed:24983364 ]
Cherkaoui S, Cahours X, Veuthey JL: Analysis of selected withanolides in plant extract by capillary electrochromatography and microemulsion electrokinetic chromatography. Electrophoresis. 2003 Jan;24(3):336-42. doi: 10.1002/elps.200390043. [PubMed:12569525 ]
LOTUS database [Link]

Showing NP-Card for [(1s,2r,6s,7r,9r,11s,12s,15r,16r)-15-[(1s)-1-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-16-yl]methyl acetate (NP0212583)

MOL for NP0212583 ([(1s,2r,6s,7r,9r,11s,12s,15r,16r)-15-[(1s)-1-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-16-yl]methyl acetate)

3D MOL for NP0212583 ([(1s,2r,6s,7r,9r,11s,12s,15r,16r)-15-[(1s)-1-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-16-yl]methyl acetate)

3D SDF for NP0212583 ([(1s,2r,6s,7r,9r,11s,12s,15r,16r)-15-[(1s)-1-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-16-yl]methyl acetate)

3D-SDF for NP0212583 ([(1s,2r,6s,7r,9r,11s,12s,15r,16r)-15-[(1s)-1-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-16-yl]methyl acetate)

PDB for NP0212583 ([(1s,2r,6s,7r,9r,11s,12s,15r,16r)-15-[(1s)-1-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-16-yl]methyl acetate)

3D PDB for NP0212583 ([(1s,2r,6s,7r,9r,11s,12s,15r,16r)-15-[(1s)-1-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-16-yl]methyl acetate)

SMILES for NP0212583 ([(1s,2r,6s,7r,9r,11s,12s,15r,16r)-15-[(1s)-1-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-16-yl]methyl acetate)

INCHI for NP0212583 ([(1s,2r,6s,7r,9r,11s,12s,15r,16r)-15-[(1s)-1-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-16-yl]methyl acetate)

Structure for NP0212583 ([(1s,2r,6s,7r,9r,11s,12s,15r,16r)-15-[(1s)-1-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-16-yl]methyl acetate)

3D Structure for NP0212583 ([(1s,2r,6s,7r,9r,11s,12s,15r,16r)-15-[(1s)-1-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-4-en-16-yl]methyl acetate)