NP-MRD: Showing NP-Card for (1s,2s,5s,6r,9r,12s,13r,17s,18r,20r)-6-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-8,17-dihydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.0²,⁹.0⁵,⁹.0¹³,¹⁸.0¹⁸,²⁰]henicos-15-en-14-one (NP0203634)

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Record Information

Version

2.0

Created at

2022-09-04 23:08:19 UTC

Updated at

2022-09-04 23:08:19 UTC

NP-MRD ID

NP0203634

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,5s,6r,9r,12s,13r,17s,18r,20r)-6-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-8,17-dihydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.0²,⁹.0⁵,⁹.0¹³,¹⁸.0¹⁸,²⁰]henicos-15-en-14-one

Description

Withaphysalin F 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,2s,5s,6r,9r,12s,13r,17s,18r,20r)-6-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-8,17-dihydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.0²,⁹.0⁵,⁹.0¹³,¹⁸.0¹⁸,²⁰]henicos-15-en-14-one is found in Acnistus arborescens. (1s,2s,5s,6r,9r,12s,13r,17s,18r,20r)-6-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-8,17-dihydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.0²,⁹.0⁵,⁹.0¹³,¹⁸.0¹⁸,²⁰]henicos-15-en-14-one was first documented in 2004 (PMID: 15104512). Based on a literature review a small amount of articles have been published on withaphysalin F (PMID: 33840171) (PMID: 15241891) (PMID: 21416228).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052201082D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309052201082D          

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    2.3876   -1.7919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2869   -2.7233    0.0000 C   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  1  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  6  0  0  0
 20 22  1  0  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  2  0  0  0  0
 27 29  1  0  0  0  0
 17 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  6  0  0  0
 18 31  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
 14 34  1  0  0  0  0
  9 34  1  0  0  0  0
  8 35  1  0  0  0  0
  2 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0203634

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(C)C(=O)O[C@H](C1)[C@]1(C)OC(O)[C@]23CC[C@H]4[C@@H](C[C@H]5O[C@]55[C@@H](O)C=CC(=O)[C@]45C)[C@@H]2CC[C@H]13

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O7/c1-13-11-21(33-23(31)14(13)2)26(4)18-6-5-17-15-12-22-28(34-22)20(30)8-7-19(29)25(28,3)16(15)9-10-27(17,18)24(32)35-26/h7-8,15-18,20-22,24,30,32H,5-6,9-12H2,1-4H3/t15-,16+,17+,18-,20+,21-,22-,24?,25+,26-,27-,28-/m1/s1

> <INCHI_KEY>
JAQPZFGKYMQWIT-YRFKGKMSSA-N

> <FORMULA>
C28H36O7

> <MOLECULAR_WEIGHT>
484.589

> <EXACT_MASS>
484.246103499

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.519988188613134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,6R,9R,12S,13R,17S,18R,20R)-6-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-8,17-dihydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.0^{2,9}.0^{5,9}.0^{13,18}.0^{18,20}]henicos-15-en-14-one

> <JCHEM_LOGP>
3.298107709999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.456790582583551

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909847695409349

> <JCHEM_PKA_STRONGEST_BASIC>
-3.473588446076702

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
126.16559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,6R,9R,12S,13R,17S,18R,20R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-8,17-dihydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.0^{2,9}.0^{5,9}.0^{13,18}.0^{18,20}]henicos-15-en-14-one

> <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      10.621  -5.592   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.165  -6.094   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.871  -7.605   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.033  -8.616   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.415  -8.107   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.121  -9.619   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       6.252  -7.097   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.546  -5.585   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.384  -4.575   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.510  -3.524   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.501  -5.836   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.028  -5.386   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.798  -6.313   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.001  -3.846   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.399  -5.264   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.871  -5.452   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.056  -4.222   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.545  -2.804   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.381  -1.575   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.910  -1.762   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.438  -1.950   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.512  -3.180   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.040  -3.368   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.967  -2.138   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.642  -4.786   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.715  -6.015   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.186  -5.828   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.259  -7.057   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.585  -4.410   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.658  -5.640   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.074  -2.617   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.957  -1.355   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.430  -1.805   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.457  -3.345   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002  -5.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   35                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   35                                                  
CONECT    9    8   10   11   34                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   31   34                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   22                                                       
CONECT   22   21   20   23   29                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   17   22   30                                             
CONECT   30   29                                                            
CONECT   31   18   14   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   14    9                                                  
CONECT   35    8    2                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₆O₇

Average Mass

484.5890 Da

Monoisotopic Mass

484.24610 Da

IUPAC Name

(1S,2S,5S,6R,9R,12S,13R,17S,18R,20R)-6-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-8,17-dihydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.0^{2,9}.0^{5,9}.0^{13,18}.0^{18,20}]henicos-15-en-14-one

Traditional Name

(1S,2S,5S,6R,9R,12S,13R,17S,18R,20R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-8,17-dihydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.0^{2,9}.0^{5,9}.0^{13,18}.0^{18,20}]henicos-15-en-14-one

CAS Registry Number

Not Available

SMILES

CC1=C(C)C(=O)O[C@H](C1)[C@]1(C)OC(O)[C@]23CC[C@H]4[C@@H](C[C@H]5O[C@]55[C@@H](O)C=CC(=O)[C@]45C)[C@@H]2CC[C@H]13

InChI Identifier

InChI=1S/C28H36O7/c1-13-11-21(33-23(31)14(13)2)26(4)18-6-5-17-15-12-22-28(34-22)20(30)8-7-19(29)25(28,3)16(15)9-10-27(17,18)24(32)35-26/h7-8,15-18,20-22,24,30,32H,5-6,9-12H2,1-4H3/t15-,16+,17+,18-,20+,21-,22-,24?,25+,26-,27-,28-/m1/s1

InChI Key

JAQPZFGKYMQWIT-YRFKGKMSSA-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
Acnistus arborescens	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
Dihydropyranone
Oxepane
Cyclohexenone
Pyran
Oxolane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
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	3.3	ChemAxon
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.59 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	126.17 m³·mol⁻¹	ChemAxon
Polarizability	51.52 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Not Available

Chemspider ID

23339797

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44566968

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Veras ML, Bezerra MZ, Lemos TL, Uchoa DE, Braz-Filho R, Chai HB, Cordell GA, Pessoa OD: Cytotoxic withaphysalins from the leaves of Acnistus arborescens. J Nat Prod. 2004 Apr;67(4):710-3. doi: 10.1021/np0340347. [PubMed:15104512 ]
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 ]
Veras ML, Bezerra MZ, Braz-Filho R, Pessoa OD, Montenegro RC, do O Pessoa C, de Moraes MO, Costa-Lutufo LV: Cytotoxic epimeric withaphysalins from leaves of Acnistus arborescens. Planta Med. 2004 Jun;70(6):551-5. doi: 10.1055/s-2004-827156. [PubMed:15241891 ]
Rocha DD, Balgi A, Maia AI, Pessoa OD, Silveira ER, Costa-Lotufo LV, Roberge M, Pessoa C: Cell cycle arrest through inhibition of tubulin polymerization by withaphysalin F, a bioactive compound isolated from Acnistus arborescens. Invest New Drugs. 2012 Jun;30(3):959-66. doi: 10.1007/s10637-011-9649-x. Epub 2011 Mar 18. [PubMed:21416228 ]
LOTUS database [Link]

Showing NP-Card for (1s,2s,5s,6r,9r,12s,13r,17s,18r,20r)-6-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-8,17-dihydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.0²,⁹.0⁵,⁹.0¹³,¹⁸.0¹⁸,²⁰]henicos-15-en-14-one (NP0203634)

MOL for NP0203634 ((1s,2s,5s,6r,9r,12s,13r,17s,18r,20r)-6-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-8,17-dihydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.0²,⁹.0⁵,⁹.0¹³,¹⁸.0¹⁸,²⁰]henicos-15-en-14-one)

3D MOL for NP0203634 ((1s,2s,5s,6r,9r,12s,13r,17s,18r,20r)-6-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-8,17-dihydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.0²,⁹.0⁵,⁹.0¹³,¹⁸.0¹⁸,²⁰]henicos-15-en-14-one)

3D SDF for NP0203634 ((1s,2s,5s,6r,9r,12s,13r,17s,18r,20r)-6-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-8,17-dihydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.0²,⁹.0⁵,⁹.0¹³,¹⁸.0¹⁸,²⁰]henicos-15-en-14-one)

3D-SDF for NP0203634 ((1s,2s,5s,6r,9r,12s,13r,17s,18r,20r)-6-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-8,17-dihydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.0²,⁹.0⁵,⁹.0¹³,¹⁸.0¹⁸,²⁰]henicos-15-en-14-one)

PDB for NP0203634 ((1s,2s,5s,6r,9r,12s,13r,17s,18r,20r)-6-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-8,17-dihydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.0²,⁹.0⁵,⁹.0¹³,¹⁸.0¹⁸,²⁰]henicos-15-en-14-one)

3D PDB for NP0203634 ((1s,2s,5s,6r,9r,12s,13r,17s,18r,20r)-6-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-8,17-dihydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.0²,⁹.0⁵,⁹.0¹³,¹⁸.0¹⁸,²⁰]henicos-15-en-14-one)

SMILES for NP0203634 ((1s,2s,5s,6r,9r,12s,13r,17s,18r,20r)-6-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-8,17-dihydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.0²,⁹.0⁵,⁹.0¹³,¹⁸.0¹⁸,²⁰]henicos-15-en-14-one)

INCHI for NP0203634 ((1s,2s,5s,6r,9r,12s,13r,17s,18r,20r)-6-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-8,17-dihydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.0²,⁹.0⁵,⁹.0¹³,¹⁸.0¹⁸,²⁰]henicos-15-en-14-one)

Structure for NP0203634 ((1s,2s,5s,6r,9r,12s,13r,17s,18r,20r)-6-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-8,17-dihydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.0²,⁹.0⁵,⁹.0¹³,¹⁸.0¹⁸,²⁰]henicos-15-en-14-one)

3D Structure for NP0203634 ((1s,2s,5s,6r,9r,12s,13r,17s,18r,20r)-6-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-8,17-dihydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.0²,⁹.0⁵,⁹.0¹³,¹⁸.0¹⁸,²⁰]henicos-15-en-14-one)