NP-MRD: Showing NP-Card for (1s,4r,5s,8r,9r,11r,12s,13r,14r,16r,18s)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.1¹⁴,¹⁸.0¹,¹³.0⁴,¹².0⁵,⁹]henicosane-13-carbaldehyde (NP0189291)

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Record Information

Version

2.0

Created at

2022-09-04 05:45:24 UTC

Updated at

2022-09-04 05:45:24 UTC

NP-MRD ID

NP0189291

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,4r,5s,8r,9r,11r,12s,13r,14r,16r,18s)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.1¹⁴,¹⁸.0¹,¹³.0⁴,¹².0⁵,⁹]henicosane-13-carbaldehyde

Description

Bryophyllin A, also known as bryotoxin C, belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. (1s,4r,5s,8r,9r,11r,12s,13r,14r,16r,18s)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.1¹⁴,¹⁸.0¹,¹³.0⁴,¹².0⁵,⁹]henicosane-13-carbaldehyde is found in Kalanchoe delagoensis, Kalanchoe laciniata and Kalanchoe pinnata. (1s,4r,5s,8r,9r,11r,12s,13r,14r,16r,18s)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.1¹⁴,¹⁸.0¹,¹³.0⁴,¹².0⁵,⁹]henicosane-13-carbaldehyde was first documented in 2012 (PMID: 22405256). Based on a literature review a small amount of articles have been published on Bryophyllin A (PMID: 24072500) (PMID: 35408681) (PMID: 26132852) (PMID: 25230494).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042207452D          

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M  END

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M  END


  Mrv1652309042207452D          

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 27 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 33  1  0  0  0  0
 32 34  1  1  0  0  0
  2 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189291

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@]45C[C@@H]6C[C@@H](O[C@@](C)(O6)O4)[C@]35C=O)[C@@]1(O)CC[C@@H]2C1=COC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O8/c1-22-11-18(28)21-17(26(22,30)8-6-16(22)14-3-4-20(29)31-12-14)5-7-24-10-15-9-19(25(21,24)13-27)33-23(2,32-15)34-24/h3-4,12-13,15-19,21,28,30H,5-11H2,1-2H3/t15-,16+,17+,18+,19+,21+,22+,23+,24-,25+,26-/m0/s1

> <INCHI_KEY>
BMRNQSAXDJQXEL-BGJAGFQLSA-N

> <FORMULA>
C26H32O8

> <MOLECULAR_WEIGHT>
472.534

> <EXACT_MASS>
472.20971799

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
48.19930364353357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4R,5S,8S,9R,11R,12S,13R,14R,16R,18S)-5,11-dihydroxy-9,16-dimethyl-8-(2-oxo-2H-pyran-5-yl)-15,17,20-trioxahexacyclo[14.3.1.1^{14,18}.0^{1,13}.0^{4,12}.0^{5,9}]henicosane-13-carbaldehyde

> <JCHEM_LOGP>
1.0151982803333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.958653771662217

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.077008474299493

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8556404351471913

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000002

> <JCHEM_REFRACTIVITY>
119.23389999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,5S,8S,9R,11R,12S,13R,14R,16R,18S)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.1^{14,18}.0^{1,13}.0^{4,12}.0^{5,9}]henicosane-13-carbaldehyde

> <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      -0.259  -0.552   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.030   0.573   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.445   1.089   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.784   2.086   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.493   3.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.046   3.130   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.939   2.058   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.103   1.898   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.507   1.454   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.253  -0.007   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.585   2.465   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.046   3.935   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.150   5.279   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.549   4.270   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.591   3.136   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.872   4.874   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.131   3.151   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.024   4.406   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.383   5.806   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.276   7.061   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.809   6.915   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.702   8.170   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      13.449   5.515   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.557   4.260   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.621   1.691   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.384   0.773   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.129   1.666   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.083   0.047   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.626   1.331   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.260  -0.221   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.785  -0.744   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.591   0.319   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.187   1.009   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.206  -0.537   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   34                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   11   32                                             
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   29                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17   27                                             
CONECT   16   15                                                            
CONECT   17   15   18   25                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
CONECT   25   17   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   15   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   11   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31    8   33   34                                             
CONECT   33   32    4                                                       
CONECT   34   32    2                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   80    0
END

View in JSmol

Synonyms

Value	Source
Bryophyllin-a	MeSH
Bryotoxin C	MeSH

Chemical Formula

C₂₆H₃₂O₈

Average Mass

472.5340 Da

Monoisotopic Mass

472.20972 Da

IUPAC Name

(1S,4R,5S,8S,9R,11R,12S,13R,14R,16R,18S)-5,11-dihydroxy-9,16-dimethyl-8-(2-oxo-2H-pyran-5-yl)-15,17,20-trioxahexacyclo[14.3.1.1^{14,18}.0^{1,13}.0^{4,12}.0^{5,9}]henicosane-13-carbaldehyde

Traditional Name

(1S,4R,5S,8S,9R,11R,12S,13R,14R,16R,18S)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.1^{14,18}.0^{1,13}.0^{4,12}.0^{5,9}]henicosane-13-carbaldehyde

CAS Registry Number

Not Available

SMILES

C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@@]45C[C@@H]6C[C@@H](O[C@@](C)(O6)O4)[C@]35C=O)[C@@]1(O)CC[C@@H]2C1=COC(=O)C=C1

InChI Identifier

InChI=1S/C26H32O8/c1-22-11-18(28)21-17(26(22,30)8-6-16(22)14-3-4-20(29)31-12-14)5-7-24-10-15-9-19(25(21,24)13-27)33-23(2,32-15)34-24/h3-4,12-13,15-19,21,28,30H,5-11H2,1-2H3/t15-,16+,17+,18+,19+,21+,22+,23+,24-,25+,26-/m0/s1

InChI Key

BMRNQSAXDJQXEL-BGJAGFQLSA-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
Kalanchoe delagoensis	LOTUS Database	35616633
Kalanchoe laciniata	LOTUS Database	35616633
Kalanchoe pinnata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Bufanolides and derivatives

Alternative Parents

Substituents

Bufanolide-skeleton
Carboxylic acid orthoester
Pyranone
Ortho ester
Meta-dioxane
Pyran
Heteroaromatic compound
Cyclic alcohol
Tertiary alcohol
Lactone
Secondary alcohol
Orthocarboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aldehyde
Alcohol
Organooxygen compound
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
logP	1.02	ChemAxon
pKa (Strongest Acidic)	14.08	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	119.23 m³·mol⁻¹	ChemAxon
Polarizability	48.2 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00003606

Chemspider ID

4589994

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5488801

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Furer K, Raith M, Brenneisen R, Mennet M, Simoes-Wust AP, von Mandach U, Hamburger M, Potterat O: Two new flavonol glycosides and a metabolite profile of Bryophyllum pinnatum, a phytotherapeutic used in obstetrics and gynaecology. Planta Med. 2013 Nov;79(16):1565-71. doi: 10.1055/s-0033-1350808. Epub 2013 Sep 26. [PubMed:24072500 ]
Stefanowicz-Hajduk J, Hering A, Gucwa M, Sztormowska-Achranowicz K, Kowalczyk M, Soluch A, Ochocka JR: An In Vitro Anticancer, Antioxidant, and Phytochemical Study on Water Extract of Kalanchoe daigremontiana Raym.-Hamet and H. Perrier. Molecules. 2022 Mar 31;27(7):2280. doi: 10.3390/molecules27072280. [PubMed:35408681 ]
Oufir M, Seiler C, Gerodetti M, Gerber J, Furer K, Mennet-von Eiff M, Elsas SM, Brenneisen R, von Mandach U, Hamburger M, Potterat O: Quantification of Bufadienolides in Bryophyllum pinnatum Leaves and Manufactured Products by UHPLC-ESIMS/MS. Planta Med. 2015 Aug;81(12-13):1190-7. doi: 10.1055/s-0035-1546126. Epub 2015 Jul 1. [PubMed:26132852 ]
Hidayat AT, Zainuddin A, Dono D, Hermawan W, Hayashi H, Supratman U: Synthetic and structure-activity relationship of insecticidal bufadienolides. Nat Prod Commun. 2014 Jul;9(7):925-7. [PubMed:25230494 ]
Mahata S, Maru S, Shukla S, Pandey A, Mugesh G, Das BC, Bharti AC: Anticancer property of Bryophyllum pinnata (Lam.) Oken. leaf on human cervical cancer cells. BMC Complement Altern Med. 2012 Mar 10;12:15. doi: 10.1186/1472-6882-12-15. [PubMed:22405256 ]
LOTUS database [Link]

Showing NP-Card for (1s,4r,5s,8r,9r,11r,12s,13r,14r,16r,18s)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.1¹⁴,¹⁸.0¹,¹³.0⁴,¹².0⁵,⁹]henicosane-13-carbaldehyde (NP0189291)

MOL for NP0189291 ((1s,4r,5s,8r,9r,11r,12s,13r,14r,16r,18s)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.1¹⁴,¹⁸.0¹,¹³.0⁴,¹².0⁵,⁹]henicosane-13-carbaldehyde)

3D MOL for NP0189291 ((1s,4r,5s,8r,9r,11r,12s,13r,14r,16r,18s)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.1¹⁴,¹⁸.0¹,¹³.0⁴,¹².0⁵,⁹]henicosane-13-carbaldehyde)

3D SDF for NP0189291 ((1s,4r,5s,8r,9r,11r,12s,13r,14r,16r,18s)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.1¹⁴,¹⁸.0¹,¹³.0⁴,¹².0⁵,⁹]henicosane-13-carbaldehyde)

3D-SDF for NP0189291 ((1s,4r,5s,8r,9r,11r,12s,13r,14r,16r,18s)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.1¹⁴,¹⁸.0¹,¹³.0⁴,¹².0⁵,⁹]henicosane-13-carbaldehyde)

PDB for NP0189291 ((1s,4r,5s,8r,9r,11r,12s,13r,14r,16r,18s)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.1¹⁴,¹⁸.0¹,¹³.0⁴,¹².0⁵,⁹]henicosane-13-carbaldehyde)

3D PDB for NP0189291 ((1s,4r,5s,8r,9r,11r,12s,13r,14r,16r,18s)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.1¹⁴,¹⁸.0¹,¹³.0⁴,¹².0⁵,⁹]henicosane-13-carbaldehyde)

SMILES for NP0189291 ((1s,4r,5s,8r,9r,11r,12s,13r,14r,16r,18s)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.1¹⁴,¹⁸.0¹,¹³.0⁴,¹².0⁵,⁹]henicosane-13-carbaldehyde)

INCHI for NP0189291 ((1s,4r,5s,8r,9r,11r,12s,13r,14r,16r,18s)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.1¹⁴,¹⁸.0¹,¹³.0⁴,¹².0⁵,⁹]henicosane-13-carbaldehyde)

Structure for NP0189291 ((1s,4r,5s,8r,9r,11r,12s,13r,14r,16r,18s)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.1¹⁴,¹⁸.0¹,¹³.0⁴,¹².0⁵,⁹]henicosane-13-carbaldehyde)

3D Structure for NP0189291 ((1s,4r,5s,8r,9r,11r,12s,13r,14r,16r,18s)-5,11-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.1¹⁴,¹⁸.0¹,¹³.0⁴,¹².0⁵,⁹]henicosane-13-carbaldehyde)