NP-MRD: Showing NP-Card for (1r,2s,4s,6r,7s,8s,10r,11s,13s,15r,19r,22s,24r)-11,13,24-trihydroxy-7,21,21-trimethyl-8-[(2s)-4-methyl-5-oxo-2h-furan-2-yl]-3,9,16,20-tetraoxaheptacyclo[11.11.0.0²,⁴.0²,¹⁰.0⁶,¹⁰.0¹⁵,¹⁹.0¹⁵,²²]tetracosan-17-one (NP0200297)

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Record Information

Version

2.0

Created at

2022-09-04 19:06:31 UTC

Updated at

2022-09-04 19:06:31 UTC

NP-MRD ID

NP0200297

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,4s,6r,7s,8s,10r,11s,13s,15r,19r,22s,24r)-11,13,24-trihydroxy-7,21,21-trimethyl-8-[(2s)-4-methyl-5-oxo-2h-furan-2-yl]-3,9,16,20-tetraoxaheptacyclo[11.11.0.0²,⁴.0²,¹⁰.0⁶,¹⁰.0¹⁵,¹⁹.0¹⁵,²²]tetracosan-17-one

Description

Kadcoccilactone J belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. (1r,2s,4s,6r,7s,8s,10r,11s,13s,15r,19r,22s,24r)-11,13,24-trihydroxy-7,21,21-trimethyl-8-[(2s)-4-methyl-5-oxo-2h-furan-2-yl]-3,9,16,20-tetraoxaheptacyclo[11.11.0.0²,⁴.0²,¹⁰.0⁶,¹⁰.0¹⁵,¹⁹.0¹⁵,²²]tetracosan-17-one is found in Kadsura coccinea. Based on a literature review very few articles have been published on Kadcoccilactone J.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042221062D          

 38 45  0  0  1  0            999 V2000
    0.5163    3.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309042221062D          

 38 45  0  0  1  0            999 V2000
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    2.7444   -1.0868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2323   -1.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122   -1.8420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5913   -1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162   -0.9532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8006   -0.4039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0056   -0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1038    1.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789    1.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341    2.2848    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
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  1  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  1  0  0  0
  7 29  1  0  0  0  0
 29 30  1  1  0  0  0
 31 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  6  0  0  0
  7 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  6  0  0  0
  4 36  1  0  0  0  0
 36 37  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0200297

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@H](O[C@@]23[C@@H]1C[C@@H]1O[C@]21[C@@H]1[C@H](O)C[C@H]2C(C)(C)O[C@@H]4CC(=O)O[C@]24C[C@@]1(O)C[C@@H]3O)[C@H]1OC(=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O10/c1-11-5-15(34-23(11)32)21-12(2)13-6-19-28(36-19)22-14(29)7-16-24(3,4)35-18-8-20(31)37-26(16,18)10-25(22,33)9-17(30)27(13,28)38-21/h5,12-19,21-22,29-30,33H,6-10H2,1-4H3/t12-,13+,14+,15-,16-,17-,18+,19-,21-,22+,25-,26+,27+,28+/m0/s1

> <INCHI_KEY>
QVDSQJYLZJYHMK-JWQZLAEKSA-N

> <FORMULA>
C28H36O10

> <MOLECULAR_WEIGHT>
532.586

> <EXACT_MASS>
532.230847359

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
54.07417691565345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S,24R)-11,13,24-trihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]-3,9,16,20-tetraoxaheptacyclo[11.11.0.0^{2,4}.0^{2,10}.0^{6,10}.0^{15,19}.0^{15,22}]tetracosan-17-one

> <JCHEM_LOGP>
-0.21271293366666683

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.633488337350872

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.329777974134846

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9128332055436594

> <JCHEM_POLAR_SURFACE_AREA>
144.28000000000003

> <JCHEM_REFRACTIVITY>
127.19740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S,24R)-11,13,24-trihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-3,9,16,20-tetraoxaheptacyclo[11.11.0.0^{2,4}.0^{2,10}.0^{6,10}.0^{15,19}.0^{15,22}]tetracosan-17-one

> <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       0.964   5.953   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.810   4.421   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.959   3.396   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.339   1.986   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.115   0.656   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.647   0.502   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.974  -1.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.287   0.504   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.138   1.530   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.750   0.987   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.899  -0.038   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.099   1.489   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.070   0.578   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.673   0.015   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.494   1.006   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.072   2.434   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.256   3.740   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.608   2.325   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.980   0.831   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.159  -0.160   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.581  -1.587   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.061  -2.012   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.313  -3.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.045  -1.479   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.108  -2.701   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.569  -2.731   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.928  -4.132   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.585  -1.546   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.123  -2.029   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.034  -3.270   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.503  -3.438   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.970  -3.284   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.644  -1.779   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.494  -0.754   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.010  -1.081   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.194   2.140   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.521   3.645   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.930   4.265   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   37                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   36                                                  
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   29   33                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   28                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19   24                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   14   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   11   29                                                  
CONECT   29   28    7   30   31                                             
CONECT   30   29   31                                                       
CONECT   31   30   29   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32    7   34                                                  
CONECT   34   33    5   35                                                  
CONECT   35   34                                                            
CONECT   36    4   37                                                       
CONECT   37   36    2   38                                                  
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₆O₁₀

Average Mass

532.5860 Da

Monoisotopic Mass

532.23085 Da

IUPAC Name

(1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S,24R)-11,13,24-trihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]-3,9,16,20-tetraoxaheptacyclo[11.11.0.0^{2,4}.0^{2,10}.0^{6,10}.0^{15,19}.0^{15,22}]tetracosan-17-one

Traditional Name

(1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S,24R)-11,13,24-trihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-3,9,16,20-tetraoxaheptacyclo[11.11.0.0^{2,4}.0^{2,10}.0^{6,10}.0^{15,19}.0^{15,22}]tetracosan-17-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@H](O[C@@]23[C@@H]1C[C@@H]1O[C@]21[C@@H]1[C@H](O)C[C@H]2C(C)(C)O[C@@H]4CC(=O)O[C@]24C[C@@]1(O)C[C@@H]3O)[C@H]1OC(=O)C(C)=C1

InChI Identifier

InChI=1S/C28H36O10/c1-11-5-15(34-23(11)32)21-12(2)13-6-19-28(36-19)22-14(29)7-16-24(3,4)35-18-8-20(31)37-26(16,18)10-25(22,33)9-17(30)27(13,28)38-21/h5,12-19,21-22,29-30,33H,6-10H2,1-4H3/t12-,13+,14+,15-,16-,17-,18+,19-,21-,22+,25-,26+,27+,28+/m0/s1

InChI Key

QVDSQJYLZJYHMK-JWQZLAEKSA-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
Kadsura coccinea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Furofuran
2-furanone
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Pyran
Cyclic alcohol
Dihydrofuran
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary alcohol
Lactone
Carboxylic acid ester
Secondary alcohol
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Polyol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
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
logP	-0.21	ChemAxon
pKa (Strongest Acidic)	12.33	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	144.28 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	127.2 m³·mol⁻¹	ChemAxon
Polarizability	54.07 Å³	ChemAxon
Number of Rings	8	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

C00039530

Chemspider ID

32742432

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145709376

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,4s,6r,7s,8s,10r,11s,13s,15r,19r,22s,24r)-11,13,24-trihydroxy-7,21,21-trimethyl-8-[(2s)-4-methyl-5-oxo-2h-furan-2-yl]-3,9,16,20-tetraoxaheptacyclo[11.11.0.0²,⁴.0²,¹⁰.0⁶,¹⁰.0¹⁵,¹⁹.0¹⁵,²²]tetracosan-17-one (NP0200297)

MOL for NP0200297 ((1r,2s,4s,6r,7s,8s,10r,11s,13s,15r,19r,22s,24r)-11,13,24-trihydroxy-7,21,21-trimethyl-8-[(2s)-4-methyl-5-oxo-2h-furan-2-yl]-3,9,16,20-tetraoxaheptacyclo[11.11.0.0²,⁴.0²,¹⁰.0⁶,¹⁰.0¹⁵,¹⁹.0¹⁵,²²]tetracosan-17-one)

3D MOL for NP0200297 ((1r,2s,4s,6r,7s,8s,10r,11s,13s,15r,19r,22s,24r)-11,13,24-trihydroxy-7,21,21-trimethyl-8-[(2s)-4-methyl-5-oxo-2h-furan-2-yl]-3,9,16,20-tetraoxaheptacyclo[11.11.0.0²,⁴.0²,¹⁰.0⁶,¹⁰.0¹⁵,¹⁹.0¹⁵,²²]tetracosan-17-one)

3D SDF for NP0200297 ((1r,2s,4s,6r,7s,8s,10r,11s,13s,15r,19r,22s,24r)-11,13,24-trihydroxy-7,21,21-trimethyl-8-[(2s)-4-methyl-5-oxo-2h-furan-2-yl]-3,9,16,20-tetraoxaheptacyclo[11.11.0.0²,⁴.0²,¹⁰.0⁶,¹⁰.0¹⁵,¹⁹.0¹⁵,²²]tetracosan-17-one)

3D-SDF for NP0200297 ((1r,2s,4s,6r,7s,8s,10r,11s,13s,15r,19r,22s,24r)-11,13,24-trihydroxy-7,21,21-trimethyl-8-[(2s)-4-methyl-5-oxo-2h-furan-2-yl]-3,9,16,20-tetraoxaheptacyclo[11.11.0.0²,⁴.0²,¹⁰.0⁶,¹⁰.0¹⁵,¹⁹.0¹⁵,²²]tetracosan-17-one)

PDB for NP0200297 ((1r,2s,4s,6r,7s,8s,10r,11s,13s,15r,19r,22s,24r)-11,13,24-trihydroxy-7,21,21-trimethyl-8-[(2s)-4-methyl-5-oxo-2h-furan-2-yl]-3,9,16,20-tetraoxaheptacyclo[11.11.0.0²,⁴.0²,¹⁰.0⁶,¹⁰.0¹⁵,¹⁹.0¹⁵,²²]tetracosan-17-one)

3D PDB for NP0200297 ((1r,2s,4s,6r,7s,8s,10r,11s,13s,15r,19r,22s,24r)-11,13,24-trihydroxy-7,21,21-trimethyl-8-[(2s)-4-methyl-5-oxo-2h-furan-2-yl]-3,9,16,20-tetraoxaheptacyclo[11.11.0.0²,⁴.0²,¹⁰.0⁶,¹⁰.0¹⁵,¹⁹.0¹⁵,²²]tetracosan-17-one)

SMILES for NP0200297 ((1r,2s,4s,6r,7s,8s,10r,11s,13s,15r,19r,22s,24r)-11,13,24-trihydroxy-7,21,21-trimethyl-8-[(2s)-4-methyl-5-oxo-2h-furan-2-yl]-3,9,16,20-tetraoxaheptacyclo[11.11.0.0²,⁴.0²,¹⁰.0⁶,¹⁰.0¹⁵,¹⁹.0¹⁵,²²]tetracosan-17-one)

INCHI for NP0200297 ((1r,2s,4s,6r,7s,8s,10r,11s,13s,15r,19r,22s,24r)-11,13,24-trihydroxy-7,21,21-trimethyl-8-[(2s)-4-methyl-5-oxo-2h-furan-2-yl]-3,9,16,20-tetraoxaheptacyclo[11.11.0.0²,⁴.0²,¹⁰.0⁶,¹⁰.0¹⁵,¹⁹.0¹⁵,²²]tetracosan-17-one)

Structure for NP0200297 ((1r,2s,4s,6r,7s,8s,10r,11s,13s,15r,19r,22s,24r)-11,13,24-trihydroxy-7,21,21-trimethyl-8-[(2s)-4-methyl-5-oxo-2h-furan-2-yl]-3,9,16,20-tetraoxaheptacyclo[11.11.0.0²,⁴.0²,¹⁰.0⁶,¹⁰.0¹⁵,¹⁹.0¹⁵,²²]tetracosan-17-one)

3D Structure for NP0200297 ((1r,2s,4s,6r,7s,8s,10r,11s,13s,15r,19r,22s,24r)-11,13,24-trihydroxy-7,21,21-trimethyl-8-[(2s)-4-methyl-5-oxo-2h-furan-2-yl]-3,9,16,20-tetraoxaheptacyclo[11.11.0.0²,⁴.0²,¹⁰.0⁶,¹⁰.0¹⁵,¹⁹.0¹⁵,²²]tetracosan-17-one)