NP-MRD: Showing NP-Card for (2ar,3r,4r,5s,5ar,6as,6br,10ar,11r,12as,12bs,12cs)-2a,4,5a,11-tetrahydroxy-10a-methoxy-3,3',4',6b,12c-pentamethyl-2,3,4,6,6a,10,11,12,12a,12b-decahydro-1h-spiro[cyclohexa[j]aceanthrylene-5,2'-furan]-5',7-dione (NP0242754)

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Record Information

Version

1.0

Created at

2022-09-07 03:08:32 UTC

Updated at

2022-09-07 03:08:33 UTC

NP-MRD ID

NP0242754

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2ar,3r,4r,5s,5ar,6as,6br,10ar,11r,12as,12bs,12cs)-2a,4,5a,11-tetrahydroxy-10a-methoxy-3,3',4',6b,12c-pentamethyl-2,3,4,6,6a,10,11,12,12a,12b-decahydro-1h-spiro[cyclohexa[j]aceanthrylene-5,2'-furan]-5',7-dione

Description

Jaborosalactone 12 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. (2ar,3r,4r,5s,5ar,6as,6br,10ar,11r,12as,12bs,12cs)-2a,4,5a,11-tetrahydroxy-10a-methoxy-3,3',4',6b,12c-pentamethyl-2,3,4,6,6a,10,11,12,12a,12b-decahydro-1h-spiro[cyclohexa[j]aceanthrylene-5,2'-furan]-5',7-dione is found in Jaborosa odonelliana. It was first documented in 2006 (PMID: 16724841). Based on a literature review a significant number of articles have been published on jaborosalactone 12 (PMID: 36088123) (PMID: 36088122) (PMID: 24878636) (PMID: 17711343).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072205082D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309072205082D          

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    4.0941    2.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133    2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739    1.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7827    1.0308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5027    1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2115    1.0114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9315    1.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539    1.0501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5957    0.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  1  0  0  0
 31 36  1  0  0  0  0
 27 36  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0242754

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@]12CC=CC(=O)[C@]1(C)[C@H]1C[C@@]3(O)[C@@]4(C)[C@@H](CC[C@@]4(O)[C@H](C)[C@@H](O)[C@]33OC(=O)C(C)=C3C)[C@@H]1C[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O8/c1-14-15(2)29(37-23(14)33)22(32)16(3)26(34)11-9-18-17-12-21(31)27(36-6)10-7-8-20(30)24(27,4)19(17)13-28(29,35)25(18,26)5/h7-8,16-19,21-22,31-32,34-35H,9-13H2,1-6H3/t16-,17+,18+,19+,21-,22-,24+,25+,26-,27+,28-,29+/m1/s1

> <INCHI_KEY>
LPBGVQXHMJPFQN-GCXMASHBSA-N

> <FORMULA>
C29H40O8

> <MOLECULAR_WEIGHT>
516.631

> <EXACT_MASS>
516.272318248

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.01866507616839

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2S,2'S,4'R,5'R,10'R,11'S,13'R,15'R,16'R,17'R,20'S)-4',13',15',17'-tetrahydroxy-5'-methoxy-3,4,10',16',20'-pentamethyl-5H-spiro[furan-2,14'-pentacyclo[11.6.1.0^{2,11}.0^{5,10}.0^{17,20}]icosan]-7'-ene-5,9'-dione

> <JCHEM_LOGP>
1.6716265813333322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.475203879885928

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.859656822264903

> <JCHEM_PKA_STRONGEST_BASIC>
-3.230806364282641

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
134.4363

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2S,2'S,4'R,5'R,10'R,11'S,13'R,15'R,16'R,17'R,20'S)-4',13',15',17'-tetrahydroxy-5'-methoxy-3,4,10',16',20'-pentamethylspiro[furan-2,14'-pentacyclo[11.6.1.0^{2,11}.0^{5,10}.0^{17,20}]icosan]-7'-ene-5,9'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      16.108   0.312   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.785   1.100   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.441   0.348   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.764  -0.440   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.743  -1.980   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.399  -2.732   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.076  -1.944   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.732  -2.695   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.097  -0.404   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.753  -1.156   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.773   0.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.429  -0.368   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.106   0.420   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.870  -1.101   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.316   0.002   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.079  -1.335   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.043  -2.474   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.356  -3.982   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.639  -1.841   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.302  -2.605   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.808  -0.311   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.668   0.725   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.185   1.048   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.727   1.544   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.526   2.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.396   3.596   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.997   3.006   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.982   4.164   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.642   4.404   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.171   4.223   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.471   2.712   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.794   1.924   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.138   2.676   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.461   1.888   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.805   2.640   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.127   1.960   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.712   1.353   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9   34                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    3   10   11                                             
CONECT   10    9                                                            
CONECT   11    9   12   32                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   36                                             
CONECT   14   13                                                            
CONECT   15   13   16   21   23                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   15   22                                                  
CONECT   22   21                                                            
CONECT   23   15   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   36                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   11   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33    3   35                                                  
CONECT   35   34                                                            
CONECT   36   31   27   13   37                                             
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀O₈

Average Mass

516.6310 Da

Monoisotopic Mass

516.27232 Da

IUPAC Name

(1'S,2S,2'S,4'R,5'R,10'R,11'S,13'R,15'R,16'R,17'R,20'S)-4',13',15',17'-tetrahydroxy-5'-methoxy-3,4,10',16',20'-pentamethyl-5H-spiro[furan-2,14'-pentacyclo[11.6.1.0^{2,11}.0^{5,10}.0^{17,20}]icosan]-7'-ene-5,9'-dione

Traditional Name

(1'S,2S,2'S,4'R,5'R,10'R,11'S,13'R,15'R,16'R,17'R,20'S)-4',13',15',17'-tetrahydroxy-5'-methoxy-3,4,10',16',20'-pentamethylspiro[furan-2,14'-pentacyclo[11.6.1.0^{2,11}.0^{5,10}.0^{17,20}]icosan]-7'-ene-5,9'-dione

CAS Registry Number

Not Available

SMILES

CO[C@]12CC=CC(=O)[C@]1(C)[C@H]1C[C@@]3(O)[C@@]4(C)[C@@H](CC[C@@]4(O)[C@H](C)[C@@H](O)[C@]33OC(=O)C(C)=C3C)[C@@H]1C[C@H]2O

InChI Identifier

InChI=1S/C29H40O8/c1-14-15(2)29(37-23(14)33)22(32)16(3)26(34)11-9-18-17-12-21(31)27(36-6)10-7-8-20(30)24(27,4)19(17)13-28(29,35)25(18,26)5/h7-8,16-19,21-22,31-32,34-35H,9-13H2,1-6H3/t16-,17+,18+,19+,21-,22-,24+,25+,26-,27+,28-,29+/m1/s1

InChI Key

LPBGVQXHMJPFQN-GCXMASHBSA-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
Jaborosa odonelliana	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
22-hydroxysteroid
12-hydroxysteroid
6-hydroxysteroid
Hydroxysteroid
1-oxosteroid
Oxosteroid
17-hydroxysteroid
Cyclohexenone
2-furanone
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Lactone
Ketone
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	1.67	ChemAxon
pKa (Strongest Acidic)	12.86	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	134.44 m³·mol⁻¹	ChemAxon
Polarizability	54.02 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

Not Available

Chemspider ID

9213761

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11038588

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xu X, Rothrock MJ Jr, Reeves J, Kumar GD, Mishra A: Using E. coli population to predict foodborne pathogens in pastured poultry farms. Food Microbiol. 2022 Dec;108:104092. doi: 10.1016/j.fm.2022.104092. Epub 2022 Jul 14. [PubMed:36088123 ]
Lanzl MI, Zwietering MH, Abee T, den Besten HMW: Combining enrichment with multiplex real-time PCR leads to faster detection and identification of Campylobacter spp. in food compared to ISO 10272-1:2017. Food Microbiol. 2022 Dec;108:104117. doi: 10.1016/j.fm.2022.104117. Epub 2022 Aug 19. [PubMed:36088122 ]
Garcia ME, Nicotra VE, Oberti JC, Rios-Luci C, Leon LG, Marler L, Li G, Pezzuto JM, van Breemen RB, Padron JM, Hueso-Falcon I, Estevez-Braun A: Antiproliferative and quinone reductase-inducing activities of withanolides derivatives. Eur J Med Chem. 2014 Jul 23;82:68-81. doi: 10.1016/j.ejmech.2014.05.045. Epub 2014 May 20. [PubMed:24878636 ]
Ramacciotti NS, Nicotra VE: Withanolides from Jaborosa kurtzii. J Nat Prod. 2007 Sep;70(9):1513-5. doi: 10.1021/np0701780. Epub 2007 Aug 22. [PubMed:17711343 ]
Nicotra VE, Ramacciotti NS, Gil RR, Oberti JC, Feresin GE, Guerrero CA, Baggio RF, Garland MT, Burton G: Phytotoxic withanolides from Jaborosa rotacea. J Nat Prod. 2006 May;69(5):783-9. doi: 10.1021/np0600090. [PubMed:16724841 ]
LOTUS database [Link]

Showing NP-Card for (2ar,3r,4r,5s,5ar,6as,6br,10ar,11r,12as,12bs,12cs)-2a,4,5a,11-tetrahydroxy-10a-methoxy-3,3',4',6b,12c-pentamethyl-2,3,4,6,6a,10,11,12,12a,12b-decahydro-1h-spiro[cyclohexa[j]aceanthrylene-5,2'-furan]-5',7-dione (NP0242754)

MOL for NP0242754 ((2ar,3r,4r,5s,5ar,6as,6br,10ar,11r,12as,12bs,12cs)-2a,4,5a,11-tetrahydroxy-10a-methoxy-3,3',4',6b,12c-pentamethyl-2,3,4,6,6a,10,11,12,12a,12b-decahydro-1h-spiro[cyclohexa[j]aceanthrylene-5,2'-furan]-5',7-dione)

3D MOL for NP0242754 ((2ar,3r,4r,5s,5ar,6as,6br,10ar,11r,12as,12bs,12cs)-2a,4,5a,11-tetrahydroxy-10a-methoxy-3,3',4',6b,12c-pentamethyl-2,3,4,6,6a,10,11,12,12a,12b-decahydro-1h-spiro[cyclohexa[j]aceanthrylene-5,2'-furan]-5',7-dione)

3D SDF for NP0242754 ((2ar,3r,4r,5s,5ar,6as,6br,10ar,11r,12as,12bs,12cs)-2a,4,5a,11-tetrahydroxy-10a-methoxy-3,3',4',6b,12c-pentamethyl-2,3,4,6,6a,10,11,12,12a,12b-decahydro-1h-spiro[cyclohexa[j]aceanthrylene-5,2'-furan]-5',7-dione)

3D-SDF for NP0242754 ((2ar,3r,4r,5s,5ar,6as,6br,10ar,11r,12as,12bs,12cs)-2a,4,5a,11-tetrahydroxy-10a-methoxy-3,3',4',6b,12c-pentamethyl-2,3,4,6,6a,10,11,12,12a,12b-decahydro-1h-spiro[cyclohexa[j]aceanthrylene-5,2'-furan]-5',7-dione)

PDB for NP0242754 ((2ar,3r,4r,5s,5ar,6as,6br,10ar,11r,12as,12bs,12cs)-2a,4,5a,11-tetrahydroxy-10a-methoxy-3,3',4',6b,12c-pentamethyl-2,3,4,6,6a,10,11,12,12a,12b-decahydro-1h-spiro[cyclohexa[j]aceanthrylene-5,2'-furan]-5',7-dione)

3D PDB for NP0242754 ((2ar,3r,4r,5s,5ar,6as,6br,10ar,11r,12as,12bs,12cs)-2a,4,5a,11-tetrahydroxy-10a-methoxy-3,3',4',6b,12c-pentamethyl-2,3,4,6,6a,10,11,12,12a,12b-decahydro-1h-spiro[cyclohexa[j]aceanthrylene-5,2'-furan]-5',7-dione)

SMILES for NP0242754 ((2ar,3r,4r,5s,5ar,6as,6br,10ar,11r,12as,12bs,12cs)-2a,4,5a,11-tetrahydroxy-10a-methoxy-3,3',4',6b,12c-pentamethyl-2,3,4,6,6a,10,11,12,12a,12b-decahydro-1h-spiro[cyclohexa[j]aceanthrylene-5,2'-furan]-5',7-dione)

INCHI for NP0242754 ((2ar,3r,4r,5s,5ar,6as,6br,10ar,11r,12as,12bs,12cs)-2a,4,5a,11-tetrahydroxy-10a-methoxy-3,3',4',6b,12c-pentamethyl-2,3,4,6,6a,10,11,12,12a,12b-decahydro-1h-spiro[cyclohexa[j]aceanthrylene-5,2'-furan]-5',7-dione)

Structure for NP0242754 ((2ar,3r,4r,5s,5ar,6as,6br,10ar,11r,12as,12bs,12cs)-2a,4,5a,11-tetrahydroxy-10a-methoxy-3,3',4',6b,12c-pentamethyl-2,3,4,6,6a,10,11,12,12a,12b-decahydro-1h-spiro[cyclohexa[j]aceanthrylene-5,2'-furan]-5',7-dione)

3D Structure for NP0242754 ((2ar,3r,4r,5s,5ar,6as,6br,10ar,11r,12as,12bs,12cs)-2a,4,5a,11-tetrahydroxy-10a-methoxy-3,3',4',6b,12c-pentamethyl-2,3,4,6,6a,10,11,12,12a,12b-decahydro-1h-spiro[cyclohexa[j]aceanthrylene-5,2'-furan]-5',7-dione)