NP-MRD: Showing NP-Card for (+)-beta-Cyclocostunolide (NP0051862)

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Record Information

Version

2.0

Created at

2022-04-27 23:04:08 UTC

Updated at

2022-04-27 23:04:08 UTC

NP-MRD ID

NP0051862

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-beta-Cyclocostunolide

Description

Beta-Cyclocostunolide belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton. (+)-beta-Cyclocostunolide is found in Bidens subalternans, Frullania tamarisci, Frullania usamiensis, Moquiniastrum paniculatum, Loxothysanus sinuatus, Magnolia sinica, Oxylobus arbutifolius, Oxylobus oaxacanus, Saussurea lappa and Schusterella chevalieri. (+)-beta-Cyclocostunolide was first documented in 2003 (PMID: 12620357). Based on a literature review a significant number of articles have been published on beta-Cyclocostunolide (PMID: 16864436) (PMID: 22803366) (PMID: 31487158) (PMID: 25068579) (PMID: 22803370) (PMID: 21121241).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 37 39  0  0  0  0  0  0  0  0999 V2000
    4.2633    0.2619   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    0.7489   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    2.0560   -0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166    2.9651   -1.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    2.1213   -0.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792    0.8031   -0.5357 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9516    0.2137    0.2734 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8009   -1.2584    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -1.6438    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6763   -0.9581    0.2468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8022   -1.4613   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529   -1.1869    0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273   -0.6548    0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028    0.6932   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    1.3218   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    2.6433    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262    0.5490    0.2792 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5502   -0.6934   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9660    0.8022   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880    0.2384   -1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    0.6209    1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004   -1.7275    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684   -1.6711   -0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5611   -1.3861    1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410   -2.7419    0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102   -2.2214   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131   -1.9995   -1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -0.6719   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202   -0.6245    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676   -2.2535    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053   -0.6775    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -1.3733   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9425    0.6686   -1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805    1.3377   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4352    3.2750   -0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564    3.1240    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551    0.7607    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 15 17  1  0
 17  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  2  0
  3  2  1  0
  2  1  2  3
  2  7  1  0
  7  8  1  0
  8  9  1  0
 17 10  1  0
  7  6  1  0
  9 10  1  0
 11 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 13 32  1  0
 14 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 17 37  1  1
  6 20  1  6
  1 18  1  0
  1 19  1  0
  7 21  1  1
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
M  END


  Mrv1652304282201042D          

 17 19  0  0  1  0            999 V2000
    5.1704    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.4383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9112   -0.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7358   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -0.2372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6966    0.4640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1640    1.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6989    1.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -0.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -1.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 10 15  1  1  0  0  0
 15 16  2  0  0  0  0
  6 17  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0051862

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12CCCC(=C)[C@@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15+/m0/s1

> <INCHI_KEY>
XUYAKPXYKQEFPD-SFDCQRBFSA-N

> <FORMULA>
C15H20O2

> <MOLECULAR_WEIGHT>
232.323

> <EXACT_MASS>
232.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.41575634326147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,5aR,9aS,9bS)-5a-methyl-3,9-dimethylidene-dodecahydronaphtho[1,2-b]furan-2-one

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.4359290519999997

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.865877512838696

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
66.1204

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-cyclocostunolide

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       9.651   0.722   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.923   2.079   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.384   2.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.656   3.484   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.573   0.818   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.301  -0.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.840  -0.587   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.490  -1.848   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.950  -1.800   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.222  -0.443   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.034   0.866   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.039   2.042   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.614   1.460   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.305   2.271   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.727  -0.076   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.551  -1.070   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.029  -1.896   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11                                                  
CONECT    6    5    7    8   17                                             
CONECT    7    6    1                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10    5   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   10   16                                                  
CONECT   16   15                                                            
CONECT   17    6                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

View in JSmol

Synonyms

Value	Source
b-Cyclocostunolide	Generator
Β-cyclocostunolide	Generator

Chemical Formula

C₁₅H₂₀O₂

Average Mass

232.3230 Da

Monoisotopic Mass

232.14633 Da

IUPAC Name

(3aS,5aR,9aS,9bS)-5a-methyl-3,9-dimethylidene-dodecahydronaphtho[1,2-b]furan-2-one

Traditional Name

β-cyclocostunolide

CAS Registry Number

Not Available

SMILES

C[C@]12CCCC(=C)[C@@H]1[C@H]1OC(=O)C(=C)[C@@H]1CC2

InChI Identifier

InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15+/m0/s1

InChI Key

XUYAKPXYKQEFPD-SFDCQRBFSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Bidens subalternans	LOTUS Database	35616633
Frullania tamarisci	Plant	KNApSAcK
Frullania usamiensis	LOTUS Database	35616633
Gochnatia paniculata	LOTUS Database	35616633
Loxothysanus sinuatus	LOTUS Database	35616633
Manglietiastrum sinicum	LOTUS Database	35616633
Oxylobus arbutifolius	LOTUS Database	35616633
Oxylobus oaxacanus	Plant	KNApSAcK
Saussurea costus	Plant	KNApSAcK
Schusterella chevalieri	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eudesmanolides, secoeudesmanolides, and derivatives. These are terpenoids with a structure based on the eudesmanolide (a 3,5a,9-trimethyl-naphtho[1,2-b]furan-2-one derivative) or secoeudesmanolide (a 3,6-dimethyl-5-(pentan-2-yl)-1-benzofuran-2-one derivative) skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Eudesmanolides, secoeudesmanolides, and derivatives

Alternative Parents

Substituents

Eudesmanolide
Sesquiterpenoid
Naphthofuran
Gamma butyrolactone
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

naphthofuran (CHEBI:10364 )
Eudesmanes (C09384 )

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	3.21	ALOGPS
logP	3.44	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	66.12 m³·mol⁻¹	ChemAxon
Polarizability	26.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

C00003242

Chemspider ID

390700

KEGG Compound ID

C09384

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

442192

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li S, An TY, Li J, Shen Q, Lou FC, Hu LH: PTP1B inhibitors from Saussrurea lappa. J Asian Nat Prod Res. 2006 Apr-May;8(3):281-6. doi: 10.1080/10286020412331286434. [PubMed:16864436 ]
Zhang T, Ma L, Wu F, Chen R: [Chemical constituents from a portion of ethanolicextract of Saussurea lappa roots]. Zhongguo Zhong Yao Za Zhi. 2012 May;37(9):1232-6. [PubMed:22803366 ]
Cala A, Zorrilla JG, Rial C, Molinillo JMG, Varela RM, Macias FA: Easy Access to Alkoxy, Amino, Carbamoyl, Hydroxy, and Thiol Derivatives of Sesquiterpene Lactones and Evaluation of Their Bioactivity on Parasitic Weeds. J Agric Food Chem. 2019 Sep 25;67(38):10764-10773. doi: 10.1021/acs.jafc.9b03098. Epub 2019 Sep 16. [PubMed:31487158 ]
Kumar A, Kumar S, Kumar D, Agnihotri VK: UPLC/MS/MS method for quantification and cytotoxic activity of sesquiterpene lactones isolated from Saussurea lappa. J Ethnopharmacol. 2014 Sep 11;155(2):1393-7. doi: 10.1016/j.jep.2014.07.037. Epub 2014 Jul 25. [PubMed:25068579 ]
Wei H, He C, Peng Y, Ma G, Xiao P: [Chemical constituents of Dolomiaea souliei]. Zhongguo Zhong Yao Za Zhi. 2012 May;37(9):1249-53. [PubMed:22803370 ]
Duan JA, Hou P, Tang Y, Liu P, Su S, Liu H: A new sesquiterpene and other constituents from Saussurea lappa root. Nat Prod Commun. 2010 Oct;5(10):1531-4. [PubMed:21121241 ]
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Showing NP-Card for (+)-beta-Cyclocostunolide (NP0051862)

MOL for NP0051862 ((+)-beta-Cyclocostunolide)

3D MOL for NP0051862 ((+)-beta-Cyclocostunolide)

3D SDF for NP0051862 ((+)-beta-Cyclocostunolide)

3D-SDF for NP0051862 ((+)-beta-Cyclocostunolide)

PDB for NP0051862 ((+)-beta-Cyclocostunolide)

3D PDB for NP0051862 ((+)-beta-Cyclocostunolide)

SMILES for NP0051862 ((+)-beta-Cyclocostunolide)

INCHI for NP0051862 ((+)-beta-Cyclocostunolide)

Structure for NP0051862 ((+)-beta-Cyclocostunolide)

3D Structure for NP0051862 ((+)-beta-Cyclocostunolide)