SCS-C000189

chondrosterin B

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Hirsutane sesquiterpenoids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

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Source Information

Chondrostereum sp. (NA)

Kingdom Fungi Phylum Basidiomycota Class Agaricomycetes Order Agaricales Family Cyphellaceae Genus Chondrostereum Species NA

South China Sea

DOI: 10.3390/md10030627 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

246.3 Da

Threshold ≤ 500

ALogP

1.81

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H18O3

Molecular Weight:

246.3000 Da

SMILES:

C[C@H]1C(=O)C=C2C=C3C(=O)C(C)(C)C[C@@]3(O)[C@@]21C

InChIKey:

                        QGNVEKYDTQENAF-SVGYWBMUSA-N
                        
                    

InChI:

InChI=1S/C15H18O3/c1-8-11(16)6-9-5-10-12(17)13(2,3)7-15(10,18)14(8,9)4/h5-6,8,18H,7H2,1-4H3/t8-,14+,15-/m0/s1

Calculated Properties

ALogP:

1.808 lipophilicity

TPSA:

54.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000189

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Hirsutane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antiparasitic	IC50	—	3.1 μg/mL	10.3390/md10030627 Marine Drugs

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