SCS-C000192

chondrosterin E

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Protoilludane 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

234.3 Da

Threshold ≤ 500

ALogP

2.56

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H22O2

Molecular Weight:

234.3300 Da

SMILES:

CC1=CC(=O)[C@]2(C)[C@@H](O)[C@H]3CC(C)(C)C[C@H]3[C@H]12

InChIKey:

                        XKOIZSBVTCBENR-UXJQQSFASA-N
                        
                    

InChI:

InChI=1S/C15H22O2/c1-8-5-11(16)15(4)12(8)9-6-14(2,3)7-10(9)13(15)17/h5,9-10,12-13,17H,6-7H2,1-4H3/t9-,10+,12+,13+,15+/m1/s1

Calculated Properties

ALogP:

2.565 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000192

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Protoilludane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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