SCS-C003545

scedogiine E

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Aromadendrane sesquiterpenoids

Chemical Structure

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Source Information

Scedosporium dehoogii (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Microascales Family Microascaceae Genus Scedosporium Species Scedosporium dehoogii

Sanya

DOI: 10.1039/c6ra21142a · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

234.3 Da

Threshold ≤ 500

ALogP

2.42

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:

234.3390 Da

SMILES:

C[C@H]1C[C@@H](O)[C@H]2[C@@H]([C@@H]3C1=CC(=O)[C@@H]3C)C2(C)C

InChIKey:

                        QSFFRZSIPNECKW-HOIOMSMXSA-N
                        
                    

InChI:

InChI=1S/C15H22O2/c1-7-5-11(17)13-14(15(13,3)4)12-8(2)10(16)6-9(7)12/h6-8,11-14,17H,5H2,1-4H3/t7-,8-,11+,12-,13-,14+/m0/s1

Calculated Properties

ALogP:

2.421 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-C003545

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Aromadendrane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27561

Biological Activity Data

No bioactivity data available for this compound.

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