SCS-C000201

pseuboydones B

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Aromadendrane sesquiterpenoids

Chemical Structure

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Source Information

Pseudallescheria boydii F19-1 (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Microascales Family Microascaceae Genus Pseudallescheria Species Pseudallescheria boydii

South China Sea

DOI: 10.1039/c6ra06661e · 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]1CC[C@@H]2[C@H]([C@@H]3C1=CC(=O)[C@@H]3C)[C@]2(C)CO

InChIKey:

                        SPWVRCPZVAYVRO-XAWWPNRFSA-N
                        
                    

InChI:

InChI=1S/C15H22O2/c1-8-4-5-11-14(15(11,3)7-16)13-9(2)12(17)6-10(8)13/h6,8-9,11,13-14,16H,4-5,7H2,1-3H3/t8-,9-,11+,13-,14+,15+/m0/s1

Calculated Properties

ALogP:

2.422 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-C000201

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

Biological Activity Data

No bioactivity data available for this compound.

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