SCS-C004444

eutypellol A

Pathway: Terpenoids Superclass: Sesquiterpenoids

Chemical Structure

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Source Information

Peroneutypa scoparia (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Xylariales Family Diatrypaceae Genus Peroneutypa Species Peroneutypa scoparia

South China Sea

DOI: 10.1080/14786419.2016.1169418 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

180.3 Da

Threshold ≤ 500

ALogP

2.75

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H20O

Molecular Weight:

180.2910 Da

SMILES:

CC1=C[C@H]2[C@@H](CC1)[C@]2(C)CCCO

InChIKey:

                        XLROWUDPZIGXMO-WOPDTQHZSA-N
                        
                    

InChI:

InChI=1S/C12H20O/c1-9-4-5-10-11(8-9)12(10,2)6-3-7-13/h8,10-11,13H,3-7H2,1-2H3/t10-,11+,12+/m1/s1

Calculated Properties

ALogP:

2.751 lipophilicity

TPSA:

20.23 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004444

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28816

Biological Activity Data

No bioactivity data available for this compound.

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