SCS-C003624

scedogiine D

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

276.4 Da

Threshold ≤ 500

ALogP

2.99

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H24O3

Molecular Weight:

276.3760 Da

SMILES:

CC(=O)OC[C@@]1(C)[C@@H]2[C@@H]3C(=CC(=O)[C@@H]3C)[C@@H](C)CC[C@@H]21

InChIKey:

                        BKWTZQWTCJJWCG-FQYDFXOBSA-N
                        
                    

InChI:

InChI=1S/C17H24O3/c1-9-5-6-13-16(17(13,4)8-20-11(3)18)15-10(2)14(19)7-12(9)15/h7,9-10,13,15-16H,5-6,8H2,1-4H3/t9-,10-,13-,15-,16-,17+/m0/s1

Calculated Properties

ALogP:

2.993 lipophilicity

TPSA:

43.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7647 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003624

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: CMNPD27560

Biological Activity Data

No bioactivity data available for this compound.

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