SCS-C003599

scedogiine C

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

250.3 Da

Threshold ≤ 500

ALogP

1.54

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H22O3

Molecular Weight:

250.3380 Da

SMILES:

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

InChIKey:

                        LQOMZJVJJRAEIR-OPXNNSIXSA-N
                        
                    

InChI:

InChI=1S/C15H22O3/c1-8-11(17)6-10-12(8)13-9(14(13,2)7-16)4-5-15(10,3)18/h6,8-9,12-13,16,18H,4-5,7H2,1-3H3/t8-,9+,12-,13+,14+,15-/m0/s1

Calculated Properties

ALogP:

1.537 lipophilicity

TPSA:

57.53 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-C003599

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: CMNPD27559

Biological Activity Data

No bioactivity data available for this compound.

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