SCS-C005761

1,10-epoxyaristolane

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Aristolane sesquiterpenoids

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Scytalium splendens (NA)

Kingdom Fungi Phylum Ascomycota Class NA Order NA Family NA Genus Scytalium Species Scytalium splendens

Penghu Islands

DOI: 10.1021/jo00171a057 · The Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

220.4 Da

Threshold ≤ 500

ALogP

3.63

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H24O

Molecular Weight:

220.3560 Da

SMILES:

C[C@H]1CC[C@H]2O[C@]23CC[C@H]2[C@H](C2(C)C)[C@]13C

InChIKey:

                        UYPPHUAQDGUVKN-LMONPCFVSA-N
                        
                    

InChI:

InChI=1S/C15H24O/c1-9-5-6-11-15(16-11)8-7-10-12(13(10,2)3)14(9,15)4/h9-12H,5-8H2,1-4H3/t9-,10-,11+,12+,14-,15+/m0/s1

Calculated Properties

ALogP:

3.626 lipophilicity

TPSA:

12.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

1.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005761

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Aristolane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD1508

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds