SCS-C002580

penicieudesmol A

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Eudesmane 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

Penicillium sp. (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species NA

East Harbour National Nature Reserve

DOI: 10.3390/md16040108 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

238.4 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:

C15H26O2

Molecular Weight:

238.3700 Da

SMILES:

C=C(C)[C@@H]1CC[C@@]2(C)[C@H](O)[C@@H](O)C[C@H](C)[C@@H]2C1

InChIKey:

                        ZDQFHQGPMDPDNY-PMKSJIGOSA-N
                        
                    

InChI:

InChI=1S/C15H26O2/c1-9(2)11-5-6-15(4)12(8-11)10(3)7-13(16)14(15)17/h10-14,16-17H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14+,15+/m0/s1

Calculated Properties

ALogP:

2.747 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002580

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Eudesmane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30922

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds