SCS-C002583

penicieudesmol D

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

270.4 Da

Threshold ≤ 500

ALogP

0.98

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H26O4

Molecular Weight:

270.3700 Da

SMILES:

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

InChIKey:

                        WHJXRCKSHGCGRL-RODWMJHOSA-N
                        
                    

InChI:

InChI=1S/C15H26O4/c1-9(2)14(18)6-5-13(4)12(17)11(16)7-10(3)15(13,19)8-14/h10-12,16-19H,1,5-8H2,2-4H3/t10-,11-,12+,13-,14-,15+/m0/s1

Calculated Properties

ALogP:

0.977 lipophilicity

TPSA:

80.92 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-C002583

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: CMNPD30925

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds