SCS-C004610

isophomenone

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Eremophilane 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 commune (fungus)

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

South China Sea

DOI: 10.1271/bbb.110332 · Biochem

Drug-likeness (Lipinski Ro5)

Molecular Weight

264.3 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:

C15H20O4

Molecular Weight:

264.3210 Da

SMILES:

C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)C[C@H](O)C[C@@H]1C

InChIKey:

                        GRZLOZWTNWKPSJ-SXHPEXCUSA-N
                        
                    

InChI:

InChI=1S/C15H20O4/c1-8-4-11(17)5-10-6-12(18)15(9(2)7-16)13(19-15)14(8,10)3/h6,8,11,13,16-17H,2,4-5,7H2,1,3H3/t8-,11+,13+,14+,15-/m0/s1

Calculated Properties

ALogP:

0.979 lipophilicity

TPSA:

70.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004610

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Eremophilane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22126

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds