SCS-C007160

eupenicisirenin K

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Cyclobisabolane sesquiterpenoids

Chemical Structure

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Source Information

Penicillium sp. SCSIO 41410 (soft coral-derived fungus)

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

South China Sea

DOI: 10.1016/j.ejmech.2023.116068 · European Journal of Medicinal Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

284.4 Da

Threshold ≤ 500

ALogP

0.93

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H24O5

Molecular Weight:

284.3520 Da

SMILES:

CC(O)(CO)C(O)CCC1(C)C2C=C(C(=O)O)CCC21

InChIKey:

                        SRHYRFPHQYWMJP-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H24O5/c1-14(6-5-12(17)15(2,20)8-16)10-4-3-9(13(18)19)7-11(10)14/h7,10-12,16-17,20H,3-6,8H2,1-2H3,(H,18,19)

Calculated Properties

ALogP:

0.928 lipophilicity

TPSA:

97.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007160

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Cyclobisabolane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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