SCS-C007161

eupenicisirenin M

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

300.3 Da

Threshold ≤ 500

ALogP

-0.70

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H20O7

Molecular Weight:

300.3070 Da

SMILES:

CC1(C(=O)OCC(O)C(O)CO)C2C=C(C(=O)O)CCC21

InChIKey:

                        SLWUOXWRLVBRCX-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H20O7/c1-14(13(20)21-6-11(17)10(16)5-15)8-3-2-7(12(18)19)4-9(8)14/h4,8-11,15-17H,2-3,5-6H2,1H3,(H,18,19)

Calculated Properties

ALogP:

-0.699 lipophilicity

TPSA:

124.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007161

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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