SCS-C007594

blumenol A

Pathway: Terpenoids Superclass: Apocarotenoids Class: Apocarotenoids(ε-)

Chemical Structure

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Source Information

Penicillium sp. NBUF154 (soft coral-derived fungus)

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

South China Sea · 60 m

DOI: 10.1002/cbdv.202200475 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

224.3 Da

Threshold ≤ 500

ALogP

1.60

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H20O3

Molecular Weight:

224.3000 Da

SMILES:

CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O

InChIKey:

                        KPQMCAKZRXOZLB-KOIHBYQTSA-N
                        
                    

InChI:

InChI=1S/C13H20O3/c1-9-7-11(15)8-12(3,4)13(9,16)6-5-10(2)14/h5-7,10,14,16H,8H2,1-4H3/b6-5+/t10-,13-/m1/s1

Calculated Properties

ALogP:

1.600 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6154 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007594

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Apocarotenoids

NPClassifier Class:

Apocarotenoids(ε-)

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antiviral	EC50	human enterovirus 71 (EV71)	7.25 μM	10.1002/cbdv.202200475 Chemistry & Biodiversity
Antibacterial	inhibition	ten Vibrio strains (including V. parahaemolyticus NBUV004, P. damselae NBUV007, etc.)	Compounds 1–8 were found to display no inhibition against these pathogens.	10.1002/cbdv.202200475 Chemistry & Biodiversity

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