SCS-C002552

penicitor B

Pathway: Polyketides Superclass: Chromanes Class: Chromones

Chemical Structure

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Source Information

Penicillium sp. (soft coral-derived fungus)

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

Haikou Bay

DOI: 10.1007/s12272-016-0844-3 · Archives of Pharmacal Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

218.3 Da

Threshold ≤ 500

ALogP

2.76

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H14O3

Molecular Weight:

218.2520 Da

SMILES:

CCCc1cc(O)cc2oc(C)cc(=O)c12

InChIKey:

                        MTUIMYFLUWYOLY-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H14O3/c1-3-4-9-6-10(14)7-12-13(9)11(15)5-8(2)16-12/h5-7,14H,3-4H2,1-2H3

Calculated Properties

ALogP:

2.760 lipophilicity

TPSA:

50.44 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3077 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002552

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Chromones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28964

Biological Activity Data

No bioactivity data available for this compound.

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