SCS-C002541

penicillar B

Pathway: Polyketides Superclass: Miscellaneous polyketides Class: Miscellaneous polyketides

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: 10.1016/j.phytol.2016.07.014 · Phytochemistry Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

182.3 Da

Threshold ≤ 500

ALogP

2.05

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H18O2

Molecular Weight:

182.2630 Da

SMILES:

C/C=C/C(=C/[C@@H]1CC[C@@H](C)O1)CO

InChIKey:

                        KGMSVLHLHNQUSI-KEDYSELCSA-N
                        
                    

InChI:

InChI=1S/C11H18O2/c1-3-4-10(8-12)7-11-6-5-9(2)13-11/h3-4,7,9,11-12H,5-6,8H2,1-2H3/b4-3+,10-7-/t9-,11+/m1/s1

Calculated Properties

ALogP:

2.049 lipophilicity

TPSA:

29.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6364 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002541

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Miscellaneous polyketides

NPClassifier Class:

Miscellaneous polyketides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27520

Biological Activity Data

No bioactivity data available for this compound.

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