SCS-C002543

penicillar D

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

154.2 Da

Threshold ≤ 500

ALogP

1.27

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H14O2

Molecular Weight:

154.2090 Da

SMILES:

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

InChIKey:

                        GUXAFFOQBHDGJZ-VARVQHAUSA-N
                        
                    

InChI:

InChI=1S/C9H14O2/c1-3-4-5-9-8(10)6-7(2)11-9/h3-5,7-10H,1,6H2,2H3/b5-4+/t7-,8-,9-/m1/s1

Calculated Properties

ALogP:

1.267 lipophilicity

TPSA:

29.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5556 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002543

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: CMNPD27522

Biological Activity Data

No bioactivity data available for this compound.

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