SCS-C002582

penicieudesmol C

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Eudesmane sesquiterpenoids

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

East Harbour National Nature Reserve

DOI: 10.3390/md16040108 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

254.4 Da

Threshold ≤ 500

ALogP

1.86

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H26O3

Molecular Weight:

254.3700 Da

SMILES:

C=C(C)[C@@H]1CC[C@@]2(C)[C@H](O)[C@@H](O)C[C@H](C)[C@]2(O)C1

InChIKey:

                        ZPZGGVVOEUMVOB-ZLCQRPCESA-N
                        
                    

InChI:

InChI=1S/C15H26O3/c1-9(2)11-5-6-14(4)13(17)12(16)7-10(3)15(14,18)8-11/h10-13,16-18H,1,5-8H2,2-4H3/t10-,11+,12-,13+,14-,15+/m0/s1

Calculated Properties

ALogP:

1.862 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002582

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Eudesmane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30924

Biological Activity Data

No bioactivity data available for this compound.

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