SCS-C000362

libertalide F

Pathway: Polyketides Superclass: Cyclic polyketides Class: Monacolins and Monacolin derivatives

Chemical Structure

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Source Information

Libertasomyces sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family NA Genus Libertasomyces Species NA

South China Sea

DOI: 10.1021/acs.jnatprod.7b00463 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

266.4 Da

Threshold ≤ 500

ALogP

2.27

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H26O3

Molecular Weight:

266.3800 Da

SMILES:

C[C@@]1(O)CC[C@H]2[C@@H](C=C[C@]3(C)OCC[C@H](O)[C@]23C)C1

InChIKey:

                        KEVWIEQXQUBAOZ-CMXYNOPPSA-N
                        
                    

InChI:

InChI=1S/C16H26O3/c1-14(18)7-5-12-11(10-14)4-8-15(2)16(12,3)13(17)6-9-19-15/h4,8,11-13,17-18H,5-7,9-10H2,1-3H3/t11-,12-,13-,14+,15-,16-/m0/s1

Calculated Properties

ALogP:

2.270 lipophilicity

TPSA:

49.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000362

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

Monacolins and Monacolin derivatives

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
Immunomodulatory / Anti-allergic	—	—	— Structured numeric value is not available in this record; see the primary reference.	10.1021/acs.jnatprod.7b00463 Journal of Natural Products

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