SCS-C000370

libertalide N

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

306.4 Da

Threshold ≤ 500

ALogP

2.29

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H26O4

Molecular Weight:

306.4000 Da

SMILES:

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

InChIKey:

                        UKYQFIGYVBBQHR-WOISXLICSA-N
                        
                    

InChI:

InChI=1S/C18H26O4/c1-11-4-5-14-13(8-11)9-15-18(3,21)17(14,2)16(20)12(6-7-19)10-22-15/h6-7,11,13-15,21H,4-5,8-10H2,1-3H3/t11-,13+,14-,15-,17-,18+/m0/s1

Calculated Properties

ALogP:

2.293 lipophilicity

TPSA:

63.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7778 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000370

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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