SCS-C000363

libertalide G

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

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

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

280.4 Da

Threshold ≤ 500

ALogP

2.04

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H24O4

Molecular Weight:

280.3600 Da

SMILES:

C[C@@]1(O)CC[C@H]2[C@H](C1)[C@@H]1O[C@@H]1[C@@]1(C)OC(=O)CC[C@]21C

InChIKey:

                        QHCSIRRKZRCGAM-KLRPXXPBSA-N
                        
                    

InChI:

InChI=1S/C16H24O4/c1-14(18)6-4-10-9(8-14)12-13(19-12)16(3)15(10,2)7-5-11(17)20-16/h9-10,12-13,18H,4-8H2,1-3H3/t9-,10-,12-,13-,14+,15+,16+/m0/s1

Calculated Properties

ALogP:

2.037 lipophilicity

TPSA:

59.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.9375 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000363

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

Back to Compounds