SCS-C000365

libertalide I

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

318.8 Da

Threshold ≤ 500

ALogP

1.73

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H27ClO4

Molecular Weight:

318.8000 Da

SMILES:

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

InChIKey:

                        TYDYWVPUCGBINT-PQVBHYNXSA-N
                        
                    

InChI:

InChI=1S/C16H27ClO4/c1-9-4-5-11-10(8-9)13(17)14(20)16(3,21)15(11,2)12(19)6-7-18/h9-11,13-14,18,20-21H,4-8H2,1-3H3/t9-,10-,11-,13-,14+,15-,16+/m0/s1

Calculated Properties

ALogP:

1.730 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.9375 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000365

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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