SCS-C000364

libertalide H

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

296.4 Da

Threshold ≤ 500

ALogP

1.15

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H24O5

Molecular Weight:

296.3600 Da

SMILES:

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

InChIKey:

                        CBGRIGQKMAWNBD-HAAZRRINSA-N
                        
                    

InChI:

InChI=1S/C16H24O5/c1-13(18)6-4-9-14(2)7-5-10(17)21-15(14,3)11-12(20-11)16(9,19)8-13/h9,11-12,18-19H,4-8H2,1-3H3/t9-,11+,12-,13-,14-,15-,16-/m1/s1

Calculated Properties

ALogP:

1.152 lipophilicity

TPSA:

79.29 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-C000364

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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