SCS-C003716

mangrovamide K

Pathway: Polyketides Superclass: Xanthones Class: Methyl xanthones

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

Penicillium sp. (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species NA

Sanya

DOI: 10.1016/j.tet.2017.11.038 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

292.3 Da

Threshold ≤ 500

ALogP

0.43

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H16O6

Molecular Weight:

292.2870 Da

SMILES:

C[C@H]1C[C@H](O)[C@]2(O)C(=O)c3c(O)cccc3O[C@@]2(C)C1=O

InChIKey:

                        RPNDGZMICPELCH-HGFQVTMISA-N
                        
                    

InChI:

InChI=1S/C15H16O6/c1-7-6-10(17)15(20)13(19)11-8(16)4-3-5-9(11)21-14(15,2)12(7)18/h3-5,7,10,16-17,20H,6H2,1-2H3/t7-,10-,14-,15-/m0/s1

Calculated Properties

ALogP:

0.427 lipophilicity

TPSA:

104.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.4667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003716

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Xanthones

NPClassifier Class:

Methyl xanthones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30940

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds