SCS-C003587

mangrovamide J

Pathway: Polyketides

Chemical Structure

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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

0.14

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:

CC1=C[C@H](O)[C@]2(O)C(=O)c3c(O)cccc3O[C@@]2(C)[C@H]1O

InChIKey:

                        VVXQWRWWHQGOBK-LVGORTOPSA-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/h3-6,10,12,16-18,20H,1-2H3/t10-,12-,14-,15-/m0/s1

Calculated Properties

ALogP:

0.139 lipophilicity

TPSA:

107.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003587

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30939

Biological Activity Data

No bioactivity data available for this compound.

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