SCS-C006185

MK8383 I

Pathway: Polyketides Superclass: Cyclic polyketides Class: Decalins with side chains

Chemical Structure

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Source Information

Medicopsis sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Neohendersoniaceae Genus Medicopsis Species Medicopsis sp.

South China Sea · E109.7595°, N21.5676°

DOI: 10.3390/md23020088 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

346.5 Da

Threshold ≤ 500

ALogP

3.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H30O4

Molecular Weight:

346.4670 Da

SMILES:

C/C=C(/C)[C@@H]1C(C)=C[C@@H]2[C@@H](O)[C@H](O)C[C@H](C)[C@H]2[C@@H]1/C=C/C=C/C(=O)O

InChIKey:

                        MCGXUVOQVKARQU-TWEHHUPLSA-N
                        
                    

InChI:

InChI=1S/C21H30O4/c1-5-12(2)19-13(3)10-16-20(14(4)11-17(22)21(16)25)15(19)8-6-7-9-18(23)24/h5-10,14-17,19-22,25H,11H2,1-4H3,(H,23,24)/b8-6+,9-7+,12-5-/t14-,15+,16-,17+,19+,20-,21+/m0/s1

Calculated Properties

ALogP:

3.336 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.5714 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006185

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

Decalins with side chains

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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