SCS-C004028

(4S,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-one

Pathway: Polyketides Superclass: Miscellaneous polyketides Class: Miscellaneous polyketides

Chemical Structure

Structure of (4S,5S,6S)-4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-one

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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

Gliomastix sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Bionectriaceae Genus Gliomastix Species NA

Xisha Islands

DOI: 10.3390/md16070231 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

170.2 Da

Threshold ≤ 500

ALogP

0.88

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H14O3

Molecular Weight:

170.2080 Da

SMILES:

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

InChIKey:

                        UHQLZADFLWDALF-GERCBLDOSA-N
                        
                    

InChI:

InChI=1S/C9H14O3/c1-3-4-8-6(2)7(10)5-9(11)12-8/h3-4,6-8,10H,5H2,1-2H3/b4-3+/t6-,7-,8-/m0/s1

Calculated Properties

ALogP:

0.875 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004028

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Miscellaneous polyketides

NPClassifier Class:

Miscellaneous polyketides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30576

Biological Activity Data

No bioactivity data available for this compound.

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