SCS-C007380

tridachiahydropyrone

Pathway: Polyketides Superclass: Cyclic polyketides Glycoside

Chemical Structure

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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

Placobranchus ocellatus (NA)

Kingdom Metazoa Phylum Mollusca Class Gastropoda Order Sacoglossa Family Plakobranchidae Genus Plakobranchus Species Plakobranchus ocellatus

South China Sea · 0–2 meters

DOI: 10.1002/anie.202003643 · Angewandte Chemie International Edition

Drug-likeness (Lipinski Ro5)

Molecular Weight

330.5 Da

Threshold ≤ 500

ALogP

5.31

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C21H30O3

Molecular Weight:

330.4680 Da

SMILES:

COC1=C(C)C(=O)[C@]2(C)C(=C(C)C=C(C)[C@H]2/C(C)=C/CC(C)C)O1

InChIKey:

                        UMFWYZXEPVEAHJ-QQCGKZLYSA-N
                        
                    

InChI:

InChI=1S/C21H30O3/c1-12(2)9-10-13(3)17-14(4)11-15(5)19-21(17,7)18(22)16(6)20(23-8)24-19/h10-12,17H,9H2,1-8H3/b13-10+/t17-,21-/m1/s1

Calculated Properties

ALogP:

5.312 lipophilicity

TPSA:

35.53 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-C007380

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

N/A

Glycoside:

Yes

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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