SCS-C000647

Woodylide B

Pathway: Polyketides Superclass: Linear polyketides Class: Open-chain polyketides

Chemical Structure

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Source Information

Plakortis simplex (NA)

Kingdom Metazoa Phylum Porifera Class Homoscleromorpha Order Homosclerophorida Family Plakinidae Genus Plakortis Species Plakortis simplex

Yongxing Island

DOI: 10.3390/md10051027 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

328.5 Da

Threshold ≤ 500

ALogP

3.99

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H36O4

Molecular Weight:

328.5000 Da

SMILES:

CCCCC(CC)CC(O)(/C=C(/CC)[C@@H](O)CC(=O)OC)CC

InChIKey:

                        PVKQNBZAJBAVBB-UXBJBNGPSA-N
                        
                    

InChI:

InChI=1S/C19H36O4/c1-6-10-11-15(7-2)13-19(22,9-4)14-16(8-3)17(20)12-18(21)23-5/h14-15,17,20,22H,6-13H2,1-5H3/b16-14-/t15?,17-,19?/m0/s1

Calculated Properties

ALogP:

3.994 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.8421 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000647

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Linear polyketides

NPClassifier Class:

Open-chain polyketides

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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