SCS-C003979

spiroplakortone

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

Xisha Islands

DOI: 10.1039/c5ra09840h · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

348.5 Da

Threshold ≤ 500

ALogP

5.94

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C22H36O3

Molecular Weight:

348.5270 Da

SMILES:

CCCCC(C)C[C@@]1(CC)C=C(CC)[C@]2(C=C(CC(C)C)C(=O)O2)O1

InChIKey:

                        ZNEOQZOOEAMULR-VNQANMTISA-N
                        
                    

InChI:

InChI=1S/C22H36O3/c1-7-10-11-17(6)13-21(9-3)15-19(8-2)22(25-21)14-18(12-16(4)5)20(23)24-22/h14-17H,7-13H2,1-6H3/t17?,21-,22-/m0/s1

Calculated Properties

ALogP:

5.944 lipophilicity

TPSA:

35.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7727 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003979

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 CMNPD: CMNPD26592

Biological Activity Data

No bioactivity data available for this compound.

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