SCS-C003384

sinulolide C

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

Sinularia sp. (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species NA

Dongluo Island

DOI: 10.3390/md12105316 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

268.4 Da

Threshold ≤ 500

ALogP

2.40

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H24O4

Molecular Weight:

268.3530 Da

SMILES:

CCCCC[C@]1(O)C(C)=C(C)C(=O)[C@@H]1CC(=O)OC

InChIKey:

                        GMVFGCKNGBRHNW-WFASDCNBSA-N
                        
                    

InChI:

InChI=1S/C15H24O4/c1-5-6-7-8-15(18)11(3)10(2)14(17)12(15)9-13(16)19-4/h12,18H,5-9H2,1-4H3/t12-,15-/m0/s1

Calculated Properties

ALogP:

2.396 lipophilicity

TPSA:

63.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003384

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25372

Biological Activity Data

No bioactivity data available for this compound.

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