SCS-C003379

sinulolide D

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.

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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

254.3 Da

Threshold ≤ 500

ALogP

2.31

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H22O4

Molecular Weight:

254.3260 Da

SMILES:

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

InChIKey:

                        FRVPSBWHTFZQNN-FZMZJTMJSA-N
                        
                    

InChI:

InChI=1S/C14H22O4/c1-4-5-6-7-14(18)10(3)9(2)13(17)11(14)8-12(15)16/h11,18H,4-8H2,1-3H3,(H,15,16)/t11-,14-/m0/s1

Calculated Properties

ALogP:

2.308 lipophilicity

TPSA:

74.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003379

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: CMNPD25373

Biological Activity Data

No bioactivity data available for this compound.

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