SCS-C003376

sinulolide H

Glycoside

Chemical Structure

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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

214.2 Da

Threshold ≤ 500

ALogP

0.79

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H14O5

Molecular Weight:

214.2170 Da

SMILES:

COC(=O)C[C@@]1(OC)OC(=O)C(C)=C1C

InChIKey:

                        LJCCXBHKRHAZGR-SNVBAGLBSA-N
                        
                    

InChI:

InChI=1S/C10H14O5/c1-6-7(2)10(14-4,15-9(6)12)5-8(11)13-3/h5H2,1-4H3/t10-/m1/s1

Calculated Properties

ALogP:

0.785 lipophilicity

TPSA:

61.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003376

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

Yes

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25377

Biological Activity Data

No bioactivity data available for this compound.

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