SCS-C002210

Hiiranlactone C

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Elemane sesquiterpenoids

Chemical Structure

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Source Information

Clavularia sp. (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Clavulariidae Genus Clavularia Species NA

Xisha Islands

2014.

Drug-likeness (Lipinski Ro5)

Molecular Weight

274.3 Da

Threshold ≤ 500

ALogP

2.69

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H18O4

Molecular Weight:

274.3100 Da

SMILES:

C=C[C@]1(C)C=C2OC(=O)C(C)=C2C[C@H]1C(=C)C(=O)OC

InChIKey:

                        JVYKKRDPTBBMIB-BLLLJJGKSA-N
                        
                    

InChI:

InChI=1S/C16H18O4/c1-6-16(4)8-13-11(9(2)15(18)20-13)7-12(16)10(3)14(17)19-5/h6,8,12H,1,3,7H2,2,4-5H3/t12-,16+/m0/s1

Calculated Properties

ALogP:

2.685 lipophilicity

TPSA:

52.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.3750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002210

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Elemane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antiviral	inhibition_percent	H1N1 influenza virus	29.5 %	—
Antitumor	—	HL-60, A-549 tumor cell lines	26.45 %	—

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