SCS-C002363

Eudesm-11(13)-en4β,9β-diol

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Eudesmane sesquiterpenoids

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

Ximao Island · -20m

Master's thesis, 2025.

Drug-likeness (Lipinski Ro5)

Molecular Weight

238.4 Da

Threshold ≤ 500

ALogP

2.89

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H26O2

Molecular Weight:

238.3710 Da

SMILES:

C=C(C)[C@H]1C[C@@H]2[C@](C)(CCC[C@]2(C)O)[C@@H](O)C1

InChIKey:

                        WTZIEQHAEMEBAZ-AICCOOGYSA-N
                        
                    

InChI:

InChI=1S/C15H26O2/c1-10(2)11-8-12-14(3,13(16)9-11)6-5-7-15(12,4)17/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12+,13-,14-,15-/m0/s1

Calculated Properties

ALogP:

2.891 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002363

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Eudesmane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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