SCS-C002364

new dumortane-type sesquiterpenoid

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Guaiane sesquiterpenoids

Chemical Structure

Structure of new dumortane-type sesquiterpenoid

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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

254.4 Da

Threshold ≤ 500

ALogP

2.01

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H26O3

Molecular Weight:

254.3700 Da

SMILES:

CC1CCC2=C1C(O)CC(C(C)(C)O)CC2(C)O

InChIKey:

                        AYENWDICYZOBMS-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H26O3/c1-9-5-6-11-13(9)12(16)7-10(14(2,3)17)8-15(11,4)18/h9-10,12,16-18H,5-8H2,1-4H3

Calculated Properties

ALogP:

2.006 lipophilicity

TPSA:

60.69 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-C002364

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Guaiane 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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