SCS-C001633

decaryiol acetate

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Lobophytum sp. (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Lobophytum Species NA

Xisha Islands · -20m

DOI: 10.1016/j.bioorg.2020.104223 · Bioorganic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

348.5 Da

Threshold ≤ 500

ALogP

5.90

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C22H36O3

Molecular Weight:

348.5270 Da

SMILES:

C/C1=C\CC[C@]2(C)OC(C)(C)[C@H](CC/C(C)=C/CC1)C[C@H]2CC(=O)O

InChIKey:

                        XXVBREISGRJALV-ODAGONBOSA-N
                        
                    

InChI:

InChI=1S/C22H36O3/c1-16-8-6-9-17(2)11-12-18-14-19(15-20(23)24)22(5,13-7-10-16)25-21(18,3)4/h9-10,18-19H,6-8,11-15H2,1-5H3,(H,23,24)/b16-10+,17-9+/t18-,19+,22+/m1/s1

Calculated Properties

ALogP:

5.898 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7727 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001633

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane diterpenoids

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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