SCS-C006539

lobocaline A

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

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

Lobophytum catalai (NA)

Original source name: Lobophytum catalai Tixier-Durivault | L. catalai

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

Offshore Hainan Island · -15 m · 18°15′ N, 109°30′ E

DOI: 10.3390/md22010050 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

348.5 Da

Threshold ≤ 500

ALogP

5.35

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=C1CC[C@H](O)[C@H](C)CC/C(C(C)C)=C\C=C(/C)CC[C@H]1OC(C)=O

InChIKey:

                        SBHHHWRTROXARJ-WKFHTEBMSA-N
                        
                    

InChI:

InChI=1S/C22H36O3/c1-15(2)20-11-7-16(3)8-14-22(25-19(6)23)18(5)10-13-21(24)17(4)9-12-20/h7,11,15,17,21-22,24H,5,8-10,12-14H2,1-4,6H3/b16-7+,20-11+/t17-,21+,22-/m1/s1

Calculated Properties

ALogP:

5.354 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6818 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006539

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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