SCS-C006543

lobocaline E

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

346.5 Da

Threshold ≤ 500

ALogP

5.51

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C22H34O3

Molecular Weight:

346.5110 Da

SMILES:

CC(=O)O[C@H]1C/C=C(\C)CC[C@H]2O[C@]2(C)CC/C(C(C)C)=C\C=C\1C

InChIKey:

                        UMCQDKDTQSLAJA-YUOGIJKCSA-N
                        
                    

InChI:

InChI=1S/C22H34O3/c1-15(2)19-10-9-17(4)20(24-18(5)23)11-7-16(3)8-12-21-22(6,25-21)14-13-19/h7,9-10,15,20-21H,8,11-14H2,1-6H3/b16-7+,17-9+,19-10+/t20-,21+,22+/m0/s1

Calculated Properties

ALogP:

5.515 lipophilicity

TPSA:

38.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6818 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006543

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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