SCS-C005964

(2E,4E,6Z)-6-(aminomethylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]hepta-2,4-dienedial

Pathway: Terpenoids

Chemical Structure

Structure of (2E,4E,6Z)-6-(aminomethylidene)-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]hepta-2,4-dienedial

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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

Hippospongia lachne (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Spongiidae Genus Hippospongia Species Hippospongia lachne

South China Sea

DOI: 10.3390/md12074096 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

369.5 Da

Threshold ≤ 500

ALogP

5.91

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C24H35NO2

Molecular Weight:

369.5490 Da

SMILES:

CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C=O)=C\C=C\C(C=O)=C\N

InChIKey:

                        YHDLEUFOAPRFHA-ZEPLWYBLSA-N
                        
                    

InChI:

InChI=1S/C24H35NO2/c1-20(2)9-5-10-21(3)11-6-12-22(4)13-7-14-23(18-26)15-8-16-24(17-25)19-27/h8-9,11,13,15-19H,5-7,10,12,14,25H2,1-4H3/b16-8+,21-11+,22-13+,23-15+,24-17-

Calculated Properties

ALogP:

5.909 lipophilicity

TPSA:

60.16 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.4167 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005964

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Enzyme inhibition	IC50	PTP1B	8.7 μM	10.3390/md12074096 Marine Drugs

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