SCS-C001571

Clavukoellian K

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Aristolane sesquiterpenoids

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

Lemnalia sp. (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Lemnalia Species NA

Xisha Islands

DOI: 10.3390/md18030171 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

276.4 Da

Threshold ≤ 500

ALogP

3.14

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H24O3

Molecular Weight:

276.3760 Da

SMILES:

CC(=O)OC[C@@]1(C)[C@@H]2CCC3=CC(=O)C[C@H](C)[C@@]3(C)[C@@H]21

InChIKey:

                        WQEKTLOPUGICJF-FGYQRGMUSA-N
                        
                    

InChI:

InChI=1S/C17H24O3/c1-10-7-13(19)8-12-5-6-14-15(17(10,12)4)16(14,3)9-20-11(2)18/h8,10,14-15H,5-7,9H2,1-4H3/t10-,14+,15-,16-,17+/m0/s1

Calculated Properties

ALogP:

3.137 lipophilicity

TPSA:

43.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7647 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001571

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Aristolane sesquiterpenoids

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
Angiogenesis modulation	—	Zebrafish intersomitic vessels (ISV)	1.25–20.0 μM	10.3390/md18030171 Marine Drugs
Angiogenesis modulation	—	Zebrafish intersomitic vessels (ISV)	2.5 μM	10.3390/md18030171 Marine Drugs

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