SCS-C001541

16-dehydropregnenolone

Pathway: Terpenoids Superclass: Steroids Class: Androstane steroids | Pregnane steroids

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

Sarcophyton sp. (soft coral)

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

Weizhou Island · -15m

DOI: 10.1016/j.phytochem.2025.114586 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

314.5 Da

Threshold ≤ 500

ALogP

4.44

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H30O2

Molecular Weight:

314.5000 Da

SMILES:

CC(=O)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChIKey:

                        YLFRRPUBVUAHSR-RRPFGEQOSA-N
                        
                    

InChI:

InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,16-,18-,19-,20-,21+/m0/s1

Calculated Properties

ALogP:

4.435 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.7619 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001541

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Androstane steroids Pregnane steroids

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
Anti-inflammatory	inhibition_percent	LPS-stimulated BV2 microglial cells (NO production)	97.83 ± 3.74 %	10.1016/j.phytochem.2025.114586 Phytochemistry
Anti-inflammatory	—	LPS-stimulated BV2 microglial cells (NO production)	20.0 ± 4.42 μM	10.1016/j.phytochem.2025.114586 Phytochemistry

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