SCS-C002012

pregna-20-en-3-one

Pathway: Terpenoids Superclass: Steroids Class: 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

Sinularia sp. (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species NA

Xima Island

/, 2018.

Drug-likeness (Lipinski Ro5)

Molecular Weight

300.5 Da

Threshold ≤ 500

ALogP

5.40

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C21H32O

Molecular Weight:

300.4860 Da

SMILES:

C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

InChIKey:

                        BQTTYKVRRLHMQQ-PMJYHDSJSA-N
                        
                    

InChI:

InChI=1S/C21H32O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h4,14-15,17-19H,1,5-13H2,2-3H3/t14-,15-,17-,18-,19-,20+,21-/m0/s1

Calculated Properties

ALogP:

5.400 lipophilicity

TPSA:

17.07 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002012

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

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
Antitumor	IC50	A549; HL-60	> 10.0 μM	—
Antibacterial	MIC	S. aureus	128.0 μg/mL	—

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