SCS-C000541

arthriniumsteroid C

Pathway: Terpenoids Superclass: Steroids Class: Pregnane steroids

Chemical Structure

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Source Information

Simplicillium lanosoniveum (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Cordycipitaceae Genus Simplicillium Species Simplicillium lanosoniveum

South China Sea

DOI: 10.1016/j.steroids.2021.108831 · Steroids

Drug-likeness (Lipinski Ro5)

Molecular Weight

430.5 Da

Threshold ≤ 500

ALogP

1.94

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H30O7

Molecular Weight:

430.5000 Da

SMILES:

CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@@]34O[C@H]4C[C@@]21C

InChIKey:

                        HALZTWVTRWHASW-TTYKLYEPSA-N
                        
                    

InChI:

InChI=1S/C24H30O7/c1-12-7-15-16-9-18(27)17-8-14(26)5-6-21(17,3)24(16)20(31-24)10-22(15,4)23(12,29)19(28)11-30-13(2)25/h8,12,15-16,20,29H,5-7,9-11H2,1-4H3/t12-,15+,16+,20+,21+,22+,23+,24-/m1/s1

Calculated Properties

ALogP:

1.938 lipophilicity

TPSA:

110.27 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000541

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
Anti-inflammatory	inhibition_percent	LPS-induced NO production in RAW 264.7 cells	21.4 %	10.1016/j.steroids.2021.108831 Steroids

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