SCS-C007212

citreoanthrasteroid

Pathway: Terpenoids Superclass: Steroids Class: Ergostane steroids

Chemical Structure

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Source Information

Microascus sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Microascales Family Microascaceae Genus Microascus Species Microascus sp.

South China Sea

DOI: 10.1016/j.fitote.2025.106537 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

424.7 Da

Threshold ≤ 500

ALogP

6.92

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H44O2

Molecular Weight:

424.6690 Da

SMILES:

CO[C@@H]1C[C@@]2(C)C(CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)c2cc3c(c(C)c21)C[C@@H](O)CC3

InChIKey:

                        QATMLMHKOKQDMW-AQNKRGPTSA-N
                        
                    

InChI:

InChI=1S/C29H44O2/c1-17(2)18(3)8-9-19(4)25-12-13-26-24-14-21-10-11-22(30)15-23(21)20(5)28(24)27(31-7)16-29(25,26)6/h8-9,14,17-19,22,25-27,30H,10-13,15-16H2,1-7H3/b9-8+/t18-,19+,22-,25+,26?,27+,29+/m0/s1

Calculated Properties

ALogP:

6.920 lipophilicity

TPSA:

29.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.7241 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007212

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Ergostane 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	nitric oxide production	1–3 had medium inhibitory activity against LPS-induced NO production; NO concentration for 3 was 9.95±0.79 μM at 10 μM.	10.1016/j.fitote.2025.106537 Fitoterapia

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