SCS-C007747

rhodomonasterol A

Pathway: Terpenoids Superclass: Steroids Class: Ergostane steroids

Chemical Structure

Loading 3D structure...

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

Rhodomonas sp. (NA)

Kingdom NA Phylum NA Class Cryptophyceae Order Pyrenomonadales Family Pyrenomonadaceae Genus Rhodomonas Species Rhodomonas sp.

South China Sea

DOI: 10.1002/cbdv.202501291 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

456.6 Da

Threshold ≤ 500

ALogP

3.63

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C28H40O5

Molecular Weight:

456.6230 Da

SMILES:

CC(C)[C@](C)(O)/C=C/[C@@H](C)[C@H]1C[C@@H](O)C2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@]3(O)[C@H](O)C[C@@]21C

InChIKey:

                        RZWCMFLNEFGEMZ-DNNAIZRESA-N
                        
                    

InChI:

InChI=1S/C28H40O5/c1-16(2)27(6,32)12-9-17(3)21-14-22(30)24-20-8-7-18-13-19(29)10-11-26(18,5)28(20,33)23(31)15-25(21,24)4/h7-9,12-13,16-17,21-23,30-33H,10-11,14-15H2,1-6H3/b12-9+/t17-,21-,22-,23-,25-,26+,27-,28+/m1/s1

Calculated Properties

ALogP:

3.631 lipophilicity

TPSA:

97.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.6786 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007747

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 (NO) production; inducible NO synthase (iNOS) expression	10.0 μM	10.1002/cbdv.202501291 Chemistry & Biodiversity

Back to Compounds