SCS-C000153

Parguesterol B

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

Sinularia depressa (soft coral)

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

Xisha Islands · -20m

DOI: 10.1016/j.steroids.2023.109182 · Steroids

Drug-likeness (Lipinski Ro5)

Molecular Weight

430.7 Da

Threshold ≤ 500

ALogP

5.78

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H46O3

Molecular Weight:

430.7000 Da

SMILES:

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

InChIKey:

                        ARROHAGMYMXOMB-CHAFXPNMSA-N
                        
                    

InChI:

InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)21-9-10-22-25-23(12-13-26(21,22)5)27(6)14-11-20(30)15-28(27,31)24(25)16-29/h16-17,19-25,30-31H,3,7-15H2,1-2,4-6H3/t19-,20+,21-,22+,23+,24?,25+,26-,27-,28-/m1/s1

Calculated Properties

ALogP:

5.785 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8929 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000153

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

No bioactivity data available for this compound.

Back to Compounds