SCS-C007549

3β,5α-dihydroxy-6α-ethoxychofesta-7,9(11)-diene

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids

Chemical Structure

Structure of 3β,5α-dihydroxy-6α-ethoxychofesta-7,9(11)-diene

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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

Dysidea avara (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Dysideidae Genus Dysidea Species Dysidea avara

South China Sea

DOI: 10.1002/cbdv.202100578 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

444.7 Da

Threshold ≤ 500

ALogP

6.44

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H48O3

Molecular Weight:

444.7000 Da

SMILES:

CCO[C@H]1C=C2C(=CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)[C@@]2(C)CC[C@H](O)C[C@]12O

InChIKey:

                        AHSFAPOKIZNLFY-GCEDBCBNSA-N
                        
                    

InChI:

InChI=1S/C29H48O3/c1-7-32-26-17-22-24-12-11-23(20(4)10-8-9-19(2)3)27(24,5)15-14-25(22)28(6)16-13-21(30)18-29(26,28)31/h14,17,19-21,23-24,26,30-31H,7-13,15-16,18H2,1-6H3/t20-,21+,23-,24+,26+,27-,28-,29+/m1/s1

Calculated Properties

ALogP:

6.439 lipophilicity

TPSA:

49.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8621 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007549

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane 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	IC50	NF-κB pathway	18.7 μM	10.1002/cbdv.202100578 Chemistry & Biodiversity

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