SCS-C002485

(22E)-3β-hydroxyergosta-5,22(23)-dien-7-one

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids | Ergostane steroids

Chemical Structure

Structure of (22E)-3β-hydroxyergosta-5,22(23)-dien-7-one

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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

Sinularia acuta (short finger soft coral)

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

Weizhou Island

Chinese Journal of Marine Drugs, 2014, 33(6), 27-31.

Drug-likeness (Lipinski Ro5)

Molecular Weight

412.7 Da

Threshold ≤ 500

ALogP

6.59

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H44O2

Molecular Weight:

412.6580 Da

SMILES:

CC(C)C(C)C=CC(C)C1CCC2C3C(=O)C=C4CC(O)CCC4(C)C3CCC12C

InChIKey:

                        XVPOQMASFXVKPP-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h7-8,16-19,21-24,26,29H,9-15H2,1-6H3

Calculated Properties

ALogP:

6.590 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8214 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002485

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane steroids 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.

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