SCS-C002320

5α,8α-epidioxy-(22E,24R)-ergosta-6,22-dien-3β-ol

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

Chemical Structure

Structure of 5α,8α-epidioxy-(22E,24R)-ergosta-6,22-dien-3β-ol

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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.

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Source Information

marine fungus 2492# (unidentified)

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus NA Species NA

Hong Kong

Journal of Foshan University (Natural Science Edition), 2003, 21(02), 60-63.

Drug-likeness (Lipinski Ro5)

Molecular Weight

412.7 Da

Threshold ≤ 500

ALogP

7.50

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=C/C(C)C1CCC2C1(C)CCC1C23C=CC2(CCCCC12C)OO3

InChIKey:

                        UCQJLPOKKJIZQU-MDZDMXLPSA-N
                        
                    

InChI:

InChI=1S/C28H44O2/c1-19(2)20(3)9-10-21(4)22-11-12-23-25(22,5)16-13-24-26(6)14-7-8-15-27(26)17-18-28(23,24)30-29-27/h9-10,17-24H,7-8,11-16H2,1-6H3/b10-9+

Calculated Properties

ALogP:

7.503 lipophilicity

TPSA:

18.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (0 aromatic)

Chiral Centers:

Fsp³:

0.8571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002320

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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