SCS-C006512

ergosta-7,22E-dien-3-one

Pathway: Terpenoids Superclass: Steroids Class: Ergostane steroids

Chemical Structure

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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

Ganoderma luteomarginatum (NA)

Original source name: Ganoderma luteomarginatum | G. luteomarginatum

Kingdom Fungi Phylum Basidiomycota Class Agaricomycetes Order Polyporales Family Polyporaceae Genus Ganoderma Species Ganoderma luteomarginatum

South China Sea

DOI: 10.3390/molecules27206989 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

396.7 Da

Threshold ≤ 500

ALogP

7.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H44O

Molecular Weight:

396.6590 Da

SMILES:

CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

InChIKey:

                        AHWOEMBXZXGDBQ-LLSCCSQYSA-N
                        
                    

InChI:

InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,10,18-21,24-26H,9,11-17H2,1-6H3/b8-7+/t19-,20+,21-,24+,25-,26-,27-,28+/m0/s1

Calculated Properties

ALogP:

7.619 lipophilicity

TPSA:

17.07 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-C006512

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.

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