SCS-C006028

stigmast-4-en-3-one

Pathway: Terpenoids Superclass: Steroids Class: Stigmastane 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

Trichobotrys effuse FS524 (NA)

Original source name: Trichobotrys effuse | Trichobotrys effuse FS524

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family NA Genus Trichobotrys Species Trichobotrys effusa

Offshore Hainan Island · 1428 m · 110°59′04″E, 18°00′47″N

DOI: 10.3390/md18030134 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

412.7 Da

Threshold ≤ 500

ALogP

8.23

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H48O

Molecular Weight:

412.7020 Da

SMILES:

CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

InChIKey:

                        RUVUHIUYGJBLGI-XJZKHKOHSA-N
                        
                    

InChI:

InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,24-27H,7-17H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1

Calculated Properties

ALogP:

8.233 lipophilicity

TPSA:

17.07 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8966 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006028

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Stigmastane 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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