SCS-C001478

Stachybotrylactam acetate

Pathway: Polyketides | Terpenoids Superclass: Meroterpenoids | Sesquiterpenoids Class: Drimane sesquiterpenoids | Spriromeroterpenoids | Tetraketide meroterpenoids

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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

Stachybotrys sp. SCSIO 40434 (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Stachybotryaceae Genus Stachybotrys Species NA

South China Sea

DOI: 10.1016/j.fitote.2021.104937 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

427.5 Da

Threshold ≤ 500

ALogP

4.11

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H33NO5

Molecular Weight:

427.5410 Da

SMILES:

CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CNC4=O)C1(C)C

InChIKey:

                        SGYCDKAHNBVKQC-NPLIUXFCSA-N
                        
                    

InChI:

InChI=1S/C25H33NO5/c1-13-6-7-19-23(3,4)20(30-14(2)27)8-9-24(19,5)25(13)11-16-18(28)10-15-17(21(16)31-25)12-26-22(15)29/h10,13,19-20,28H,6-9,11-12H2,1-5H3,(H,26,29)/t13-,19+,20-,24+,25-/m1/s1

Calculated Properties

ALogP:

4.113 lipophilicity

TPSA:

84.86 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (1 aromatic)

Chiral Centers:

Fsp³:

0.6800 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001478

NPClassifier Pathway:

Polyketides Terpenoids

NPClassifier Superclass:

Meroterpenoids Sesquiterpenoids

NPClassifier Class:

Drimane sesquiterpenoids Spriromeroterpenoids Tetraketide meroterpenoids

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
Antibacterial	MIC	Micrococcus luteus, Staphylococcus aureus, methicillin resistant Staphylococcus aureus	8.0 μg/mL	10.1016/j.fitote.2021.104937 Fitoterapia

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