SCS-C002067

ilicicolin A

Pathway: Polyketides | Terpenoids Superclass: Meroterpenoids Class: Tetraketide meroterpenoids

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

Acremonium sclerotigenum GXIMD 02501 (fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Bionectriaceae Genus Acremonium Species Acremonium sclerotigenum

South China Sea

DOI: 10.3389/fphar.2021.723729 · Frontiers in Pharmacology

Drug-likeness (Lipinski Ro5)

Molecular Weight

390.9 Da

Threshold ≤ 500

ALogP

6.83

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C23H31ClO3

Molecular Weight:

390.9000 Da

SMILES:

CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O

InChIKey:

                        MHWOMRMBQGSTFS-JTCWOHKRSA-N
                        
                    

InChI:

InChI=1S/C23H31ClO3/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-22(26)20(14-25)18(5)21(24)23(19)27/h8,10,12,14,26-27H,6-7,9,11,13H2,1-5H3/b16-10+,17-12+

Calculated Properties

ALogP:

6.834 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4348 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002067

NPClassifier Pathway:

Polyketides Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

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
Antitumor	—	C4-2B; 22Rv1 cells	— Structured numeric value is not available in this record; see the primary reference.	10.3389/fphar.2021.723729 Frontiers in Pharmacology

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