SCS-C002068

ilicicolin C

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: 10.1007/s11010-024-05026-9 · Molecular and Cellular Biochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

406.9 Da

Threshold ≤ 500

ALogP

5.78

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C23H31ClO4

Molecular Weight:

406.9000 Da

SMILES:

C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C

InChIKey:

                        IJEHYEVNWOYGMS-WGUBEYSISA-N
                        
                    

InChI:

InChI=1S/C23H31ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,12,14,16,27-28H,7-11H2,1-5H3/b13-6+/t14-,16+,23+/m1/s1

Calculated Properties

ALogP:

5.782 lipophilicity

TPSA:

74.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5652 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002068

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	—	PC-3 cells	2.92 μM	10.1007/s11010-024-05026-9 Molecular and Cellular Biochemistry

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