SCS-C004220

arisugacin K | 3-epiarigsugacin E

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

Chemical Structure

Structure of arisugacin K | 3-epiarigsugacin E

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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

Penicillium sp. (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species NA

Hepu

DOI: 10.1002/mrc.4049 · Magnetic Resonance in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

454.6 Da

Threshold ≤ 500

ALogP

4.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C27H34O6

Molecular Weight:

454.5630 Da

SMILES:

COc1ccc(-c2cc3c(c(=O)o2)C[C@H]2[C@@](C)(CC[C@@]4(O)C(C)(C)[C@@H](O)CC[C@]24C)O3)cc1

InChIKey:

                        GECAUTUYQKKNPV-PMYXRNIASA-N
                        
                    

InChI:

InChI=1S/C27H34O6/c1-24(2)22(28)10-11-25(3)21-14-18-20(33-26(21,4)12-13-27(24,25)30)15-19(32-23(18)29)16-6-8-17(31-5)9-7-16/h6-9,15,21-22,28,30H,10-14H2,1-5H3/t21-,22+,25-,26-,27-/m1/s1

Calculated Properties

ALogP:

4.337 lipophilicity

TPSA:

89.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (2 aromatic)

Chiral Centers:

Fsp³:

0.5926 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004220

NPClassifier Pathway:

Polyketides Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Triketide meroterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24735

Biological Activity Data

No bioactivity data available for this compound.

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