SCS-C000836

farnesylemefuranone E

Pathway: Terpenoids Superclass: Meroterpenoids Class: Tetraketide meroterpenoids

Chemical Structure

Loading 3D structure...

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

Aspergillus insuetus SD-512 (deep-sea fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus insuetus

South China Sea · -1331m

DOI: 10.1021/acs.jnatprod.0c00860 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

418.5 Da

Threshold ≤ 500

ALogP

5.06

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C24H34O6

Molecular Weight:

418.5000 Da

SMILES:

COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(\C)CCCC(C)(C)O)COC2=O

InChIKey:

                        VIPYJDHOOMSRRL-CATZTCIUSA-N
                        
                    

InChI:

InChI=1S/C24H34O6/c1-16(10-7-12-24(3,4)27)8-6-9-17(2)11-13-29-22-20(28-5)14-18-19(21(22)25)15-30-23(18)26/h8,11,14,25,27H,6-7,9-10,12-13,15H2,1-5H3/b16-8+,17-11+

Calculated Properties

ALogP:

5.064 lipophilicity

TPSA:

85.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5417 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000836

NPClassifier Pathway:

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

No bioactivity data available for this compound.

Back to Compounds