SCS-C008214

asperophiobolin F

Pathway: Terpenoids Superclass: Sesterterpenoids Class: Ophiobolane sesterterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Aspergillus sp. ZJ-68 (coral-derived fungus)

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

South China Sea

DOI: 10.1021/acs.jnatprod.9b00462 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

386.5 Da

Threshold ≤ 500

ALogP

3.63

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H34O4

Molecular Weight:

386.5320 Da

SMILES:

C/C1=C/C(=O)C2C(C=O)=CCC3C1CCC3(C)C2C(C)/C=C\C(O)C(C)(C)O

InChIKey:

                        ZWZYSGVYENMZRK-XQQMVEHLSA-N
                        
                    

InChI:

InChI=1S/C24H34O4/c1-14(6-9-20(27)23(3,4)28)22-21-16(13-25)7-8-18-17(10-11-24(18,22)5)15(2)12-19(21)26/h6-7,9,12-14,17-18,20-22,27-28H,8,10-11H2,1-5H3/b9-6-,15-12-

Calculated Properties

ALogP:

3.633 lipophilicity

TPSA:

74.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008214

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesterterpenoids

NPClassifier Class:

Ophiobolane sesterterpenoids

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.

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