SCS-C000003

Megastigmanone C

Chemical Structure

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Source Information

Aspergillus sp. ITBBc1 (coral-derived fungus)

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

Hainan Island

DOI: 10.3390/md22060270 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

242.3 Da

Threshold ≤ 500

ALogP

0.94

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H22O4

Molecular Weight:

242.3100 Da

SMILES:

CCC[C@@H](O)CC1=C(C)C(=O)[C@](C)(O)[C@H](O)C1

InChIKey:

                        GUPXNRRXMGVRGU-NQBHXWOUSA-N
                        
                    

InChI:

InChI=1S/C13H22O4/c1-4-5-10(14)6-9-7-11(15)13(3,17)12(16)8(9)2/h10-11,14-15,17H,4-7H2,1-3H3/t10-,11-,13-/m1/s1

Calculated Properties

ALogP:

0.939 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7692 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000003

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

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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