SCS-C001771

Diaporol A

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Brasilane sesquiterpenoids

Chemical Structure

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Source Information

Diaporthe sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Diaporthales Family Diaporthaceae Genus Diaporthe Species NA

South China Sea

DOI: 10.1021/np3004112 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

280.3 Da

Threshold ≤ 500

ALogP

1.49

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H20O5

Molecular Weight:

280.3200 Da

SMILES:

CC(C)(O)[C@]12CCC3=C(COC3=O)[C@@]1(C)CCC(=O)O2

InChIKey:

                        XVLAPOPJFILILC-HUUCEWRRSA-N
                        
                    

InChI:

InChI=1S/C15H20O5/c1-13(2,18)15-7-4-9-10(8-19-12(9)17)14(15,3)6-5-11(16)20-15/h18H,4-8H2,1-3H3/t14-,15-/m1/s1

Calculated Properties

ALogP:

1.487 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001771

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Brasilane sesquiterpenoids

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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