SCS-C001778

Diaporol H

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Brasilane sesquiterpenoids

Chemical Structure

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Download: SDF SMILES

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

252.3 Da

Threshold ≤ 500

ALogP

2.07

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H24O3

Molecular Weight:

252.3500 Da

SMILES:

CC1=C(CO)[C@@]2(C)CCC[C@@](C)(CO)[C@@H]2CC1=O

InChIKey:

                        PHZGKUZKHJILNS-SOUVJXGZSA-N
                        
                    

InChI:

InChI=1S/C15H24O3/c1-10-11(8-16)15(3)6-4-5-14(2,9-17)13(15)7-12(10)18/h13,16-17H,4-9H2,1-3H3/t13-,14-,15+/m0/s1

Calculated Properties

ALogP:

2.073 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001778

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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