SCS-C001773

Diaporol C

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Brasilane sesquiterpenoids | Drimane sesquiterpenoids

Chemical Structure

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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

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

256.4 Da

Threshold ≤ 500

ALogP

1.94

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H28O3

Molecular Weight:

256.3800 Da

SMILES:

C[C@]1(CO)CCC[C@]2(C)[C@@H](CO)[C@](C)(O)CC[C@@H]12

InChIKey:

                        PMQQBZKKHRQDBH-VYDRJRHOSA-N
                        
                    

InChI:

InChI=1S/C15H28O3/c1-13(10-17)6-4-7-14(2)11(13)5-8-15(3,18)12(14)9-16/h11-12,16-18H,4-10H2,1-3H3/t11-,12+,13+,14-,15+/m0/s1

Calculated Properties

ALogP:

1.945 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

1.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001773

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Brasilane sesquiterpenoids Drimane 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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