SCS-C002302

avicenniaene

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Eremophilane sesquiterpenoids

Chemical Structure

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Source Information

Julella avicenniae (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order NA Family Halojulellaceae Genus Julella Species Julella avicenniae

South China Sea

Chinese Traditional and Herbal Drugs, 2006, 37(1), 16-18.

Drug-likeness (Lipinski Ro5)

Molecular Weight

250.3 Da

Threshold ≤ 500

ALogP

2.25

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H22O3

Molecular Weight:

250.3300 Da

SMILES:

C=C1COC23CC4CCCC(C)(C4C)C(O)C12O3

InChIKey:

                        RHRRAHHDLRHXPA-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H22O3/c1-9-8-17-14-7-11-5-4-6-13(3,10(11)2)12(16)15(9,14)18-14/h10-12,16H,1,4-8H2,2-3H3

Calculated Properties

ALogP:

2.245 lipophilicity

TPSA:

41.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002302

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Eremophilane 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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