SCS-C006334

(S)-(+)-sydonol

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Bisabolane 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

Aspergillus sp. (coral-derived fungus)

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

South China Sea

DOI: 10.1038/s41598-018-28980-z · Scientific Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

252.4 Da

Threshold ≤ 500

ALogP

2.92

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:

252.3540 Da

SMILES:

CC(C)CCC[C@](C)(O)c1ccc(CO)cc1O

InChIKey:

                        YOBQORBMRZQKGS-HNNXBMFYSA-N
                        
                    

InChI:

InChI=1S/C15H24O3/c1-11(2)5-4-8-15(3,18)13-7-6-12(10-16)9-14(13)17/h6-7,9,11,16-18H,4-5,8,10H2,1-3H3/t15-/m0/s1

Calculated Properties

ALogP:

2.918 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006334

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Bisabolane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Ecological activity	96h-EC50	K. mikimotoi	— Structured numeric value is not available in this record; see the primary reference.	10.1038/s41598-018-28980-z Scientific Reports
Ecological activity	96h-EC50	I. galbana	— Structured numeric value is not available in this record; see the primary reference.	10.1038/s41598-018-28980-z Scientific Reports

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