SCS-C006021

trieffusol C

Pathway: Shikimates and Phenylpropanoids

Chemical Structure

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Source Information

Trichobotrys effuse FS524 (NA)

Original source name: Trichobotrys effuse | Trichobotrys effuse FS524

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family NA Genus Trichobotrys Species Trichobotrys effusa

Offshore Hainan Island · 1428 m · 110°59′04″E, 18°00′47″N

DOI: 10.3390/md18030134 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

292.3 Da

Threshold ≤ 500

ALogP

1.31

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H20O5

Molecular Weight:

292.3310 Da

SMILES:

CC[C@]1(O)C(=O)C=C(OCCc2ccc(O)cc2)C[C@@H]1O

InChIKey:

                        DIQBOSNNHYTSTA-HOTGVXAUSA-N
                        
                    

InChI:

InChI=1S/C16H20O5/c1-2-16(20)14(18)9-13(10-15(16)19)21-8-7-11-3-5-12(17)6-4-11/h3-6,9,15,17,19-20H,2,7-8,10H2,1H3/t15-,16-/m0/s1

Calculated Properties

ALogP:

1.310 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4375 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006021

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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
Anti-inflammatory	IC50	nitric oxide (NO) production	55.9 μM	10.3390/md18030134 Marine Drugs

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