SCS-C000988

hypoxyterpoid B

Pathway: Terpenoids

Chemical Structure

Loading 3D structure...

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

Hypoxylon sp. (mangrove-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Xylariales Family Hypoxylaceae Genus Hypoxylon Species NA

South China Sea

DOI: 10.3390/md19070362 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

438.4 Da

Threshold ≤ 500

ALogP

1.07

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H26O10

Molecular Weight:

438.4000 Da

SMILES:

C=C1C[C@@H](O)[C@H]2[C@@](C)(C(=O)O)C(=O)OC(=O)C[C@]2(C(=O)OC)[C@H]1CC/C(C)=C/C(=O)O

InChIKey:

                        BZDUWSNBWFXJKX-CITUSAOZSA-N
                        
                    

InChI:

InChI=1S/C21H26O10/c1-10(7-14(23)24)5-6-12-11(2)8-13(22)16-20(3,17(26)27)18(28)31-15(25)9-21(12,16)19(29)30-4/h7,12-13,16,22H,2,5-6,8-9H2,1,3-4H3,(H,23,24)(H,26,27)/b10-7+/t12-,13+,16-,20-,21-/m0/s1

Calculated Properties

ALogP:

1.075 lipophilicity

TPSA:

164.50 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.5714 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000988

NPClassifier Pathway:

Terpenoids

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
Enzyme inhibition	—	α-glucosidase	74.2 ± 2.8 μM	10.3390/md19070362 Marine Drugs

Back to Compounds