SCS-C001704

nectriacid B

Pathway: Terpenoids Superclass: Apocarotenoids Class: Miscellaneous apocarotenoids

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.

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Source Information

Nectria sp. HN001 (NA)

Kingdom Metazoa Phylum Echinodermata Class Asteroidea Order Valvatida Family Oreasteridae Genus Nectria Species NA

Hainan Island

DOI: 10.3390/md14050086 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

276.3 Da

Threshold ≤ 500

ALogP

3.20

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H20O4

Molecular Weight:

276.3300 Da

SMILES:

COC(=O)/C=C/C(C)=C/C=C/C(C)=C/C(C)=C/C(=O)O

InChIKey:

                        ODVDUKZVQSCKTM-YWGJJOHFSA-N
                        
                    

InChI:

InChI=1S/C16H20O4/c1-12(8-9-16(19)20-4)6-5-7-13(2)10-14(3)11-15(17)18/h5-11H,1-4H3,(H,17,18)/b7-5+,9-8+,12-6+,13-10+,14-11+

Calculated Properties

ALogP:

3.195 lipophilicity

TPSA:

63.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001704

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Apocarotenoids

NPClassifier Class:

Miscellaneous apocarotenoids

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	IC50	α-glucosidase	23.5 ± 0.3 μM	10.3390/md14050086 Marine Drugs

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