SCS-C007941

punctaporonin D

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Caryophyllane 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 terreus (mangrove endophytic fungus)

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

South China Sea

DOI: 10.1021/acs.jafc.4c02769 · Journal of Agricultural and Food Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

252.4 Da

Threshold ≤ 500

ALogP

1.47

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:

CC1(C)C[C@@H]2[C@@]3(CO)C=C[C@H](O)[C@@]3(C)CC[C@]21O

InChIKey:

                        ZVIVLLOEKSFGMG-VEESAYDSSA-N
                        
                    

InChI:

InChI=1S/C15H24O3/c1-12(2)8-10-14(9-16)5-4-11(17)13(14,3)6-7-15(10,12)18/h4-5,10-11,16-18H,6-9H2,1-3H3/t10-,11+,13-,14+,15+/m1/s1

Calculated Properties

ALogP:

1.473 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007941

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Caryophyllane 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
Antibacterial	MIC	Xanthomonas citri subsp. citri	0.3125 mg/mL	10.1021/acs.jafc.4c02769 Journal of Agricultural and Food Chemistry

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