SCS-C000313

(3R,6R)-bassiatin

Pathway: Amino acids and Peptides

Chemical Structure

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Source Information

Dichotomomyces sp. (NA)

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

South China Sea

DOI: 10.3390/molecules22030444 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

261.3 Da

Threshold ≤ 500

ALogP

1.64

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H19NO3

Molecular Weight:

261.3210 Da

SMILES:

CC(C)[C@H]1OC(=O)[C@@H](Cc2ccccc2)N(C)C1=O

InChIKey:

                        YOKBTBNVNCFOBF-CHWSQXEVSA-N
                        
                    

InChI:

InChI=1S/C15H19NO3/c1-10(2)13-14(17)16(3)12(15(18)19-13)9-11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3/t12-,13-/m1/s1

Calculated Properties

ALogP:

1.637 lipophilicity

TPSA:

46.61 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000313

NPClassifier Pathway:

Amino acids and Peptides

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
Antitumor	IC50	MDA-MB-435,Calu3	7.34 μM	10.3390/molecules22030444 Molecules

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