SCS-C000051

Dactylariol

Pathway: Polyketides Superclass: Polycyclic aromatic polyketides Class: Anthraquinones and anthrones

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

Alternaria sp. (mangrove endophytic fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Pleosporaceae Genus Alternaria Species NA

South China Sea

DOI: 10.1038/s41598-018-28980-z · Scientific Reports

Alternaria sp. ZJ9-6B (mangrove endophytic fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Pleosporaceae Genus Alternaria Species NA

Zhanjiang Mangrove

DOI: 10.3390/md9050832 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

320.3 Da

Threshold ≤ 500

ALogP

-0.05

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H16O7

Molecular Weight:

320.2900 Da

SMILES:

COc1cc(O)c2c(c1)C(=O)C1=C(C[C@@H](O)[C@@](C)(O)[C@@H]1O)C2=O

InChIKey:

                        VEGRZYSJCNPLRM-UHNFBRDESA-N
                        
                    

InChI:

InChI=1S/C16H16O7/c1-16(22)10(18)5-8-12(15(16)21)14(20)7-3-6(23-2)4-9(17)11(7)13(8)19/h3-4,10,15,17-18,21-22H,5H2,1-2H3/t10-,15-,16-/m1/s1

Calculated Properties

ALogP:

-0.047 lipophilicity

TPSA:

124.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.3750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000051

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Polycyclic aromatic polyketides

NPClassifier Class:

Anthraquinones and anthrones

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
Ecological activity	96h-EC50	Karenia mikimotoi	1.16 μg/mL	10.1038/s41598-018-28980-z Scientific Reports

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