SCS-C002463

carviolin

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

Chemical Structure

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Source Information

NG-15-3 (coral-derived symbiotic fungi)

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus NG-15-3 Species NA

Dongluo Island

Acta Scientiarum Naturalium Universitatis Sunyatseni, 2016, 55(1), 96-101.

Drug-likeness (Lipinski Ro5)

Molecular Weight

300.3 Da

Threshold ≤ 500

ALogP

1.37

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H12O6

Molecular Weight:

300.2600 Da

SMILES:

COc1cc(CO)cc2c1C(=O)c1c(O)cc(O)cc1C2=O

InChIKey:

                        XNMZBRJAWRIJII-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H12O6/c1-22-12-3-7(6-17)2-9-14(12)16(21)13-10(15(9)20)4-8(18)5-11(13)19/h2-5,17-19H,6H2,1H3

Calculated Properties

ALogP:

1.374 lipophilicity

TPSA:

104.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.1250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002463

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

No bioactivity data available for this compound.

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