SCS-C006336

rhodoptilometrin

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

Carteriospongia foliascens (Sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Thorectidae Genus Phyllospongia Species Phyllospongia foliascens

South China Sea

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

Drug-likeness (Lipinski Ro5)

Molecular Weight

314.3 Da

Threshold ≤ 500

ALogP

2.02

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H14O6

Molecular Weight:

314.2930 Da

SMILES:

CCC(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O

InChIKey:

                        FFCVGPRCQWKWLA-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C17H14O6/c1-2-11(19)7-3-9-14(12(20)4-7)17(23)15-10(16(9)22)5-8(18)6-13(15)21/h3-6,11,18-21H,2H2,1H3

Calculated Properties

ALogP:

2.022 lipophilicity

TPSA:

115.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.1765 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006336

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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