SCS-C003337

N-formyl-1,2-dihydrorenierol

Chemical Structure

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Source Information

Xestospongia sp. (sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Haplosclerida Family Petrosiidae Genus Xestospongia Species NA

Lingshui

DOI: 10.1016/j.fitote.2014.04.011 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

263.2 Da

Threshold ≤ 500

ALogP

-0.30

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H13NO5

Molecular Weight:

263.2490 Da

SMILES:

COC1=C(C)C(=O)C2=C(C1=O)C(CO)N(C=O)C=C2

InChIKey:

                        OIAGOOBRXNYFGV-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H13NO5/c1-7-11(17)8-3-4-14(6-16)9(5-15)10(8)12(18)13(7)19-2/h3-4,6,9,15H,5H2,1-2H3

Calculated Properties

ALogP:

-0.298 lipophilicity

TPSA:

83.91 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.3077 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003337

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25604

Biological Activity Data

No bioactivity data available for this compound.

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