SCS-C007483

renierol

Pathway: Alkaloids | Polyketides Superclass: Naphthalenes

Chemical Structure

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Source Information

Jorunna funebris (nudibranch)

Original source name: Jorunna funebris | Xestospongia sp.

Kingdom Metazoa Phylum Mollusca Class Gastropoda Order Nudibranchia Family Discodorididae Genus Jorunna Species Jorunna funebris

South China Sea · 10 m

DOI: 10.4155/fmc.15.169 · Future Medicinal Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

233.2 Da

Threshold ≤ 500

ALogP

0.87

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H11NO4

Molecular Weight:

233.2230 Da

SMILES:

COC1=C(C)C(=O)c2ccnc(CO)c2C1=O

InChIKey:

                        RKJCLRAJHCIHAH-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C12H11NO4/c1-6-10(15)7-3-4-13-8(5-14)9(7)11(16)12(6)17-2/h3-4,14H,5H2,1-2H3

Calculated Properties

ALogP:

0.873 lipophilicity

TPSA:

76.49 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007483

NPClassifier Pathway:

Alkaloids Polyketides

NPClassifier Superclass:

Naphthalenes

NPClassifier Class:

N/A

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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