SCS-C008095

1,10-dihydroxy-dibenz[b,e]oxepin-6,11-dione

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Simple coumarins

Chemical Structure

Structure of 1,10-dihydroxy-dibenz[b,e]oxepin-6,11-dione

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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.

Download: SDF SMILES

Source Information

mangrove endophytic fungus GX4-1B (NA)

Original source name: mangrove endophytic fungus (No. GX4-1B) (isolated from Bruguiera gymnoihiza (L.) Savigny.)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Botryosphaeriales Family Botryosphaeriaceae Genus Lasiodiplodia Species NA

South China Sea

DOI: 10.1002/mrc.2605 · Magnetic Resonance in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

256.2 Da

Threshold ≤ 500

ALogP

1.72

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H8O5

Molecular Weight:

256.2130 Da

SMILES:

O=c1oc2cccc(O)c2c(=O)c2c(O)cccc12

InChIKey:

                        QDOTWKZIFPHIFM-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H8O5/c15-8-4-1-3-7-11(8)13(17)12-9(16)5-2-6-10(12)19-14(7)18/h1-6,15-16H

Calculated Properties

ALogP:

1.718 lipophilicity

TPSA:

87.74 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008095

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Coumarins

NPClassifier Class:

Simple coumarins

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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