SCS-C006153

(9R,10R)-9-(1-hydroxyethyl)-7,9-dihydroisobenzofuran-1-ol

Pathway: Polyketides Superclass: Aromatic polyketides

Chemical Structure

Structure of (9R,10R)-9-(1-hydroxyethyl)-7,9-dihydroisobenzofuran-1-ol

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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

Mycosphaerella sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Mycosphaerellales Family Mycosphaerellaceae Genus Mycosphaerella Species Mycosphaerella sp.

South China Sea

DOI: 10.3390/md17080483 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

180.2 Da

Threshold ≤ 500

ALogP

1.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H12O3

Molecular Weight:

180.2030 Da

SMILES:

C[C@@H](O)[C@@H]1OCc2c(O)cccc21

InChIKey:

                        DSKOPBZVUDDAFH-LDWIPMOCSA-N
                        
                    

InChI:

InChI=1S/C10H12O3/c1-6(11)10-7-3-2-4-9(12)8(7)5-13-10/h2-4,6,10-12H,5H2,1H3/t6-,10+/m1/s1

Calculated Properties

ALogP:

1.344 lipophilicity

TPSA:

49.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006153

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

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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