SCS-C004384

hansfordiol F

Pathway: Polyketides Superclass: Aromatic polyketides Class: Catechols with side chains

Chemical Structure

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Download: SDF SMILES

Source Information

Ascotricha sinuosa (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Xylariales Family Xylariaceae Genus Ascotricha Species Ascotricha sinuosa

South China Sea

DOI: 10.1002/cbdv.201700059 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

360.5 Da

Threshold ≤ 500

ALogP

6.47

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C23H36O3

Molecular Weight:

360.5380 Da

SMILES:

CC(=O)CCCCCC/C=C\CCCCCCCc1cc(O)cc(O)c1

InChIKey:

                        NGBXHGNFDXFKHC-IHWYPQMZSA-N
                        
                    

InChI:

InChI=1S/C23H36O3/c1-20(24)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-21-17-22(25)19-23(26)18-21/h2-3,17-19,25-26H,4-16H2,1H3/b3-2-

Calculated Properties

ALogP:

6.467 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.6087 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004384

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Catechols with side chains

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28870

Biological Activity Data

No bioactivity data available for this compound.

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