SCS-C004707

hansfordiol G

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

Chemical Structure

Loading 3D structure...

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

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

362.6 Da

Threshold ≤ 500

ALogP

6.26

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C23H38O3

Molecular Weight:

362.5540 Da

SMILES:

CC[C@H](O)CCCCC/C=C\CCCCCCCc1cc(O)cc(O)c1

InChIKey:

                        XEDGDIMDGZCJGE-CDFDFNMFSA-N
                        
                    

InChI:

InChI=1S/C23H38O3/c1-2-21(24)16-14-12-10-8-6-4-3-5-7-9-11-13-15-20-17-22(25)19-23(26)18-20/h4,6,17-19,21,24-26H,2-3,5,7-16H2,1H3/b6-4-/t21-/m0/s1

Calculated Properties

ALogP:

6.258 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.6522 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004707

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: CMNPD28871

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds