SCS-C000892

stachyline F

Chemical Structure

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Source Information

Penicillium sp. SCSIO 41411 (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species NA

Gaoqiao Mangrove · 21.573° N, 109.767° E

DOI: 10.3390/md21060327 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

236.3 Da

Threshold ≤ 500

ALogP

1.63

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H16O4

Molecular Weight:

236.2600 Da

SMILES:

C/C(=C\COc1ccc(CC(=O)O)cc1)CO

InChIKey:

                        CKIXZWREVKEBOT-UXBLZVDNSA-N
                        
                    

InChI:

InChI=1S/C13H16O4/c1-10(9-14)6-7-17-12-4-2-11(3-5-12)8-13(15)16/h2-6,14H,7-9H2,1H3,(H,15,16)/b10-6+

Calculated Properties

ALogP:

1.631 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3077 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000892

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

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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