SCS-C000894

stachyline E

Pathway: Shikimates and Phenylpropanoids Superclass: Phenolic acids (C6-C1)

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

254.3 Da

Threshold ≤ 500

ALogP

0.82

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H18O5

Molecular Weight:

254.2800 Da

SMILES:

CC(C)(O)[C@@H](O)COc1ccc(CC(=O)O)cc1

InChIKey:

                        ZZVAFINHVIXFPI-NSHDSACASA-N
                        
                    

InChI:

InChI=1S/C13H18O5/c1-13(2,17)11(14)8-18-10-5-3-9(4-6-10)7-12(15)16/h3-6,11,14,17H,7-8H2,1-2H3,(H,15,16)/t11-/m0/s1

Calculated Properties

ALogP:

0.824 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4615 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000894

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenolic acids (C6-C1)

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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