SCS-C000890

stachyline J

Pathway: Shikimates and Phenylpropanoids

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

268.3 Da

Threshold ≤ 500

ALogP

0.91

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H20O5

Molecular Weight:

268.3100 Da

SMILES:

COC(=O)Cc1ccc(OC[C@H](O)C(C)(C)O)cc1

InChIKey:

                        ZGKLLVPEZOCFOD-LBPRGKRZSA-N
                        
                    

InChI:

InChI=1S/C14H20O5/c1-14(2,17)12(15)9-19-11-6-4-10(5-7-11)8-13(16)18-3/h4-7,12,15,17H,8-9H2,1-3H3/t12-/m0/s1

Calculated Properties

ALogP:

0.913 lipophilicity

TPSA:

75.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000890

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

N/A

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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