SCS-C004988

hansforester M

Pathway: Shikimates and Phenylpropanoids

Chemical Structure

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Source Information

Ascotricha sinuosa (NA)

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

South China Sea

DOI: 10.1039/c8ra08606k · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

254.3 Da

Threshold ≤ 500

ALogP

1.34

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:

254.2820 Da

SMILES:

C[C@H](Cc1cc(O)cc(O)c1)OC(=O)C[C@@H](C)O

InChIKey:

                        OXCUZVSTMRVDQX-RKDXNWHRSA-N
                        
                    

InChI:

InChI=1S/C13H18O5/c1-8(14)3-13(17)18-9(2)4-10-5-11(15)7-12(16)6-10/h5-9,14-16H,3-4H2,1-2H3/t8-,9-/m1/s1

Calculated Properties

ALogP:

1.343 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-C004988

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 CMNPD: CMNPD30600

Biological Activity Data

No bioactivity data available for this compound.

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