SCS-C004732

hansforester L

Pathway: Polyketides Superclass: Macrolides Class: Zearalenones

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

322.3 Da

Threshold ≤ 500

ALogP

1.48

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H18O7

Molecular Weight:

322.3130 Da

SMILES:

C[C@@H]1CC(=O)Cc2cc(O)cc(O)c2C(=O)O[C@H](C)CC(=O)O1

InChIKey:

                        MXVPKZLJHGRLDD-RKDXNWHRSA-N
                        
                    

InChI:

InChI=1S/C16H18O7/c1-8-3-11(17)5-10-6-12(18)7-13(19)15(10)16(21)23-9(2)4-14(20)22-8/h6-9,18-19H,3-5H2,1-2H3/t8-,9-/m1/s1

Calculated Properties

ALogP:

1.480 lipophilicity

TPSA:

110.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4375 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004732

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Macrolides

NPClassifier Class:

Zearalenones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30599

Biological Activity Data

No bioactivity data available for this compound.

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