SCS-C002706

guignardone F

Pathway: Terpenoids Superclass: Meroterpenoids Class: Miscellaneous meroterpenoids

Chemical Structure

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Source Information

Guignardia sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Botryosphaeriales Family Phyllostictaceae Genus Guignardia Species NA

Wenchang

DOI: 10.3390/md10091993 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

308.4 Da

Threshold ≤ 500

ALogP

1.32

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H24O5

Molecular Weight:

308.3740 Da

SMILES:

CC1(C)OC2=C(C[C@H]3[C@H]1CC[C@@]3(C)O)C(=O)[C@]1(O)CO[C@H]2C1

InChIKey:

                        XJXFAXABLHFWSI-PRNVEUERSA-N
                        
                    

InChI:

InChI=1S/C17H24O5/c1-15(2)10-4-5-16(3,19)11(10)6-9-13(22-15)12-7-17(20,8-21-12)14(9)18/h10-12,19-20H,4-8H2,1-3H3/t10-,11+,12+,16-,17-/m1/s1

Calculated Properties

ALogP:

1.319 lipophilicity

TPSA:

75.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8235 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002706

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Miscellaneous meroterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22228

Biological Activity Data

No bioactivity data available for this compound.

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