SCS-C002709

guignardone I

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

310.4 Da

Threshold ≤ 500

ALogP

1.57

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H26O5

Molecular Weight:

310.3900 Da

SMILES:

CO[C@H]1C[C@H](O)C2=C(C[C@H]3[C@H](C(C)(C)O)CC[C@@]3(C)O2)C1=O

InChIKey:

                        WRBUZDRDVYGZFV-KEKQHROYSA-N
                        
                    

InChI:

InChI=1S/C17H26O5/c1-16(2,20)10-5-6-17(3)11(10)7-9-14(19)13(21-4)8-12(18)15(9)22-17/h10-13,18,20H,5-8H2,1-4H3/t10-,11+,12+,13+,17-/m1/s1

Calculated Properties

ALogP:

1.565 lipophilicity

TPSA:

75.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8235 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002709

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: CMNPD22231

Biological Activity Data

No bioactivity data available for this compound.

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