SCS-C005374

phomopsichin C

Pathway: Polyketides

Chemical Structure

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Source Information

Phomopsis sp. (fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Diaporthales Family Diaporthaceae Genus Phomopsis Species NA

Zhanjiang

DOI: 10.3390/md14110215 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

334.3 Da

Threshold ≤ 500

ALogP

2.06

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H18O7

Molecular Weight:

334.3200 Da

SMILES:

COC(=O)c1cc(OC)c(OC)c2oc3c(c(=O)c12)CO[C@H](C)C3

InChIKey:

                        WHUYTPYGYBMSIJ-MRVPVSSYSA-N
                        
                    

InChI:

InChI=1S/C17H18O7/c1-8-5-11-10(7-23-8)14(18)13-9(17(19)22-4)6-12(20-2)15(21-3)16(13)24-11/h6,8H,5,7H2,1-4H3/t8-/m1/s1

Calculated Properties

ALogP:

2.058 lipophilicity

TPSA:

84.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.4118 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005374

NPClassifier Pathway:

Polyketides

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: CMNPD27715

Biological Activity Data

No bioactivity data available for this compound.

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