SCS-C005342

phomopsichin D

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

374.4 Da

Threshold ≤ 500

ALogP

1.08

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H18O8

Molecular Weight:

374.3500 Da

SMILES:

COC(=O)c1cc(O)cc2oc3c(c(=O)c12)C(=O)C(CO)=C(C[C@H](C)O)C3

InChIKey:

                        OYXPCPJZWBAUOI-QMMMGPOBSA-N
                        
                    

InChI:

InChI=1S/C19H18O8/c1-8(21)3-9-4-13-16(17(23)12(9)7-20)18(24)15-11(19(25)26-2)5-10(22)6-14(15)27-13/h5-6,8,20-22H,3-4,7H2,1-2H3/t8-/m0/s1

Calculated Properties

ALogP:

1.084 lipophilicity

TPSA:

134.27 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3158 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005342

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: CMNPD27716

Biological Activity Data

No bioactivity data available for this compound.

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