SCS-C004539

dicerandrol D

Pathway: Polyketides Superclass: Xanthones Class: Methyl xanthones

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Diaporthe sp. (NA)

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

South China Sea

DOI: 10.3390/md11125036 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

708.7 Da

Threshold ≤ 500

ALogP

3.52

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, HBA) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C36H36O15

Molecular Weight:

708.6690 Da

SMILES:

CC(=O)OC[C@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@@H](C)[C@@H](OC(C)=O)[C@]4(CO)O5)c(O)c3C(=O)C1=C(O)C[C@@H](C)[C@H]2OC(C)=O

InChIKey:

                        WRLHYRADHSNDLJ-IBHGFCCQSA-N
                        
                    

InChI:

InChI=1S/C36H36O15/c1-14-10-21(41)27-31(45)25-23(50-35(27,12-37)33(14)48-17(4)39)8-6-19(29(25)43)20-7-9-24-26(30(20)44)32(46)28-22(42)11-15(2)34(49-18(5)40)36(28,51-24)13-47-16(3)38/h6-9,14-15,33-34,37,41-44H,10-13H2,1-5H3/t14-,15-,33-,34-,35-,36+/m1/s1

Calculated Properties

ALogP:

3.515 lipophilicity

TPSA:

232.65 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (2 aromatic)

Chiral Centers:

Fsp³:

0.4167 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004539

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Xanthones

NPClassifier Class:

Methyl xanthones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23571

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds