SCS-C003075

deacetyl-phomoxanthone C

Pathway: Polyketides Superclass: Xanthones Class: Methyl xanthones

Chemical Structure

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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

Phomopsis sp. (fungus)

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

Hainan Island

DOI: 10.3390/md11124961 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

666.6 Da

Threshold ≤ 500

ALogP

2.94

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

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

Chemical Properties

Molecular Formula:

C34H34O14

Molecular Weight:

666.6320 Da

SMILES:

CC(=O)O[C@@H]1[C@H](C)CC(O)=C2C(=O)c3c(O)ccc(-c4ccc(O)c5c4O[C@@]4(CO)C(=C(O)C[C@@H](C)[C@H]4OC(C)=O)C5=O)c3O[C@@]21CO

InChIKey:

                        JGFMOSNVWHYLGY-FNCICBJWSA-N
                        
                    

InChI:

InChI=1S/C34H34O14/c1-13-9-21(41)25-27(43)23-19(39)7-5-17(29(23)47-33(25,11-35)31(13)45-15(3)37)18-6-8-20(40)24-28(44)26-22(42)10-14(2)32(46-16(4)38)34(26,12-36)48-30(18)24/h5-8,13-14,31-32,35-36,39-42H,9-12H2,1-4H3/t13-,14-,31-,32-,33+,34+/m1/s1

Calculated Properties

ALogP:

2.944 lipophilicity

TPSA:

226.58 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (2 aromatic)

Chiral Centers:

Fsp³:

0.4118 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003075

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: CMNPD23606

Biological Activity Data

No bioactivity data available for this compound.

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