SCS-C004801

diaporthochrome A

Pathway: Polyketides Superclass: Chromanes Class: Chromones

Chemical Structure

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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

582.6 Da

Threshold ≤ 500

ALogP

2.06

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:

C30H30O12

Molecular Weight:

582.5580 Da

SMILES:

C[C@H]1CC(=O)O[C@@H]1[C@@]1(CO)CC(=O)c2c(ccc(-c3ccc(O)c4c3O[C@](CO)([C@H]3OC(=O)C[C@@H]3C)CC4=O)c2O)O1

InChIKey:

                        FVBUDGOLRKZIFN-WYVLGSFYSA-N
                        
                    

InChI:

InChI=1S/C30H30O12/c1-13-7-21(36)39-27(13)29(11-31)10-19(35)24-20(41-29)6-4-15(25(24)38)16-3-5-17(33)23-18(34)9-30(12-32,42-26(16)23)28-14(2)8-22(37)40-28/h3-6,13-14,27-28,31-33,38H,7-12H2,1-2H3/t13-,14-,27-,28-,29-,30+/m0/s1

Calculated Properties

ALogP:

2.061 lipophilicity

TPSA:

186.12 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (2 aromatic)

Chiral Centers:

Fsp³:

0.4667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004801

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Chromones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23572

Biological Activity Data

No bioactivity data available for this compound.

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