SCS-C003606

isochromophilone E

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones

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

Sanya

DOI: 10.1021/acs.jnatprod.7b01053 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

461.0 Da

Threshold ≤ 500

ALogP

5.03

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C25H29ClO6

Molecular Weight:

460.9540 Da

SMILES:

CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)C(C(C)(OC)OC)=C3C2=CO1

InChIKey:

                        NGISZQIZBLQNOR-ULQCWZBCSA-N
                        
                    

InChI:

InChI=1S/C25H29ClO6/c1-8-14(2)11-15(3)9-10-16-12-17-18(13-31-16)19-20(25(5,29-6)30-7)23(28)32-24(19,4)22(27)21(17)26/h9-14H,8H2,1-7H3/b10-9+,15-11+/t14-,24+/m0/s1

Calculated Properties

ALogP:

5.030 lipophilicity

TPSA:

71.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.4400 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003606

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Azaphilones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30887

Biological Activity Data

No bioactivity data available for this compound.

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