SCS-C003594

isochromophilone A

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

418.9 Da

Threshold ≤ 500

ALogP

4.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H27ClO5

Molecular Weight:

418.9170 Da

SMILES:

CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)[C@H](O)[C@]3(C)OC(=O)[C@H](C(C)=O)[C@H]3C2=CO1

InChIKey:

                        KLSDJLUKJAUCQO-RTGWHNKHSA-N
                        
                    

InChI:

InChI=1S/C23H27ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-28-15)19-18(14(4)25)22(27)29-23(19,5)21(26)20(16)24/h7-12,18-19,21,26H,6H2,1-5H3/b8-7+,13-9+/t12-,18+,19+,21-,23+/m0/s1

Calculated Properties

ALogP:

4.337 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.4783 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003594

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: CMNPD30883

Biological Activity Data

No bioactivity data available for this compound.

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