SCS-C003546

isochromophilone B

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

432.9 Da

Threshold ≤ 500

ALogP

4.99

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H29ClO5

Molecular Weight:

432.9440 Da

SMILES:

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

InChIKey:

                        QZLGZCZRBANJNY-ZFRTVLJYSA-N
                        
                    

InChI:

InChI=1S/C24H29ClO5/c1-7-13(2)10-14(3)8-9-16-11-17-18(12-29-16)20-19(15(4)26)23(27)30-24(20,5)22(28-6)21(17)25/h8-13,19-20,22H,7H2,1-6H3/b9-8+,14-10+/t13-,19+,20+,22-,24+/m0/s1

Calculated Properties

ALogP:

4.991 lipophilicity

TPSA:

61.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003546

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: CMNPD30884

Biological Activity Data

No bioactivity data available for this compound.

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