SCS-C004120

corynechromone C

Pathway: Polyketides Superclass: Chromanes Class: Chromones

Chemical Structure

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Source Information

Corynespora cassiicola (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Corynesporascaceae Genus Corynespora Species Corynespora cassiicola

Xisha Islands

DOI: 10.1021/np5009152 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

336.4 Da

Threshold ≤ 500

ALogP

2.24

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H24O6

Molecular Weight:

336.3840 Da

SMILES:

CC(C)COC(=O)Cc1cc(O)cc2c1C(=O)C[C@@H](C[C@H](C)O)O2

InChIKey:

                        ZICDDWYXFDANHW-SMDDNHRTSA-N
                        
                    

InChI:

InChI=1S/C18H24O6/c1-10(2)9-23-17(22)6-12-5-13(20)7-16-18(12)15(21)8-14(24-16)4-11(3)19/h5,7,10-11,14,19-20H,4,6,8-9H2,1-3H3/t11-,14+/m0/s1

Calculated Properties

ALogP:

2.239 lipophilicity

TPSA:

93.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5556 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004120

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: CMNPD25991

Biological Activity Data

No bioactivity data available for this compound.

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