SCS-C004875

coniochaetone H

Pathway: Polyketides Superclass: Chromanes Class: Chromones

Chemical Structure

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Source Information

Penicillium oxalicum (deep-sea fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium oxalicum

South China Sea

DOI: 10.1246/cl.140138 · Chem. Lett

Drug-likeness (Lipinski Ro5)

Molecular Weight

290.3 Da

Threshold ≤ 500

ALogP

1.11

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H14O6

Molecular Weight:

290.2710 Da

SMILES:

COC(=O)[C@]1(O)CCc2oc3cc(C)cc(O)c3c(=O)c21

InChIKey:

                        LQTGSABXTUUVSB-HNNXBMFYSA-N
                        
                    

InChI:

InChI=1S/C15H14O6/c1-7-5-8(16)11-10(6-7)21-9-3-4-15(19,14(18)20-2)12(9)13(11)17/h5-6,16,19H,3-4H2,1-2H3/t15-/m0/s1

Calculated Properties

ALogP:

1.114 lipophilicity

TPSA:

96.97 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004875

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: CMNPD24760

Biological Activity Data

No bioactivity data available for this compound.

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