SCS-C000840

penicisochroman E

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Aspergillus insuetus SD-512 (deep-sea fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus insuetus

South China Sea · -1331m

DOI: 10.1002/cbdv.202100512 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

180.2 Da

Threshold ≤ 500

ALogP

1.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H12O3

Molecular Weight:

180.2000 Da

SMILES:

CC1OCc2c(O)cccc2[C@@H]1O

InChIKey:

                        BFAPKXQOLRZYTB-PHUNFMHTSA-N
                        
                    

InChI:

InChI=1S/C10H12O3/c1-6-10(12)7-3-2-4-9(11)8(7)5-13-6/h2-4,6,10-12H,5H2,1H3/t6?,10-/m1/s1

Calculated Properties

ALogP:

1.344 lipophilicity

TPSA:

49.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000840

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

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds