SCS-C004644

Bicyclic diol

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones

Chemical Structure

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

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Source Information

Cladosporium perangustum (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Cladosporiales Family Cladosporiaceae Genus Cladosporium Species Cladosporium perangustum

South China Sea

DOI: 10.1080/10286020.2016.1181623 · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

210.2 Da

Threshold ≤ 500

ALogP

0.30

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H14O4

Molecular Weight:

210.2290 Da

SMILES:

CC1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](O)C2

InChIKey:

                        VHXYBRLZAHZUHQ-MWLCHTKSSA-N
                        
                    

InChI:

InChI=1S/C11H14O4/c1-6-3-7-4-9(12)11(2,14)10(13)8(7)5-15-6/h3,9,12,14H,4-5H2,1-2H3/t9-,11-/m1/s1

Calculated Properties

ALogP:

0.302 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.5455 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004644

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: CMNPD27387

Biological Activity Data

No bioactivity data available for this compound.

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