SCS-C002683

expansol A

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

Penicillium expansum (NA)

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

Wenchang

DOI: 10.1021/np100059m · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

478.6 Da

Threshold ≤ 500

ALogP

7.49

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H38O5

Molecular Weight:

478.6290 Da

SMILES:

CO[C@@](C)(CCCC(C)C)c1ccc(Cc2c(C)cc(Oc3cc(C)cc(O)c3)cc2O)cc1O

InChIKey:

                        BYIFXAQYMQCOCD-PMERELPUSA-N
                        
                    

InChI:

InChI=1S/C30H38O5/c1-19(2)8-7-11-30(5,34-6)27-10-9-22(16-29(27)33)15-26-21(4)14-25(18-28(26)32)35-24-13-20(3)12-23(31)17-24/h9-10,12-14,16-19,31-33H,7-8,11,15H2,1-6H3/t30-/m0/s1

Calculated Properties

ALogP:

7.491 lipophilicity

TPSA:

79.15 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002683

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19869

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds