SCS-C003211

cephalosporolide H ?

Pathway: Polyketides Superclass: Linear polyketides Class: Open-chain polyketides

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 sp. (soft coral-derived fungus)

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

Hainan Island

DOI: 10.1007/bf02978829 · Archives of Pharmacal Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

310.4 Da

Threshold ≤ 500

ALogP

3.96

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H30O4

Molecular Weight:

310.4340 Da

SMILES:

CCCCCCC[C@@H]1CC[C@@]2(C[C@H]3OC(=O)C(C)(C)[C@H]3O2)O1

InChIKey:

                        YYZBBTIMECBEED-ZXFNITATSA-N
                        
                    

InChI:

InChI=1S/C18H30O4/c1-4-5-6-7-8-9-13-10-11-18(21-13)12-14-15(22-18)17(2,3)16(19)20-14/h13-15H,4-12H2,1-3H3/t13-,14-,15+,18-/m1/s1

Calculated Properties

ALogP:

3.963 lipophilicity

TPSA:

44.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.9444 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003211

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Linear polyketides

NPClassifier Class:

Open-chain polyketides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD16608

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds