SCS-C002647

coriolopsin A

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Tremulane sesquiterpenoids

Chemical Structure

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Source Information

Coriolopsis sp. (NA)

Kingdom Fungi Phylum Basidiomycota Class Agaricomycetes Order Polyporales Family Polyporaceae Genus Coriolopsis Species NA

Dongzhaigang

DOI: 10.1016/j.cclet.2016.07.019 · Chinese Chemical Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

248.3 Da

Threshold ≤ 500

ALogP

2.85

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H20O3

Molecular Weight:

248.3220 Da

SMILES:

C[C@@H]1CC[C@@H]2C(=O)OC(=O)C2=C2CC(C)(C)C[C@@H]21

InChIKey:

                        XISBONUQWBGHLA-KXUCPTDWSA-N
                        
                    

InChI:

InChI=1S/C15H20O3/c1-8-4-5-9-12(14(17)18-13(9)16)11-7-15(2,3)6-10(8)11/h8-10H,4-7H2,1-3H3/t8-,9+,10-/m1/s1

Calculated Properties

ALogP:

2.849 lipophilicity

TPSA:

43.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002647

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Tremulane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29153

Biological Activity Data

No bioactivity data available for this compound.

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