SCS-C002551

aculene E

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Daucane sesquiterpenoids

Chemical Structure

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Source Information

Penicillium sp. (soft coral-derived fungus)

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

Haikou Bay

DOI: 10.1007/s12272-016-0844-3 · Archives of Pharmacal Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

220.3 Da

Threshold ≤ 500

ALogP

2.63

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H20O2

Molecular Weight:

220.3120 Da

SMILES:

CCC1=CC(=O)[C@@]2(C)[C@@H](O)CC(C)=CC[C@@H]12

InChIKey:

                        IIQOUDJDCRTCJY-SGMGOOAPSA-N
                        
                    

InChI:

InChI=1S/C14H20O2/c1-4-10-8-13(16)14(3)11(10)6-5-9(2)7-12(14)15/h5,8,11-12,15H,4,6-7H2,1-3H3/t11-,12-,14+/m0/s1

Calculated Properties

ALogP:

2.629 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6429 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002551

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Daucane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28963

Biological Activity Data

No bioactivity data available for this compound.

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