SCS-C006167

sesquiterpene

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Cyclonerane sesquiterpenoids

Chemical Structure

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Source Information

Aspergillus spelaeus (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus spelaeus

South China Sea · 21.573° N, 109.767° E

DOI: 10.3390/md23060251 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

240.4 Da

Threshold ≤ 500

ALogP

3.28

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H28O2

Molecular Weight:

240.3870 Da

SMILES:

CC(C)=CCC[C@@H]1CC[C@@](C)(O)[C@@H](C)[C@@]1(C)O

InChIKey:

                        FNTWVIBKYQRXAE-KBUPBQIOSA-N
                        
                    

InChI:

InChI=1S/C15H28O2/c1-11(2)7-6-8-13-9-10-14(4,16)12(3)15(13,5)17/h7,12-13,16-17H,6,8-10H2,1-5H3/t12-,13-,14-,15-/m1/s1

Calculated Properties

ALogP:

3.281 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.8667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006167

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Cyclonerane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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