SCS-C001798

axamide-3

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Acorane sesquiterpenoids

Chemical Structure

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Source Information

Acanthella cavernosa (sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Bubarida Family Dictyonellidae Genus Acanthella Species Acanthella cavernosa

Xidao Island · -15-20 m

DOI: 10.3390/md17010056 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

249.4 Da

Threshold ≤ 500

ALogP

3.53

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H27NO

Molecular Weight:

249.3980 Da

SMILES:

CC1=C[C@]2(CC1)[C@H](C)CC[C@@H](C(C)C)[C@H]2NC=O

InChIKey:

                        GXPBEWRNMRAUIQ-QKPAOTATSA-N
                        
                    

InChI:

InChI=1S/C16H27NO/c1-11(2)14-6-5-13(4)16(15(14)17-10-18)8-7-12(3)9-16/h9-11,13-15H,5-8H2,1-4H3,(H,17,18)/t13-,14+,15-,16-/m1/s1

Calculated Properties

ALogP:

3.530 lipophilicity

TPSA:

29.10 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8125 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001798

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Acorane 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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