SCS-C003823

capillosanane F

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Asteriscane sesquiterpenoids

Chemical Structure

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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

Sinularia capillosa (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species Sinularia capillosa

Sanya Bay

DOI: 10.1021/np400480p · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

232.3 Da

Threshold ≤ 500

ALogP

3.23

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H20O2

Molecular Weight:

232.3230 Da

SMILES:

C/C1=C/C2=C(CC(C)(C)C2=O)[C@H](C)CCC1=O

InChIKey:

                        PFDJAISCVCEYSA-SBMLRHLQSA-N
                        
                    

InChI:

InChI=1S/C15H20O2/c1-9-5-6-13(16)10(2)7-11-12(9)8-15(3,4)14(11)17/h7,9H,5-6,8H2,1-4H3/b10-7-/t9-/m1/s1

Calculated Properties

ALogP:

3.227 lipophilicity

TPSA:

34.14 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003823

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Asteriscane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23950

Biological Activity Data

No bioactivity data available for this compound.

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