SCS-C003761

capillosanane E

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

250.3 Da

Threshold ≤ 500

ALogP

2.23

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H22O3

Molecular Weight:

250.3380 Da

SMILES:

C/C1=C/[C@]23O[C@]2(CC(C)(C)C3=O)[C@H](C)CC[C@@H]1O

InChIKey:

                        MWQWIKHVCLVRDU-HRTSBPGXSA-N
                        
                    

InChI:

InChI=1S/C15H22O3/c1-9-7-14-12(17)13(3,4)8-15(14,18-14)10(2)5-6-11(9)16/h7,10-11,16H,5-6,8H2,1-4H3/b9-7-/t10-,11+,14-,15-/m1/s1

Calculated Properties

ALogP:

2.230 lipophilicity

TPSA:

49.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003761

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: CMNPD23949

Biological Activity Data

No bioactivity data available for this compound.

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