SCS-C003789

capillosanane Q

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Tremulane 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

3.03

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:

CC(=O)/C=C1/CC(C)(C)C[C@]12OC(=O)CC[C@H]2C

InChIKey:

                        IBQIHYCIZUNKBO-LZAIWYQLSA-N
                        
                    

InChI:

InChI=1S/C15H22O3/c1-10-5-6-13(17)18-15(10)9-14(3,4)8-12(15)7-11(2)16/h7,10H,5-6,8-9H2,1-4H3/b12-7-/t10-,15-/m1/s1

Calculated Properties

ALogP:

3.034 lipophilicity

TPSA:

43.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003789

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Tremulane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23961

Biological Activity Data

No bioactivity data available for this compound.

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