SCS-C003386

sinularcasbane L

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sinularia sp. (soft coral)

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

Dongluo Island

DOI: 10.1002/hlca.201400341 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

320.5 Da

Threshold ≤ 500

ALogP

3.65

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O3

Molecular Weight:

320.4730 Da

SMILES:

CC1C[C@H]2[C@H](CCC(C)(O)/C=C/CC(C)(O)/C=C/C1=O)C2(C)C

InChIKey:

                        BRQTWDVIOBUNHX-GEOFCQDESA-N
                        
                    

InChI:

InChI=1S/C20H32O3/c1-14-13-16-15(18(16,2)3)7-11-19(4,22)9-6-10-20(5,23)12-8-17(14)21/h6,8-9,12,14-16,22-23H,7,10-11,13H2,1-5H3/b9-6+,12-8+/t14?,15-,16-,19?,20?/m0/s1

Calculated Properties

ALogP:

3.652 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003386

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26869

Biological Activity Data

No bioactivity data available for this compound.

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