SCS-C005094

leptocladolin B

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Oppositane 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 leptoclados (NA)

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

Dongsha Atoll

DOI: 10.1246/bcsj.20090263 · Bulletin of the Chemical Society of Japan

Drug-likeness (Lipinski Ro5)

Molecular Weight

280.4 Da

Threshold ≤ 500

ALogP

3.46

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H28O3

Molecular Weight:

280.4080 Da

SMILES:

C=C1CC[C@@H](O)[C@]2(C)CC[C@H](CC(C)(C)OC(C)=O)[C@@H]12

InChIKey:

                        GQZSYQVVFUYFMG-ANQUJSFKSA-N
                        
                    

InChI:

InChI=1S/C17H28O3/c1-11-6-7-14(19)17(5)9-8-13(15(11)17)10-16(3,4)20-12(2)18/h13-15,19H,1,6-10H2,2-5H3/t13-,14-,15-,17+/m1/s1

Calculated Properties

ALogP:

3.462 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8235 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005094

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Oppositane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20349

Biological Activity Data

No bioactivity data available for this compound.

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