SCS-C008077

lemnardosinane F

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Eremophilane sesquiterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Lemnalia sp. (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Lemnalia Species NA

South China Sea

DOI: 10.1021/acs.joc.0c02463 · The Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

232.3 Da

Threshold ≤ 500

ALogP

3.38

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:

CC1=C2[C@@H](CCC3=CCC[C@H](C)[C@]32C)OC1=O

InChIKey:

                        DRZOMACPCTXRJL-TURKWSHLSA-N
                        
                    

InChI:

InChI=1S/C15H20O2/c1-9-5-4-6-11-7-8-12-13(15(9,11)3)10(2)14(16)17-12/h6,9,12H,4-5,7-8H2,1-3H3/t9-,12+,15+/m0/s1

Calculated Properties

ALogP:

3.385 lipophilicity

TPSA:

26.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008077

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Eremophilane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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