SCS-C008079

lemnardosinane H

Pathway: Terpenoids Superclass: Sesquiterpenoids

Chemical Structure

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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

308.4 Da

Threshold ≤ 500

ALogP

3.81

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H28O4

Molecular Weight:

308.4180 Da

SMILES:

COC(=O)CCC1=CCC[C@H](C)[C@@]1(C)/C=C(\C)COC(C)=O

InChIKey:

                        IQOGVWRWKRKTGB-NVLHILLFSA-N
                        
                    

InChI:

InChI=1S/C18H28O4/c1-13(12-22-15(3)19)11-18(4)14(2)7-6-8-16(18)9-10-17(20)21-5/h8,11,14H,6-7,9-10,12H2,1-5H3/b13-11+/t14-,18+/m0/s1

Calculated Properties

ALogP:

3.812 lipophilicity

TPSA:

52.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008079

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

N/A

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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