SCS-C008073

lemnardosinane B

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Eremophilane 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

294.4 Da

Threshold ≤ 500

ALogP

2.64

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H26O4

Molecular Weight:

294.3910 Da

SMILES:

CC(=O)O[C@H]1CCC2=CCC[C@H](C)[C@@]2(C)[C@H]1C(=O)[C@H](C)O

InChIKey:

                        HMPZTNNXINSLNL-KWEIWBAHSA-N
                        
                    

InChI:

InChI=1S/C17H26O4/c1-10-6-5-7-13-8-9-14(21-12(3)19)15(17(10,13)4)16(20)11(2)18/h7,10-11,14-15,18H,5-6,8-9H2,1-4H3/t10-,11-,14-,15+,17+/m0/s1

Calculated Properties

ALogP:

2.641 lipophilicity

TPSA:

63.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7647 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008073

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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