SCS-C001576

Compounds 243

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Nardosinane 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

Xisha Islands

DOI: 10.3390/md18030171 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

280.4 Da

Threshold ≤ 500

ALogP

2.49

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H24O4

Molecular Weight:

280.3640 Da

SMILES:

CC(=O)O[C@H]1CC[C@]23O[C@H]2CC[C@H](C)[C@@]3(C)[C@H]1C(C)=O

InChIKey:

                        FJTQERPWISBLSZ-WJITXYTRSA-N
                        
                    

InChI:

InChI=1S/C16H24O4/c1-9-5-6-13-16(20-13)8-7-12(19-11(3)18)14(10(2)17)15(9,16)4/h9,12-14H,5-8H2,1-4H3/t9-,12-,13-,14-,15-,16-/m0/s1

Calculated Properties

ALogP:

2.491 lipophilicity

TPSA:

55.90 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001576

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Nardosinane 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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