SCS-C001573

Compounds 240

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Aristolane sesquiterpenoids | Eremophilane sesquiterpenoids | Nardosinane sesquiterpenoids

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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

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

248.4 Da

Threshold ≤ 500

ALogP

2.95

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H24O2

Molecular Weight:

248.3660 Da

SMILES:

C[C@H]1C2CC(=O)C(CC3=CCC[C@H](C)[C@]32C)[C@H]1O

InChIKey:

                        PJHXRCBUWFHULX-UHNMCUGWSA-N
                        
                    

InChI:

InChI=1S/C16H24O2/c1-9-5-4-6-11-7-12-14(17)8-13(16(9,11)3)10(2)15(12)18/h6,9-10,12-13,15,18H,4-5,7-8H2,1-3H3/t9-,10-,12?,13?,15-,16+/m0/s1

Calculated Properties

ALogP:

2.955 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8125 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001573

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Aristolane sesquiterpenoids Eremophilane sesquiterpenoids 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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