SCS-C004850

parathylone

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Eremophilane sesquiterpenoids

Chemical Structure

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Source Information

Paralemnalia thyrsoides (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Paralemnalia Species Paralemnalia thyrsoides

South China Sea

DOI: 10.1021/np50092a017 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

268.4 Da

Threshold ≤ 500

ALogP

0.90

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H24O4

Molecular Weight:

268.3530 Da

SMILES:

CC(CO)[C@H]1C(=O)C=C[C@]2(O)[C@H](O)CC[C@H](C)[C@@]12C

InChIKey:

                        SDXRHTKMQUQXMY-LYPRLCFISA-N
                        
                    

InChI:

InChI=1S/C15H24O4/c1-9(8-16)13-11(17)6-7-15(19)12(18)5-4-10(2)14(13,15)3/h6-7,9-10,12-13,16,18-19H,4-5,8H2,1-3H3/t9?,10-,12+,13-,14-,15-/m0/s1

Calculated Properties

ALogP:

0.898 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004850

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 CMNPD: CMNPD6280

Biological Activity Data

No bioactivity data available for this compound.

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