SCS-C004840

pathylactone A

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Nardosinane 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

254.3 Da

Threshold ≤ 500

ALogP

1.84

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H22O4

Molecular Weight:

254.3260 Da

SMILES:

CC(=O)C[C@]1(C)[C@@H](C)CC[C@@H](O)[C@@]12CCC(=O)O2

InChIKey:

                        IAQWIMUGUMQBNL-FRJFDASCSA-N
                        
                    

InChI:

InChI=1S/C14H22O4/c1-9-4-5-11(16)14(7-6-12(17)18-14)13(9,3)8-10(2)15/h9,11,16H,4-8H2,1-3H3/t9-,11+,13+,14-/m0/s1

Calculated Properties

ALogP:

1.838 lipophilicity

TPSA:

63.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004840

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 CMNPD: CMNPD6279

Biological Activity Data

No bioactivity data available for this compound.

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