SCS-C005496

4α-hydroxypachylactone

Pathway: Terpenoids Superclass: Sesquiterpenoids

Chemical Structure

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Download: SDF SMILES

Source Information

Dictyota plectens (NA)

Kingdom NA Phylum Ochrophyta Class Phaeophyceae Order Dictyotales Family Dictyotaceae Genus Dictyota Species Dictyota plectens

South China Sea

DOI: 10.1248/cpb.c15-00556 · Chemical and Pharmaceutical Bulletin

Drug-likeness (Lipinski Ro5)

Molecular Weight

318.5 Da

Threshold ≤ 500

ALogP

3.88

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H30O3

Molecular Weight:

318.4570 Da

SMILES:

CC(C)=CCC[C@@H](C)[C@H]1C2=C(COC2=O)[C@H]2C[C@H]2[C@H](C)C[C@H]1O

InChIKey:

                        HANMZITYWMYYMS-NUELNUSPSA-N
                        
                    

InChI:

InChI=1S/C20H30O3/c1-11(2)6-5-7-12(3)18-17(21)8-13(4)14-9-15(14)16-10-23-20(22)19(16)18/h6,12-15,17-18,21H,5,7-10H2,1-4H3/t12-,13-,14+,15+,17-,18-/m1/s1

Calculated Properties

ALogP:

3.875 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005496

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26455

Biological Activity Data

No bioactivity data available for this compound.

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