SCS-C005544

isodictyol E

Pathway: Terpenoids Superclass: Diterpenoids Class: Pachydictyane diterpenoids

Chemical Structure

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Source Information

Dictyota plectens (NA)

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

South China Sea

DOI: 10.1021/np5006955 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

304.5 Da

Threshold ≤ 500

ALogP

4.39

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O2

Molecular Weight:

304.4740 Da

SMILES:

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

InChIKey:

                        QZGQOKLSTDUJFT-UTBUEMAESA-N
                        
                    

InChI:

InChI=1S/C20H32O2/c1-13(2)7-6-12-20(5,22)17-11-9-14(3)16-10-8-15(4)18(16)19(17)21/h7-9,16-19,21-22H,6,10-12H2,1-5H3/t16-,17+,18+,19+,20-/m0/s1

Calculated Properties

ALogP:

4.393 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005544

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Pachydictyane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25006

Biological Activity Data

No bioactivity data available for this compound.

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