SCS-C005499

9α-Hydroxydictyol 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

320.5 Da

Threshold ≤ 500

ALogP

3.36

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O3

Molecular Weight:

320.4730 Da

SMILES:

C=C1[C@H](O)C[C@@H]([C@@](C)(O)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12

InChIKey:

                        XEBCWBLEBFUGQW-IOXPTURASA-N
                        
                    

InChI:

InChI=1S/C20H32O3/c1-12(2)7-6-10-20(5,23)16-11-17(21)14(4)15-9-8-13(3)18(15)19(16)22/h7-8,15-19,21-23H,4,6,9-11H2,1-3,5H3/t15-,16+,17+,18+,19+,20-/m0/s1

Calculated Properties

ALogP:

3.364 lipophilicity

TPSA:

60.69 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-C005499

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: CMNPD25005

Biological Activity Data

No bioactivity data available for this compound.

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