SCS-C005382

dictyopterisin E

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids

Chemical Structure

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Source Information

Dictyopteris undulata (NA)

Kingdom NA Phylum Ochrophyta Class Phaeophyceae Order Dictyotales Family Dictyotaceae Genus Dictyopteris Species Dictyopteris undulata

Zhanjiang

DOI: 10.1016/j.phytochem.2017.11.013 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

458.7 Da

Threshold ≤ 500

ALogP

6.54

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H50O3

Molecular Weight:

458.7300 Da

SMILES:

C=C[C@](O)(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

InChIKey:

                        MGFYEWFAIQGSNO-BYQNIIECSA-N
                        
                    

InChI:

InChI=1S/C30H50O3/c1-8-30(32,19(2)3)16-11-20(4)23-9-10-24-27-25(13-15-29(23,24)6)28(5)14-12-22(31)17-21(28)18-26(27)33-7/h8,18-20,22-27,31-32H,1,9-17H2,2-7H3/t20-,22+,23-,24+,25+,26-,27+,28+,29-,30+/m1/s1

Calculated Properties

ALogP:

6.541 lipophilicity

TPSA:

49.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005382

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Cholestane steroids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD31005

Biological Activity Data

No bioactivity data available for this compound.

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