SCS-C005329

dictyoptesterol A

Pathway: Terpenoids Superclass: Steroids Class: Cholestane steroids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

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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.fitote.2018.09.001 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

414.6 Da

Threshold ≤ 500

ALogP

5.31

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H42O3

Molecular Weight:

414.6300 Da

SMILES:

CC(C)C(=O)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChIKey:

                        GLWGACKMAHGDHI-COHYJFKOSA-N
                        
                    

InChI:

InChI=1S/C27H42O3/c1-16(2)24(29)9-6-17(3)20-7-8-21-19-15-25(30)23-14-18(28)10-12-27(23,5)22(19)11-13-26(20,21)4/h6,9,14,16-22,25,28,30H,7-8,10-13,15H2,1-5H3/b9-6+/t17-,18+,19+,20-,21+,22+,25-,26-,27-/m1/s1

Calculated Properties

ALogP:

5.314 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8148 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005329

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: CMNPD30998

Biological Activity Data

No bioactivity data available for this compound.

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