SCS-C006638

dankasterone A

Pathway: Terpenoids Superclass: Steroids Class: Ergostane steroids

Chemical Structure

Loading 3D structure...

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

Download: SDF SMILES

Source Information

Pseudopithomyces sacchari (NA)

Original source name: Pithomyces sacchari

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Didymosphaeriaceae Genus Pseudopithomyces Species Pseudopithomyces sacchari

South China Sea

DOI: 10.3390/md22040161 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

424.6 Da

Threshold ≤ 500

ALogP

6.12

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H40O3

Molecular Weight:

424.6250 Da

SMILES:

CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC(=O)[C@]23CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]2CC[C@]13C

InChIKey:

                        MHVQURVXZWOWCF-VODCKUOWSA-N
                        
                    

InChI:

InChI=1S/C28H40O3/c1-17(2)18(3)7-8-19(4)21-9-10-25(31)28-16-23(30)22-15-20(29)11-13-26(22,5)24(28)12-14-27(21,28)6/h7-8,15,17-19,21,24H,9-14,16H2,1-6H3/b8-7+/t18-,19+,21+,24+,26-,27+,28-/m0/s1

Calculated Properties

ALogP:

6.121 lipophilicity

TPSA:

51.21 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006638

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Steroids

NPClassifier Class:

Ergostane steroids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds