SCS-C005318

anandin A

Pathway: Terpenoids Superclass: Steroids Class: Ergostane steroids

Chemical Structure

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Source Information

Streptomyces anandii (NA)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species Streptomyces anandii

Zhapo

DOI: 10.3390/md15060153 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

357.5 Da

Threshold ≤ 500

ALogP

4.55

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H35NO2

Molecular Weight:

357.5380 Da

SMILES:

CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)N(CCO)C3=CC[C@]12C

InChIKey:

                        BSTAVZCXPLMHKH-GSDKABSXSA-N
                        
                    

InChI:

InChI=1S/C23H35NO2/c1-15(2)16(3)6-7-17(4)19-8-9-20-18-14-22(26)24(12-13-25)21(18)10-11-23(19,20)5/h6-7,10,14-17,19-20,25H,8-9,11-13H2,1-5H3/b7-6+/t16-,17+,19+,20-,23+/m0/s1

Calculated Properties

ALogP:

4.552 lipophilicity

TPSA:

40.54 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6957 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005318

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 CMNPD: CMNPD28533

Biological Activity Data

No bioactivity data available for this compound.

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