SCS-C005317

anandin B

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

375.6 Da

Threshold ≤ 500

ALogP

3.75

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H37NO3

Molecular Weight:

375.5530 Da

SMILES:

CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)N(CCO)[C@@]3(O)CC[C@]12C

InChIKey:

                        PBLOCDCERMQMPR-VUDRLWBISA-N
                        
                    

InChI:

InChI=1S/C23H37NO3/c1-15(2)16(3)6-7-17(4)18-8-9-19-20-14-21(26)24(12-13-25)23(20,27)11-10-22(18,19)5/h6-7,14-19,25,27H,8-13H2,1-5H3/b7-6+/t16-,17+,18+,19-,22+,23+/m0/s1

Calculated Properties

ALogP:

3.747 lipophilicity

TPSA:

60.77 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7826 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005317

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: CMNPD28534

Biological Activity Data

No bioactivity data available for this compound.

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