SCS-C005314

ananstreps B

Pathway: Terpenoids Superclass: Steroids Class: Cholestane 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

Hailing Island

DOI: 10.1248/cpb.c16-00026 · Chemical and Pharmaceutical Bulletin

Drug-likeness (Lipinski Ro5)

Molecular Weight

462.7 Da

Threshold ≤ 500

ALogP

3.73

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C28H46O5

Molecular Weight:

462.6710 Da

SMILES:

CC(/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C)C(C)(C)O

InChIKey:

                        GVBUWUSEFGIKOJ-DFCZJTKDSA-N
                        
                    

InChI:

InChI=1S/C28H46O5/c1-17(7-8-18(2)24(3,4)31)20-9-10-21-22-15-23(30)28(33)16-19(29)11-12-26(28,6)27(22,32)14-13-25(20,21)5/h7-8,15,17-21,23,29-33H,9-14,16H2,1-6H3/b8-7+/t17-,18?,19+,20-,21+,23-,25-,26-,27-,28+/m1/s1

Calculated Properties

ALogP:

3.726 lipophilicity

TPSA:

101.15 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8571 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005314

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: CMNPD27177

Biological Activity Data

No bioactivity data available for this compound.

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