SCS-C003483

borrelidin H

Pathway: Polyketides Superclass: Macrolides Class: Erythromycins

Chemical Structure

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Source Information

Streptomyces rochei (NA)

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

Yalong Bay

DOI: 10.1016/j.bmc.2018.01.010 · Bioorganic & Medicinal Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

489.7 Da

Threshold ≤ 500

ALogP

4.64

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C28H43NO6

Molecular Weight:

489.6530 Da

SMILES:

C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)C/C=C\C=C(/C#N)[C@@H](O)[C@@H](C)C1

InChIKey:

                        OJCKRNPLOZHAOU-PJMPWRDCSA-N
                        
                    

InChI:

InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5-,21-8+/t17-,18+,19-,20-,22+,23+,24-,25-,27-/m0/s1

Calculated Properties

ALogP:

4.636 lipophilicity

TPSA:

127.85 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003483

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Macrolides

NPClassifier Class:

Erythromycins

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29993

Biological Activity Data

No bioactivity data available for this compound.

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