SCS-C003482

borrelidin I

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

535.7 Da

Threshold ≤ 500

ALogP

4.25

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C30H49NO7

Molecular Weight:

535.7220 Da

SMILES:

CC(=O)NC/C1=C/C=C/C[C@@H]([C@@H]2CCC[C@H]2C(=O)O)OC(=O)C[C@H](O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@H](C)[C@@H]1O

InChIKey:

                        WQTIQBNENBKLFZ-ZCMWKSJHSA-N
                        
                    

InChI:

InChI=1S/C30H49NO7/c1-18-13-19(2)15-21(4)29(35)23(17-31-22(5)32)9-6-7-12-27(24-10-8-11-25(24)30(36)37)38-28(34)16-26(33)20(3)14-18/h6-7,9,18-21,24-27,29,33,35H,8,10-17H2,1-5H3,(H,31,32)(H,36,37)/b7-6+,23-9-/t18-,19+,20-,21-,24+,25+,26-,27-,29-/m0/s1

Calculated Properties

ALogP:

4.248 lipophilicity

TPSA:

133.16 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003482

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: CMNPD29994

Biological Activity Data

No bioactivity data available for this compound.

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