SCS-C008287

sacchaindol A

Chemical Structure

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Source Information

Saccharopolyspora erythraea (NA)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order NA Family NA Genus NA Species NA

South China Sea

DOI: 10.1021/acs.orglett.6c02104 · Organic Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

522.6 Da

Threshold ≤ 500

ALogP

0.68

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H30N4O7

Molecular Weight:

522.5580 Da

SMILES:

CNC1=CC(=O)c2nc(C[C@]3(O)C(NC)=CC(=O)C4=C(C(=O)O)N[C@]5(C)O[C@@]43CC5(C)C)c(C)cc2C1=O

InChIKey:

                        DPWLNRNGPDGGMF-PVHODMMVSA-N
                        
                    

InChI:

InChI=1S/C27H30N4O7/c1-12-7-13-20(17(33)8-14(28-5)22(13)34)30-15(12)10-26(37)18(29-6)9-16(32)19-21(23(35)36)31-25(4)24(2,3)11-27(19,26)38-25/h7-9,28-29,31,37H,10-11H2,1-6H3,(H,35,36)/t25-,26+,27+/m1/s1

Calculated Properties

ALogP:

0.675 lipophilicity

TPSA:

166.95 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (1 aromatic)

Chiral Centers:

Fsp³:

0.4444 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008287

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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