SCS-C004996

3-hydroxy-k252d

Pathway: Alkaloids Superclass: Tryptophan alkaloids Class: Carbazole alkaloids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Streptomyces sp. (bacterium)

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

South China Sea

DOI: 10.3390/md16050168 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

473.5 Da

Threshold ≤ 500

ALogP

2.38

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (HBD) — borderline drug-like

Chemical Properties

Molecular Formula:

C26H23N3O6

Molecular Weight:

473.4850 Da

SMILES:

C[C@@H]1OC(n2c3ccc(O)cc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)[C@H](O)[C@H](O)[C@H]1O

InChIKey:

                        JBELEMSZEPUNJB-FHMSAKFSSA-N
                        
                    

InChI:

InChI=1S/C26H23N3O6/c1-10-22(31)23(32)24(33)26(35-10)29-16-7-6-11(30)8-13(16)18-19-14(9-27-25(19)34)17-12-4-2-3-5-15(12)28-20(17)21(18)29/h2-8,10,22-24,26,28,30-33H,9H2,1H3,(H,27,34)/t10-,22-,23+,24+,26?/m0/s1

Calculated Properties

ALogP:

2.378 lipophilicity

TPSA:

139.97 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

7 (5 aromatic)

Chiral Centers:

Fsp³:

0.2692 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004996

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tryptophan alkaloids

NPClassifier Class:

Carbazole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30141

Biological Activity Data

No bioactivity data available for this compound.

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