SCS-C004992

thalassospiramide A6

Pathway: Amino acids and Peptides | Polyketides Superclass: Oligopeptides Class: Cyclic peptides | Depsipeptides | Lipopeptides

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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

Fodinicurvata sp. (NA)

Kingdom Pseudomonadati Phylum Pseudomonadota Class Alphaproteobacteria Order Rhodospirillales Family Rhodovibrionaceae Genus Fodinicurvata Species NA

South China Sea

DOI: 10.1074/jbc.m116.756858 · J. Biol. Chem

Drug-likeness (Lipinski Ro5)

Molecular Weight

1048.3 Da

Threshold ≤ 500

ALogP

2.70

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

3 violations (MW, HBD, HBA) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C55H81N7O13

Molecular Weight:

1048.2890 Da

SMILES:

CCCCCC/C=C\CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H]1/C=C/C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)OC1)C(C)C)C(C)C

InChIKey:

                        NTODCGIPJCKNSL-LKXUYWNESA-N
                        
                    

InChI:

InChI=1S/C55H81N7O13/c1-10-11-12-13-14-15-16-17-45(67)57-41(28-36-18-23-39(64)24-19-36)51(70)60-49(34(4)5)53(72)58-42(31-63)44(66)30-46(68)59-48(33(2)3)52(71)56-38-22-27-47(69)62(9)50(35(6)7)54(73)61(8)43(55(74)75-32-38)29-37-20-25-40(65)26-21-37/h15-16,18-27,33-35,38,41-44,48-50,63-66H,10-14,17,28-32H2,1-9H3,(H,56,71)(H,57,67)(H,58,72)(H,59,68)(H,60,70)/b16-15-,27-22+/t38-,41+,42+,43+,44+,48+,49+,50+/m1/s1

Calculated Properties

ALogP:

2.702 lipophilicity

TPSA:

293.34 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.5636 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004992

NPClassifier Pathway:

Amino acids and Peptides Polyketides

NPClassifier Superclass:

Oligopeptides

NPClassifier Class:

Cyclic peptides Depsipeptides Lipopeptides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27141

Biological Activity Data

No bioactivity data available for this compound.

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