SCS-C004772

thalassospiramide A11

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

986.2 Da

Threshold ≤ 500

ALogP

1.18

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:

C50H79N7O13

Molecular Weight:

986.2180 Da

SMILES:

CCCCCCCC/C=C\CC(=O)N[C@@H](CO)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@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)OC1)C(C)C)C(C)C

InChIKey:

                        YRZRDRDNAZHZOP-WPGGPTDNSA-N
                        
                    

InChI:

InChI=1S/C50H79N7O13/c1-9-10-11-12-13-14-15-16-17-18-40(62)52-37(28-59)46(65)56-44(31(4)5)48(67)53-36(27-58)39(61)26-42(64)55-43(30(2)3)47(66)51-34-21-24-41(63)54-45(32(6)7)49(68)57(8)38(50(69)70-29-34)25-33-19-22-35(60)23-20-33/h16-17,19-24,30-32,34,36-39,43-45,58-61H,9-15,18,25-29H2,1-8H3,(H,51,66)(H,52,62)(H,53,67)(H,54,63)(H,55,64)(H,56,65)/b17-16-,24-21+/t34-,36+,37+,38+,39+,43+,44+,45+/m1/s1

Calculated Properties

ALogP:

1.184 lipophilicity

TPSA:

302.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.6400 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004772

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: CMNPD27146

Biological Activity Data

No bioactivity data available for this compound.

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