SCS-C004435

thalassospiramide J

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

1057.3 Da

Threshold ≤ 500

ALogP

0.54

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:

C53H84N8O14

Molecular Weight:

1057.2970 Da

SMILES:

CCCCCC/C=C\CC(=O)N[C@@H](CO)C(=O)N[C@H](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)C(C)C

InChIKey:

                        FMFCRLUCLINEPP-DTJLQQODSA-N
                        
                    

InChI:

InChI=1S/C53H84N8O14/c1-11-12-13-14-15-16-17-18-41(66)55-38(28-63)48(69)59-46(32(6)7)51(72)60-45(31(4)5)50(71)56-37(27-62)40(65)26-43(68)58-44(30(2)3)49(70)54-35-21-24-42(67)57-47(33(8)9)52(73)61(10)39(53(74)75-29-35)25-34-19-22-36(64)23-20-34/h16-17,19-24,30-33,35,37-40,44-47,62-65H,11-15,18,25-29H2,1-10H3,(H,54,70)(H,55,66)(H,56,71)(H,57,67)(H,58,68)(H,59,69)(H,60,72)/b17-16-,24-21+/t35-,37+,38+,39+,40+,44+,45+,46+,47+/m1/s1

Calculated Properties

ALogP:

0.545 lipophilicity

TPSA:

331.23 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.6415 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004435

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: CMNPD27161

Biological Activity Data

No bioactivity data available for this compound.

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