SCS-C004645

thalassospiramide H2

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

902.1 Da

Threshold ≤ 500

ALogP

-1.01

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:

C44H67N7O13

Molecular Weight:

902.0560 Da

SMILES:

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

InChIKey:

                        XVXBZEYFHDBENP-UXVSUPMHSA-N
                        
                    

InChI:

InChI=1S/C44H67N7O13/c1-7-8-9-10-11-12-13-14-35(56)46-31(22-52)39(58)47-32(23-53)40(59)48-33(24-54)41(60)50-37(26(2)3)42(61)45-29-17-20-36(57)49-38(27(4)5)43(62)51(6)34(44(63)64-25-29)21-28-15-18-30(55)19-16-28/h12-13,15-20,26-27,29,31-34,37-38,52-55H,7-11,14,21-25H2,1-6H3,(H,45,61)(H,46,56)(H,47,58)(H,48,59)(H,49,57)(H,50,60)/b13-12-,20-17+/t29-,31+,32+,33+,34+,37+,38+/m1/s1

Calculated Properties

ALogP:

-1.011 lipophilicity

TPSA:

302.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5909 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004645

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: CMNPD27157

Biological Activity Data

No bioactivity data available for this compound.

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