SCS-C004516

thalassospiramide A10

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

932.1 Da

Threshold ≤ 500

ALogP

-0.15

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:

C46H73N7O13

Molecular Weight:

932.1260 Da

SMILES:

CCCCCCCC(=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:

                        AUXLHZFWDLSFFN-MEKHSURISA-N
                        
                    

InChI:

InChI=1S/C46H73N7O13/c1-9-10-11-12-13-14-36(58)48-33(24-55)42(61)52-40(27(4)5)44(63)49-32(23-54)35(57)22-38(60)51-39(26(2)3)43(62)47-30-17-20-37(59)50-41(28(6)7)45(64)53(8)34(46(65)66-25-30)21-29-15-18-31(56)19-16-29/h15-20,26-28,30,32-35,39-41,54-57H,9-14,21-25H2,1-8H3,(H,47,62)(H,48,58)(H,49,63)(H,50,59)(H,51,60)(H,52,61)/b20-17+/t30-,32+,33+,34+,35+,39+,40+,41+/m1/s1

Calculated Properties

ALogP:

-0.152 lipophilicity

TPSA:

302.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.6522 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004516

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: CMNPD27145

Biological Activity Data

No bioactivity data available for this compound.

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