SCS-C004568

thalassospiramide A7

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

1032.3 Da

Threshold ≤ 500

ALogP

3.00

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:

C55H81N7O12

Molecular Weight:

1032.2900 Da

SMILES:

CCCCCC/C=C\CC(=O)N[C@@H](Cc1ccccc1)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:

                        TXVFYSMSKHKYIY-PTWUEWQKSA-N
                        
                    

InChI:

InChI=1S/C55H81N7O12/c1-10-11-12-13-14-15-19-22-45(66)57-41(29-37-20-17-16-18-21-37)51(69)60-49(35(4)5)53(71)58-42(32-63)44(65)31-46(67)59-48(34(2)3)52(70)56-39-25-28-47(68)62(9)50(36(6)7)54(72)61(8)43(55(73)74-33-39)30-38-23-26-40(64)27-24-38/h15-21,23-28,34-36,39,41-44,48-50,63-65H,10-14,22,29-33H2,1-9H3,(H,56,70)(H,57,66)(H,58,71)(H,59,67)(H,60,69)/b19-15-,28-25+/t39-,41+,42+,43+,44+,48+,49+,50+/m1/s1

Calculated Properties

ALogP:

2.996 lipophilicity

TPSA:

273.11 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-C004568

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: CMNPD27142

Biological Activity Data

No bioactivity data available for this compound.

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