SCS-C000339

sinulariapeptide C

Pathway: Amino acids and Peptides Superclass: Small peptides Class: Tripeptides

Chemical Structure

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Source Information

Simplicillium sp. (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Cordycipitaceae Genus Simplicillium Species NA

South China Sea

DOI: 10.1016/j.phytochem.2018.06.014 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

540.7 Da

Threshold ≤ 500

ALogP

3.00

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C29H40N4O6

Molecular Weight:

540.7000 Da

SMILES:

CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](N)CC(C)C)C(=O)Nc1c(O)cccc1C(=O)O

InChIKey:

                        MLQHDGSFCHNUBX-QBTGUUFSSA-N
                        
                    

InChI:

InChI=1S/C29H40N4O6/c1-6-18(4)24(27(36)32-25-20(29(38)39)13-10-14-23(25)34)31-26(35)22(16-19-11-8-7-9-12-19)33(5)28(37)21(30)15-17(2)3/h7-14,17-18,21-22,24,34H,6,15-16,30H2,1-5H3,(H,31,35)(H,32,36)(H,38,39)/t18-,21+,22-,24+/m1/s1

Calculated Properties

ALogP:

3.003 lipophilicity

TPSA:

162.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.4483 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000339

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Small peptides

NPClassifier Class:

Tripeptides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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