SCS-C002934

W493 D

Pathway: Amino acids and Peptides | Polyketides Superclass: Oligopeptides Class: Cyclic peptides | Depsipeptides | Lipopeptides

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Chemical Structure

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Download: SDF SMILES

Source Information

Fusarium sp. (marine fungus #2489)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Nectriaceae Genus Fusarium Species NA

Hainan Island

DOI: 10.1177/1934578x1501001011 · Natural Product Communications

Drug-likeness (Lipinski Ro5)

Molecular Weight

886.1 Da

Threshold ≤ 500

ALogP

1.83

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:

C45H71N7O11

Molecular Weight:

886.1010 Da

SMILES:

CCCCCC/C=C/CC[C@@H](C)[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O1

InChIKey:

                        YXCZNNIFUSNYIQ-UPWRHLNXSA-N
                        
                    

InChI:

InChI=1S/C45H71N7O11/c1-8-10-11-12-13-14-15-16-17-27(4)35-25-37(56)51-39(30(7)53)44(61)48-28(5)40(57)47-29(6)41(58)49-33(22-23-36(46)55)42(59)50-34(24-31-18-20-32(54)21-19-31)43(60)52-38(26(3)9-2)45(62)63-35/h14-15,18-21,26-30,33-35,38-39,53-54H,8-13,16-17,22-25H2,1-7H3,(H2,46,55)(H,47,57)(H,48,61)(H,49,58)(H,50,59)(H,51,56)(H,52,60)/b15-14+/t26-,27+,28-,29+,30+,33-,34+,35-,38-,39+/m0/s1

Calculated Properties

ALogP:

1.834 lipophilicity

TPSA:

284.45 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.6444 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002934

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: CMNPD26308

Biological Activity Data

No bioactivity data available for this compound.

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