SCS-C006693

montagnulan D

Pathway: Amino acids and Peptides | Polyketides

Chemical Structure

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Source Information

Montagnula sp. GXIMD 02514 (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Didymosphaeriaceae Genus Montagnula Species Montagnula sp.

South China Sea

DOI: 10.3390/md23110416 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

363.5 Da

Threshold ≤ 500

ALogP

2.27

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H29NO5

Molecular Weight:

363.4540 Da

SMILES:

CC(C)/C=C1/NC(=O)[C@@](C/C=C/CC(C)O)([C@@H]2CC(=O)O[C@@H](C)C2)C1=O

InChIKey:

                        ZMJJQVOWVSAZLS-BQDKATODSA-N
                        
                    

InChI:

InChI=1S/C20H29NO5/c1-12(2)9-16-18(24)20(19(25)21-16,8-6-5-7-13(3)22)15-10-14(4)26-17(23)11-15/h5-6,9,12-15,22H,7-8,10-11H2,1-4H3,(H,21,25)/b6-5+,16-9+/t13?,14-,15-,20-/m0/s1

Calculated Properties

ALogP:

2.271 lipophilicity

TPSA:

92.70 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006693

NPClassifier Pathway:

Amino acids and Peptides Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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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