SCS-C003538

mangrovamide G

Pathway: Alkaloids Superclass: Tryptophan alkaloids Class: Iboga type

Chemical Structure

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Source Information

Penicillium sp. (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species NA

Sanya

DOI: 10.1016/j.tet.2017.11.038 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

349.5 Da

Threshold ≤ 500

ALogP

2.97

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H27N3O

Molecular Weight:

349.4780 Da

SMILES:

C[C@H]1CN2C[C@@]34Cc5c([nH]c6ccccc56)C(C)(C)[C@@H]3C[C@@]2(C1)C(=O)N4

InChIKey:

                        YUPGACVQXOPMFV-VPFQVGRTSA-N
                        
                    

InChI:

InChI=1S/C22H27N3O/c1-13-8-22-10-17-20(2,3)18-15(14-6-4-5-7-16(14)23-18)9-21(17,24-19(22)26)12-25(22)11-13/h4-7,13,17,23H,8-12H2,1-3H3,(H,24,26)/t13-,17+,21+,22+/m1/s1

Calculated Properties

ALogP:

2.971 lipophilicity

TPSA:

48.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

7 (2 aromatic)

Chiral Centers:

Fsp³:

0.5909 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003538

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tryptophan alkaloids

NPClassifier Class:

Iboga type

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30936

Biological Activity Data

No bioactivity data available for this compound.

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