SCS-C003678

mangrovamide I

Pathway: Polyketides Superclass: Chromanes Class: Chromones

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

276.3 Da

Threshold ≤ 500

ALogP

2.07

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H16O5

Molecular Weight:

276.2880 Da

SMILES:

C[C@H]1CC(=O)O[C@H]1[C@@]1(C)CC(=O)c2c(O)cccc2O1

InChIKey:

                        RXPYFUUEUAJUOB-PVJOKMEKSA-N
                        
                    

InChI:

InChI=1S/C15H16O5/c1-8-6-12(18)19-14(8)15(2)7-10(17)13-9(16)4-3-5-11(13)20-15/h3-5,8,14,16H,6-7H2,1-2H3/t8-,14+,15+/m0/s1

Calculated Properties

ALogP:

2.068 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.4667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003678

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Chromones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30938

Biological Activity Data

No bioactivity data available for this compound.

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