SCS-C003562

11-deacetylpyripyropene O

Pathway: Polyketides | Terpenoids Superclass: Meroterpenoids Class: Triketide meroterpenoids

Chemical Structure

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Source Information

Fusarium lateritium (NA)

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

Sanya

DOI: 10.1002/cbdv.201600298 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

467.6 Da

Threshold ≤ 500

ALogP

4.15

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C27H33NO6

Molecular Weight:

467.5620 Da

SMILES:

CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4C[C@H]23)[C@]1(C)CO

InChIKey:

                        XZOGWFNSIWMILU-RARRGPIESA-N
                        
                    

InChI:

InChI=1S/C27H33NO6/c1-16(30)32-23-8-9-25(2)21(26(23,3)15-29)7-10-27(4)22(25)12-18-20(34-27)13-19(33-24(18)31)17-6-5-11-28-14-17/h5-6,11,13-14,21-23,29H,7-10,12,15H2,1-4H3/t21-,22-,23+,25+,26+,27-/m1/s1

Calculated Properties

ALogP:

4.152 lipophilicity

TPSA:

98.86 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (2 aromatic)

Chiral Centers:

Fsp³:

0.5926 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003562

NPClassifier Pathway:

Polyketides Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Triketide meroterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28842

Biological Activity Data

No bioactivity data available for this compound.

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