SCS-C000298

aflavinine

Pathway: Terpenoids Superclass: Tryptophan alkaloids

Chemical Structure

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Download: SDF SMILES

Source Information

Pseudallescheria boydii (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Microascales Family Microascaceae Genus Pseudallescheria Species Pseudallescheria boydii

South China Sea

DOI: 10.1039/c6ra06661e · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

405.6 Da

Threshold ≤ 500

ALogP

7.20

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C28H39NO

Molecular Weight:

405.6000 Da

SMILES:

CC(C)C1=C(c2c[nH]c3ccccc23)[C@@H]2[C@H](C)CC[C@@]3(C)[C@H](C)CC[C@H](O)[C@@]23CC1

InChIKey:

                        LXZADDNPPHIYMD-QQVIWQHHSA-N
                        
                    

InChI:

InChI=1S/C28H39NO/c1-17(2)20-13-15-28-24(30)11-10-19(4)27(28,5)14-12-18(3)26(28)25(20)22-16-29-23-9-7-6-8-21(22)23/h6-9,16-19,24,26,29-30H,10-15H2,1-5H3/t18-,19-,24+,26+,27+,28+/m1/s1

Calculated Properties

ALogP:

7.201 lipophilicity

TPSA:

36.02 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (2 aromatic)

Chiral Centers:

Fsp³:

0.6429 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000298

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Tryptophan alkaloids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antitumor	IC50	Sf9 cells	0.4 μM	10.1039/c6ra06661e RSC Advances

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