SCS-C006098

emeriglobosin A

Pathway: Alkaloids Superclass: Pseudoalkaloids Class: Cytochalasan alkaloids

Chemical Structure

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Download: SDF SMILES

Source Information

Emericellopsis sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Bionectriaceae Genus Emericellopsis Species Emericellopsis sp.

Offshore Hainan Island · 18°13′50.2″ N, 109°37′15.8″ E

DOI: 10.3390/molecules27061823 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

530.7 Da

Threshold ≤ 500

ALogP

3.82

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C32H38N2O5

Molecular Weight:

530.6650 Da

SMILES:

C=C1[C@@H](C)[C@@H](O)[C@@H]2/C=C/C[C@H](C)/C=C(\C)C(=O)[C@@H](O)CCC(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@H]13

InChIKey:

                        ASIYIUJSYYAVQS-BJFCEUDYSA-N
                        
                    

InChI:

InChI=1S/C32H38N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,20,23,25-26,28,30,33,35,38H,3,8,12-13,15H2,1-2,4H3,(H,34,39)/b10-7+,18-14+/t17-,20+,23-,25-,26-,28-,30+,32+/m0/s1

Calculated Properties

ALogP:

3.816 lipophilicity

TPSA:

119.49 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (2 aromatic)

Chiral Centers:

Fsp³:

0.4688 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006098

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Pseudoalkaloids

NPClassifier Class:

Cytochalasan alkaloids

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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