SCS-C002570

emeriphenolicin B

Pathway: Alkaloids Superclass: Pseudoalkaloids Class: Isoindole alkaloids

Chemical Structure

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Source Information

Emericella sp. (NA)

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

Haikou

DOI: 10.1016/j.phytochem.2011.04.014 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

452.0 Da

Threshold ≤ 500

ALogP

4.85

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H34ClNO5

Molecular Weight:

451.9910 Da

SMILES:

COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(\C)CC[C@@H](O)C(C)(C)Cl)CNC2=O

InChIKey:

                        JKLCERLINKCBEF-INXVZHMYSA-N
                        
                    

InChI:

InChI=1S/C24H34ClNO5/c1-15(9-10-20(27)24(3,4)25)7-6-8-16(2)11-12-31-22-19(30-5)13-17-18(21(22)28)14-26-23(17)29/h7,11,13,20,27-28H,6,8-10,12,14H2,1-5H3,(H,26,29)/b15-7+,16-11+/t20-/m1/s1

Calculated Properties

ALogP:

4.854 lipophilicity

TPSA:

88.02 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5417 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002570

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Pseudoalkaloids

NPClassifier Class:

Isoindole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20979

Biological Activity Data

No bioactivity data available for this compound.

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