SCS-C003617

(4′Z)-sorbicillin

Pathway: Polyketides Superclass: Aromatic polyketides Class: Sorbicilinoids

Chemical Structure

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Download: SDF SMILES

Source Information

Trichoderma sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Hypocreaceae Genus Trichoderma Species NA

Sanya

DOI: 10.1177/1934578x1200701022 · Natural Product Communications

Drug-likeness (Lipinski Ro5)

Molecular Weight

232.3 Da

Threshold ≤ 500

ALogP

3.03

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H16O3

Molecular Weight:

232.2790 Da

SMILES:

C/C=C\C=C\C(=O)c1cc(C)c(O)c(C)c1O

InChIKey:

                        RKKPUBAAIGFXOG-SCFJQAPRSA-N
                        
                    

InChI:

InChI=1S/C14H16O3/c1-4-5-6-7-12(15)11-8-9(2)13(16)10(3)14(11)17/h4-8,16-17H,1-3H3/b5-4-,7-6+

Calculated Properties

ALogP:

3.030 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.2143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003617

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Sorbicilinoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22183

Biological Activity Data

No bioactivity data available for this compound.

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