SCS-C000422

phomarin

Pathway: Polyketides Superclass: Polycyclic aromatic polyketides Class: Anthraquinones and anthrones

Chemical Structure

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Source Information

Trichoderma harzianum (NA)

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

South China Sea

DOI: 10.1039/c8ra04865g · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

254.2 Da

Threshold ≤ 500

ALogP

2.18

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H10O4

Molecular Weight:

254.2400 Da

SMILES:

Cc1cc(O)c2c(c1)C(=O)c1cc(O)ccc1C2=O

InChIKey:

                        CABAPJGWBVFEQH-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H10O4/c1-7-4-11-13(12(17)5-7)15(19)9-3-2-8(16)6-10(9)14(11)18/h2-6,16-17H,1H3

Calculated Properties

ALogP:

2.182 lipophilicity

TPSA:

74.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.0667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000422

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Polycyclic aromatic polyketides

NPClassifier Class:

Anthraquinones and anthrones

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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