SCS-C005518

trichbenzoisochromen A

Pathway: Polyketides Superclass: Naphthalenes Class: Naphthalenes and derivatives

Chemical Structure

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Source Information

Trichoderma sp. (NA)

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

South China Sea

DOI: 10.1080/14786419.2017.1338286 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

260.2 Da

Threshold ≤ 500

ALogP

1.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H12O5

Molecular Weight:

260.2450 Da

SMILES:

CC1=CC2=Cc3cc(O)cc(O)c3C(=O)[C@@]2(O)CO1

InChIKey:

                        XOVRKSIVJVEJQA-CQSZACIVSA-N
                        
                    

InChI:

InChI=1S/C14H12O5/c1-7-2-9-3-8-4-10(15)5-11(16)12(8)13(17)14(9,18)6-19-7/h2-5,15-16,18H,6H2,1H3/t14-/m1/s1

Calculated Properties

ALogP:

1.343 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.2143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005518

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Naphthalenes

NPClassifier Class:

Naphthalenes and derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30793

Biological Activity Data

No bioactivity data available for this compound.

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