SCS-C007599

Tricholichenone B

Pathway: Polyketides

Chemical Structure

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Source Information

Trichobotrys effuse (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family NA Genus Trichobotrys Species Trichobotrys effusa

South China Sea · 1428 m · 10°59.04′ E, 18°0.047′ N

DOI: 10.1002/cbdv.202301512 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

200.2 Da

Threshold ≤ 500

ALogP

0.95

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H16O4

Molecular Weight:

200.2340 Da

SMILES:

CC(O)C[C@@H]1CC[C@@H](/C=C/C(=O)O)O1

InChIKey:

                        OWGHWHYMMZURLQ-RFXNVMKZSA-N
                        
                    

InChI:

InChI=1S/C10H16O4/c1-7(11)6-9-3-2-8(14-9)4-5-10(12)13/h4-5,7-9,11H,2-3,6H2,1H3,(H,12,13)/b5-4+/t7?,8-,9-/m0/s1

Calculated Properties

ALogP:

0.946 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007599

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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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