ID: ALA448359

Max Phase: Preclinical

Molecular Formula: C10H10O3

Molecular Weight: 178.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CCC(O)c2cccc(O)c21

Standard InChI:  InChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,7,11-12H,4-5H2

Standard InChI Key:  ZXYYTDCENDYKBR-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 178.19

Molecular Weight (Monoisotopic): 178.0630

AlogP: 1.40

#Rotatable Bonds: 0

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.60

CX Basic pKa:

CX LogP: 1.40

CX LogD: 1.37

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.63

Np Likeness Score: 1.71

References

1. Holler U, Konig GM, Wright AD..  (1999)  Three new metabolites from marine-derived fungi of the genera coniothyrium and microsphaeropsis,  62  (1): [PMID:9917295] [10.1021/np980341e]

2. Dong JY, Song HC, Li JH, Tang YS, Sun R, Wang L, Zhou YP, Wang LM, Shen KZ, Wang CR, Zhang KQ..  (2008)  Ymf 1029A-E, preussomerin analogues from the fresh-water-derived fungus YMF 1.01029.,  71  (6): [PMID:18479163] [10.1021/np800034g]

3. Li XJ, Zhang Q, Zhang AL, Gao JM..  (2012)  Metabolites from Aspergillus fumigatus, an endophytic fungus associated with Melia azedarach, and their antifungal, antifeedant, and toxic activities.,  60  (13): [PMID:22409377] [10.1021/jf300146n]

4. Siridechakorn I, Yue Z, Mittraphab Y, Lei X, Pudhom K..  (2017)  Identification of spirobisnaphthalene derivatives with anti-tumor activities from the endophytic fungus Rhytidhysteron rufulum AS21B.,  25  (11): [PMID:28274675] [10.1016/j.bmc.2017.02.054]

5. Sheng K, Song Y, Lei F, Zhao W, Fan L, Wu L, Liu Y, Wu S, Zhang Y..  (2022)  Research progress in pharmacological activities and structure-activity relationships of tetralone scaffolds as pharmacophore and fluorescent skeleton.,  227  [PMID:34743062] [10.1016/j.ejmech.2021.113964]

6. Kim J, Ko H, Hur JS, An S, Lee JW, Deyrup ST, Noh M, Shim SH..  (2022)  Discovery of Pan-peroxisome Proliferator-Activated Receptor Modulators from an Endolichenic Fungus, Daldinia childiae.,  85  (12.0): [PMID:36475432] [10.1021/acs.jnatprod.2c00791]

Source

Source(1):

• Scientific Literature