ID: ALA2332161

Max Phase: Preclinical

Molecular Formula: C14H14O3

Molecular Weight: 230.26

Molecule Type: Small molecule

Representations

Synonyms (1): Diorcinol
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1cc(O)cc(Oc2cc(C)cc(O)c2)c1

Standard InChI:  InChI=1S/C14H14O3/c1-9-3-11(15)7-13(5-9)17-14-6-10(2)4-12(16)8-14/h3-8,15-16H,1-2H3

Standard InChI Key:  SPCJQQBYWVGMQG-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: 230.26

Molecular Weight (Monoisotopic): 230.0943

AlogP: 3.51

#Rotatable Bonds: 2

Polar Surface Area: 49.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.92

CX Basic pKa:

CX LogP: 3.89

CX LogD: 3.88

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.83

Np Likeness Score: 0.34

References

1. Chen M, Shao CL, Fu XM, Xu RF, Zheng JJ, Zhao DL, She ZG, Wang CY..  (2013)  Bioactive indole alkaloids and phenyl ether derivatives from a marine-derived Aspergillus sp. Fungus.,  76  (4): [PMID:23527875] [10.1021/np300707x]

2. Chung YM, Wei CK, Chuang DW, El-Shazly M, Hsieh CT, Asai T, Oshima Y, Hsieh TJ, Hwang TL, Wu YC, Chang FR..  (2013)  An epigenetic modifier enhances the production of anti-diabetic and anti-inflammatory sesquiterpenoids from Aspergillus sydowii.,  21  (13): [PMID:23647825] [10.1016/j.bmc.2013.04.004]

3. Huang Z, Nong X, Ren Z, Wang J, Zhang X, Qi S..  (2017)  Anti-HSV-1, antioxidant and antifouling phenolic compounds from the deep-sea-derived fungus Aspergillus versicolor SCSIO 41502.,  27  (4): [PMID:28129981] [10.1016/j.bmcl.2017.01.032]

4. Ebrahim W, El-Neketi M, Lewald LI, Orfali RS, Lin W, Rehberg N, Kalscheuer R, Daletos G, Proksch P..  (2016)  Metabolites from the Fungal Endophyte Aspergillus austroafricanus in Axenic Culture and in Fungal-Bacterial Mixed Cultures.,  79  (4): [PMID:27070198] [10.1021/acs.jnatprod.5b00975]

5. Ge H,Shi M,Ma M,Lian XY,Zhang Z.  (2021)  Evaluation of the antiproliferative activity of 106 marine microbial metabolites against human lung cancer cells and potential antiproliferative mechanism of purpuride G.,  39  [PMID:33691166] [10.1016/j.bmcl.2021.127915]

Source

Source(1):

• Scientific Literature