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ethyl lanosol ID: ALA463140
Cas Number: 54502-93-1
PubChem CID: 42645057
Max Phase: Preclinical
Molecular Formula: C9H10Br2O3
Molecular Weight: 325.98
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Synonyms: Ethyl Lanosol | 3,4-Dibromo-5-(ethoxymethyl)benzene-1,2-diol|ethyl lanosol|54502-93-1|CHEMBL463140|DTXSID60655318|3,4-dibromo-5-(ethoxymethyl)-1,2-benzenediol
Canonical SMILES: CCOCc1cc(O)c(O)c(Br)c1Br
Standard InChI: InChI=1S/C9H10Br2O3/c1-2-14-4-5-3-6(12)9(13)8(11)7(5)10/h3,12-13H,2,4H2,1H3
Standard InChI Key: KEOOZBGAPIEERQ-UHFFFAOYSA-N
Molfile:
RDKit 2D
14 14 0 0 0 0 0 0 0 0999 V2000
-1.0313 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2063 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2062 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0313 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4438 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0313 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2062 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2687 -0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4438 1.0717 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.2062 1.0717 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.4438 -1.7862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4438 -1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2688 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6813 -1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
2 7 2 0
5 8 1 0
4 9 1 0
3 10 1 0
12 1 1 0
6 11 1 0
12 13 1 0
13 14 1 0
M END Associated Targets(Human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 325.98Molecular Weight (Monoisotopic): 323.8997AlogP: 3.16#Rotatable Bonds: 3Polar Surface Area: 49.69Molecular Species: NEUTRALHBA: 3HBD: 2#RO5 Violations: ┄HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.52CX Basic pKa: ┄CX LogP: 3.14CX LogD: 2.89Aromatic Rings: 1Heavy Atoms: 14QED Weighted: 0.84Np Likeness Score: 1.09
References 1. Yoo HD, Ketchum SO, France D, Bair K, Gerwick WH.. (2002) Vidalenolone, a novel phenolic metabolite from the tropical red alga Vidalia sp., 65 (1): [PMID:11809064 ] [10.1021/np010319c ] 2. Shoeib NA, Bibby MC, Blunden G, Linley PA, Swaine DJ, Wheelhouse RT, Wright CW.. (2004) In-vitro cytotoxic activities of the major bromophenols of the red alga Polysiphonia lanosa and some novel synthetic isomers., 67 (9): [PMID:15387639 ] [10.1021/np0305268 ]