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Decursinol angelate

PubChem CID: 776123

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Compound Synonyms Decursinol angelate, 130848-06-5, Acutilobin, LXU5241LCL, UNII-LXU5241LCL, [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, (7S)-7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo(1,2-b:5,4-b')dipyran-7-yl ester, (2Z)-, 2-Butenoic acid, 2-methyl-, 7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo(1,2-b:5,4-b')dipyran-7-yl ester, (S-(Z))-, (S)-8,8-dimethyl-2-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-7-yl (Z)-2-methylbut-2-enoate, Decursinolangelate, Decursinol angelate (Standard), (S)-(+)-Decursinol Angelate, CHEMBL1631594, SCHEMBL14310264, HY-N4322R, AGABNGOXUSXQDD-XKGFZTIGSA-N, DTXSID401315533, FFA84806, HY-N4322, s3819, AKOS037514990, CCG-267791, Decursinol angelate - Bio-X trade mark, AC-35167, BD300081, DA-52394, MS-24919, CS-0032746, NS00116248, E80810
Topological Polar Surface Area 61.8
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 589.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
Prediction Hob 1.0
Xlogp 3.7
Molecular Formula C19H20O5
Prediction Swissadme 1.0
Inchi Key AGABNGOXUSXQDD-XKGFZTIGSA-N
Fcsp3 0.3684210526315789
Logs -3.702
Rotatable Bond Count 3.0
Logd 3.411
Compound Name Decursinol angelate
Prediction Hob Swissadme 1.0
Exact Mass 328.131
Formal Charge 0.0
Monoisotopic Mass 328.131
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 328.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 1.0
Esol -3.2398901333333336
Inchi InChI=1S/C19H20O5/c1-5-11(2)18(21)23-16-9-13-8-12-6-7-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/b11-5-/t16-/m0/s1
Smiles C/C=C(/C)\C(=O)O[C@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C
Nring 3.0
Defined Bond Stereocenter Count 1.0