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Decursin

PubChem CID: 442126

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Compound Synonyms Decursin, 5928-25-6, (+)-Decursin, (S)-(+)-Decursin, UNII-E95RTO3YQR, E95RTO3YQR, C19H20O5, CHEBI:4353, CHEMBL481658, [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-methylbut-2-enoate, (S)-7,8-Dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo(1,2-b:5,4-b')dipyran-7-yl 3-methyl-2-butenoate, 2-Butenoic acid, 3-methyl-, 7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo(1,2-b:5,4-b')dipyran-7-yl ester, (S)-, (S)-2,2-dimethyl-8-oxo-2,3,4,8-tetrahydropyrano[3,2-g]chromen-3-yl 3-methylbut-2-enoate, (S)-8,8-Dimethyl-2-oxo-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-7-yl 3-methylbut-2-enoate, 2-butenoic acid, 3-methyl-, (7S)-7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-pyrano(3,2-G)-1-benzopyran-7-yl ester, 3-methyl-2-butenoic acid, (7S)-7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-pyrano[3,2-g]-1-benzopyran-7-yl ester, CROTONIC ACID, 3-METHYL-, ESTER WITH 7,8-DIHYDRO-7-HYDROXY-8,8-DIMETHYL-2H,6H-BENZO(1,2-B:5,4-B')DIPYRAN-2-ONE, (+)-, AC1L9CAH, Decursonol angelate, MFCD00272154, Decursin ((+)-Decursin), Decursin - Bio-X trade mark, Ambap5928-25-6, SCHEMBL14511556, DTXSID90974706, GLXC-03627, HMS3887A11, BCP10293, BDBM50361396, s9264, ZB1887, AKOS025149080, CCG-267790, FD65599, AC-35119, AS-79221, BD300068, HY-18981, 1ST164209, CS-0014824, NS00120839, C09258, Q27106347, 2-Butenoic acid, 3-methyl-, (7S)-7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo[1,2-b:5,4-b']dipyran-7-yl ester, 8,8-Dimethyl-2-oxo-7,8-dihydro-2H,6H-benzo[1,2-b:5,4-b']dipyran-7-yl 3-methylbut-2-enoate
Topological Polar Surface Area 61.8
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 24.0
Isotope Atom Count 0.0
Molecular Complexity 585.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id P22303, P56817, P21397
Iupac Name [(3S)-2,2-dimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] 3-methylbut-2-enoate
Prediction Hob 1.0
Target Id NPT204, NPT261
Xlogp 3.9
Molecular Formula C19H20O5
Prediction Swissadme 1.0
Inchi Key CUKSFECWKQBVED-INIZCTEOSA-N
Fcsp3 0.3684210526315789
Logs -3.766
Rotatable Bond Count 3.0
Logd 3.308
Compound Name Decursin
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 0.0
Esol -3.3973901333333343
Inchi InChI=1S/C19H20O5/c1-11(2)7-18(21)23-16-9-13-8-12-5-6-17(20)22-14(12)10-15(13)24-19(16,3)4/h5-8,10,16H,9H2,1-4H3/t16-/m0/s1
Smiles CC(=CC(=O)O[C@H]1CC2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)C
Nring 3.0
Defined Bond Stereocenter Count 0.0