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Daurichromenic Acid

PubChem CID: 6475854

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Compound Synonyms Daurichromenic acid, 82003-90-5, (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid, (S,E)-2-(4,8-Dimethylnona-3,7-dien-1-yl)-5-hydroxy-2,7-dimethyl-2H-chromene-6-carboxylic acid, (2S)-2-((3E)-4,8-dimethylnona-3,7-dienyl)-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid, (+)-Daurichromenic acid, Dauichromenic acid, (+)-Daurichromenic acid, CHEMBL1171643, HY-N3692, BDBM50537945, AKOS040761576, FS-9068, DA-72571, CS-0024072, (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethyl-chromene-6-carboxylic acid, (S)-2-((E)-4,8-Dimethyl-nona-3,7-dienyl)-5-hydroxy-2,7-dimethyl-2H-1-benzopyran-6-carboxylic acid
Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 27.0
Isotope Atom Count 0.0
Molecular Complexity 614.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id P05067
Iupac Name (2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid
Prediction Hob 1.0
Target Id NPT78
Xlogp 6.7
Molecular Formula C23H30O4
Prediction Swissadme 0.0
Inchi Key UYLFTJMQPWWDCW-MVLVPLOLSA-N
Fcsp3 0.4347826086956521
Logs -3.322
Rotatable Bond Count 7.0
Logd 4.808
Compound Name Daurichromenic Acid
Prediction Hob Swissadme 0.0
Exact Mass 370.214
Formal Charge 0.0
Monoisotopic Mass 370.214
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 370.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 1.0
Esol -6.085676244444445
Inchi InChI=1S/C23H30O4/c1-15(2)8-6-9-16(3)10-7-12-23(5)13-11-18-19(27-23)14-17(4)20(21(18)24)22(25)26/h8,10-11,13-14,24H,6-7,9,12H2,1-5H3,(H,25,26)/b16-10+/t23-/m0/s1
Smiles CC1=CC2=C(C=C[C@](O2)(C)CC/C=C(\C)/CCC=C(C)C)C(=C1C(=O)O)O
Nring 2.0
Defined Bond Stereocenter Count 1.0