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3-Hydroxytanshinone

PubChem CID: 5318350

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Compound Synonyms 3-hydroxytanshinone, CHEMBL377478, (7S)-7-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione, (7S)-7-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho(1,2-g)(1)benzofuran-10,11-dione, BDBM50604712
Topological Polar Surface Area 67.5
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 539.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (7S)-7-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
Prediction Hob 1.0
Xlogp 3.0
Molecular Formula C19H18O4
Prediction Swissadme 0.0
Inchi Key PTDUBPDLRWKSBQ-ZDUSSCGKSA-N
Fcsp3 0.3684210526315789
Logs -5.269
Rotatable Bond Count 0.0
Logd 2.833
Compound Name 3-Hydroxytanshinone
Prediction Hob Swissadme 0.0
Exact Mass 310.121
Formal Charge 0.0
Monoisotopic Mass 310.121
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 310.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -4.001776843478261
Inchi InChI=1S/C19H18O4/c1-9-8-23-18-11-4-6-12-10(5-7-13(20)19(12,2)3)15(11)17(22)16(21)14(9)18/h4,6,8,13,20H,5,7H2,1-3H3/t13-/m0/s1
Smiles CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3CC[C@@H](C4(C)C)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

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