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Intybin

PubChem CID: 174863

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Compound Synonyms Intybin, 6466-74-6, SKG846KJ3G, [(3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate, Lactucopicrin (Intybin), UNII-SKG846KJ3G, Lactucopicrin3,3a,4,5,9a,9b-hexahydro-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methyleneazuleno(4,5-b)furan-2,7-dione p-hydroxyphenylacetate hydrate, DTXSID90983277, NS00094053, Q410052, [(3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl2-(4-hydroxyphenyl)acetate, Benzeneacetic acid, 4-hydroxy-, (2,3,3a,4,5,7,9a,9b-octahydro-4-hydroxy-6-methyl-3-methylene-2,7-dioxoazuleno[4,5-b]furan-9-yl)methyl ester, [3aR-(3aalpha,4alpha,9aalpha,9bbeta)]-
Topological Polar Surface Area 110.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 844.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name [(3aR,4S,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate
Prediction Hob 1.0
Xlogp 1.1
Molecular Formula C23H22O7
Prediction Swissadme 1.0
Inchi Key QCDLLIUTDGNCPO-AEMJNJESSA-N
Fcsp3 0.3478260869565217
Logs -4.205
Rotatable Bond Count 5.0
Logd 2.038
Compound Name Intybin
Prediction Hob Swissadme 1.0
Exact Mass 410.137
Formal Charge 0.0
Monoisotopic Mass 410.137
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 410.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -2.895616400000001
Inchi InChI=1S/C23H22O7/c1-11-7-16(25)20-12(2)23(28)30-22(20)21-14(9-17(26)19(11)21)10-29-18(27)8-13-3-5-15(24)6-4-13/h3-6,9,16,20-22,24-25H,2,7-8,10H2,1H3/t16-,20+,21-,22-/m0/s1
Smiles CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)COC(=O)CC4=CC=C(C=C4)O
Nring 4.0
Defined Bond Stereocenter Count 0.0