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Physodic acid

PubChem CID: 65751

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Compound Synonyms Physodic acid, Physodalin, 84-24-2, NSC-685589, 3,9-dihydroxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid, X901BNT6BF, CHEMBL171637, NSC5916, NSC-5916, NSC685589, 3,8-Dihydroxy-11-oxo-1-(2-oxo-heptyl)-6-pentyl-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid, 3,8-Dihydroxy-11-oxo-1-(2-oxoheptyl)-6-pentyl-11H-dibenzo[b,E][1,4]dioxepine-7-carboxylic acid, SMR000386934, CCRIS 5524, NSC 5916, UNII-X901BNT6BF, Physodic acid, 5, 11H-Dibenzo(b,e)(1,4)dioxepin-7-carboxylic acid, 3,8-dihydroxy-11-oxo-1-(2-oxoheptyl)-6-pentyl-, 11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 3,8-dihydroxy-11-oxo-1-(2-oxoheptyl)-6-pentyl-, PHYSODIC ACID [MI], cid_65751, MLS001049102, MLS003901469, REGID_for_CID_65751, SCHEMBL10383128, DTXSID40232883, CHEBI:144191, KVTYWHGIZSCFLG-UHFFFAOYSA-N, HMS2271M06, BDBM50056904, STL564806, AKOS030492944, NCGC00246211-01, NS00134209, Q27293701, 11H-Dibenzo[b,4]dioxepin-7-carboxylic acid, 3,8-dihydroxy-11-oxo-1-(2-oxoheptyl)-6-pentyl-, 3,8-DIHYDROXY-11-OXO-1-(2-OXOHEPTYL)-6-PENTYL-11H-DIBENZO(B,E)(1,4)DIOXEPIN-7-CARBOXYLIC ACID, 3,8-Dihydroxy-11-oxo-1-(2-oxoheptyl)-6-pentyl-11H-dibenzo[b,E][1,4]dioxepine-7-carboxylic acid #, 3,9-dihydroxy-6-oxo-7-(2-oxoheptyl)-1-pentyl-benzo[b][1,4]benzodioxepine-2-carboxylic acid, 4,4',6'-TRIHYDROXY-6-(2-OXOHEPTYL)-2'-PENTYL-2,3'-OXYDIBENZOIC ACID-.EPSILON.-LACTONE
Topological Polar Surface Area 130.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 709.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q7ZJM1, P46063, B2RXH2, P10636, Q962Y6, O97447, P10520, P10253, P54132, P06746, O75164, Q6QLK5, Q9UIF8, P11473, P9WMR3, P9WHJ3, P39748, Q9UNA4, Q9Y253, Q9UBT6, P84022, O75496, Q99700, P43220, Q14191, Q9NUW8, O94782, Q8WZA2, P53350, O95398, O14684, P23219, Q96Q89, n.a., Q02224, Q9HAQ2, O95239, Q02241, O15066
Iupac Name 3,9-dihydroxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
Prediction Hob 0.0
Target Id NPT47, NPT48, NPT51, NPT60, NPT58, NPT59, NPT956
Xlogp 6.3
Molecular Formula C26H30O8
Prediction Swissadme 0.0
Inchi Key KVTYWHGIZSCFLG-UHFFFAOYSA-N
Fcsp3 0.4230769230769231
Logs -3.527
Rotatable Bond Count 11.0
Logd 3.521
Compound Name Physodic acid
Prediction Hob Swissadme 0.0
Exact Mass 470.194
Formal Charge 0.0
Monoisotopic Mass 470.194
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 470.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -6.236188070588237
Inchi InChI=1S/C26H30O8/c1-3-5-7-9-16(27)11-15-12-17(28)13-20-22(15)26(32)34-21-14-19(29)23(25(30)31)18(24(21)33-20)10-8-6-4-2/h12-14,28-29H,3-11H2,1-2H3,(H,30,31)
Smiles CCCCCC1=C(C(=CC2=C1OC3=CC(=CC(=C3C(=O)O2)CC(=O)CCCCC)O)O)C(=O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0