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Maclurin

PubChem CID: 68213

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Compound Synonyms Maclurin, 519-34-6, Laguncurin, Macurin, Moritannic acid, Kino-yellow, 2,3',4,4',6-Pentahydroxybenzophenone, Morintannic acid, Maklurin, Patent Fustin, (3,4-Dihydroxyphenyl)(2,4,6-trihydroxyphenyl)methanone, (3,4-dihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone, Moringerbic acid, UNII-27KFF3PMTU, 27KFF3PMTU, C.I. 75240, Methanone, (3,4-dihydroxyphenyl)(2,4,6-trihydroxyphenyl)-, C.I. Natural Yellow 11 (VAN), MACLURIN [MI], EINECS 208-268-2, NSC 83240, NSC-83240, CHEBI:6624, DTXSID8060163, 2,3',4,4', 6-Pentahydroxybenzophenone, 2,3',4,4',6-Pentahydroxy-Benzophenone, Benzophenone, 2,3',4,4',6-pentahydroxy-, Moritannic acid, NSC 83240, Patent Fustin, 2-[(3,4-dihydroxyphenyl)carbonyl]benzene-1,3,5-triol, (3,4-dihydroxyphenyl)(2,4,6-trihydroxyphenyl)-Methanone, (3,4-Dihydroxyphenyl)(2,4,6-trihydroxyphenyl)methanone, 9CI, 2-((3,4-dihydroxyphenyl)carbonyl)benzene-1,3,5-triol, 2-(3,4-dihydroxybenzoyl)benzene-1,3,5-triol, SCHEMBL758337, CHEMBL506731, DTXCID7041097, XNWPXDGRBWJIES-UHFFFAOYSA-N, BP_29, (3,4,6-trihydroxyphenyl)methanone, HY-N3347, NSC83240, 2,4,4',6-Pentahydroxybenzophenone, EINECS 287-897-4, AKOS032948339, FP66805, FS-9959, Benzophenone,3',4,4',6-pentahydroxy-, DB-052049, CS-0023954, NS00019379, C09951, G76850, 2,3',4,4',6-Pentahydroxybenzophenone - 85%, Benzophenone, 2,3',4,4',6-pentahydroxy-(8CI), Benzophenone, 2,3',4,4',6-pentahydroxy- (8CI), Q27107278, Methanone,4-dihydroxyphenyl)(2,4,6-trihydroxyphenyl)-, 85595-40-0
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 118.0
Hydrogen Bond Donor Count 5.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(C1CCCCC1)C1CCCCC1
Np Classifier Class Acyl phloroglucinols
Deep Smiles OcccO)ccc6)O))C=O)cccccc6)O))O
Heavy Atom Count 19.0
Classyfire Class Benzene and substituted derivatives
Scaffold Graph Node Level OC(C1CCCCC1)C1CCCCC1
Classyfire Subclass Benzophenones
Isotope Atom Count 0.0
Molecular Complexity 321.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (3,4-dihydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone
Prediction Hob 0.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 2.0
Superclass Benzenoids
Subclass Benzophenones
Gsk 4 400 Rule True
Molecular Formula C13H10O6
Scaffold Graph Node Bond Level O=C(c1ccccc1)c1ccccc1
Prediction Swissadme 0.0
Inchi Key XNWPXDGRBWJIES-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.0
Logs -3.111
Rotatable Bond Count 2.0
State Solid
Logd 1.7
Synonyms Macurin, (3,4-Dihydroxyphenyl)(2,4,6-trihydroxyphenyl)-methanone, (3,4-Dihydroxyphenyl)(2,4,6-trihydroxyphenyl)methanone, (3,4-Dihydroxyphenyl)(2,4,6-trihydroxyphenyl)methanone, 9ci, 2,3',4,4', 6-Pentahydroxybenzophenone, 2,3',4,4',6-Pentahydroxy-benzophenone, Benzophenone, 2,3',4,4',6-pentahydroxy- (8ci), Fustic extract, Kino-yellow, Laguncurin, Maklurin, Moringerbic acid, Morintannic acid, Moritannic acid, Patent fustin, Maclura pomifera lectin, 2,3,4,4,6-pentahydroxybenzophenone, maclurin
Esol Class Soluble
Functional Groups cC(c)=O, cO
Compound Name Maclurin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 262.048
Formal Charge 0.0
Monoisotopic Mass 262.048
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 262.21
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -3.0863138210526313
Inchi InChI=1S/C13H10O6/c14-7-4-10(17)12(11(18)5-7)13(19)6-1-2-8(15)9(16)3-6/h1-5,14-18H
Smiles C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2O)O)O)O)O
Nring 2.0
Np Classifier Biosynthetic Pathway Polyketides
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Benzophenones
Np Classifier Superclass Phloroglucinols

  • 1. Outgoing r'ship FOUND_IN to/from Aster Bellidiastrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Eucalyptus Camaldulensis (Plant) Rel Props:Source_db:npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Garcinia Morella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Garcinia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Garcinia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Garcinia Xanthochymus (Plant) Rel Props:Reference:ISBN:9788172363178
  • 9. Outgoing r'ship FOUND_IN to/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Laguncularia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Maclura Pomifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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