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Macluraxanthone

PubChem CID: 5281646

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Compound Synonyms Macluraxanthone, 5848-14-6, NSC107228, 3-Hydroxyblancoxanthone, 5,9,10-trihydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one, Spectrum_000523, SpecPlus_000294, NSC 107228, CHEBI:6623, DTXSID40207172, 12-(1,1-dimethylallyl)-5,9,10-trihydroxy-2,2-dimethyl-pyrano[3,2-b]xanthen-6-one, 2H,6H-Pyrano(3,2-b)xanthen-6-one, 12-(1,1-dimethyl-2-propenyl)-5,9,10-trihydroxy-2,2-dimethyl-, 12-(1,1-dimethylallyl)-5,9,10-trihydroxy-2,2-dimethyl-pyrano(3,2-b)xanthen-6-one, 5,9,10-trihydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)pyrano(3,2-b)xanthen-6-one, 12-(1,1-Dimethyl-2-propenyl)-5,9,10-trihydroxy-2,2-dimethyl-2H,6H-pyrano(3,2-b)xanthen-6-one, 12-(1,1-Dimethyl-2-propenyl)-5,9,10-trihydroxy-2,2-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-one, MACLUROXANTHONE, Spectrum2_000431, Spectrum3_000165, Spectrum4_001486, Spectrum5_000191, BSPBio_001629, KBioGR_002091, KBioSS_001003, DivK1c_006390, SPBio_000442, CHEMBL478960, SCHEMBL2546452, KBio1_001334, KBio2_001003, KBio2_003571, KBio2_006139, KBio3_001129, DTXCID40129663, GLXC-25150, BDBM50378020, CCG-38685, AKOS027326817, NSC-107228, NCGC00160168-01, NCGC00160168-02, 12-(1,1-Dimethylprop-2-en-1-yl)-5,9,10-trihydroxy-2,2-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-one, XM161793, NCGC00160168-01!MACLUROXANTHONE, BRD-K08362773-001-02-2, Q27107277, 12-(1,1-Dimethyl-2-propenyl)-5,9,10-trihydroxy-2,2-dimethyl-2H,6H- pyrano[3,2-b]xanthen-6-one, NSC 107228, 3-Hydroxyblancoxanthone, 12-(1,1-Dimethyl-2-propen-1-yl)-5,9,10-trihydroxy-2,2-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 96.2
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1C2CCCCC2CC2CC3CCCCC3CC21
Np Classifier Class Plant xanthones
Deep Smiles C=CCccOCC)C)C=Cc6ccc%10occO)cO)ccc6c%10=O)))))))))))O)))))))))C)C
Heavy Atom Count 29.0
Classyfire Class Benzopyrans
Scaffold Graph Node Level OC1C2CCCCC2OC2CC3OCCCC3CC21
Classyfire Subclass 1-benzopyrans
Isotope Atom Count 0.0
Molecular Complexity 712.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P10481, B2RXH2, Q16637, P10636, P25779, P51450, P97697, Q03164, n.a., Q2KIM0, C0HJB3
Iupac Name 5,9,10-trihydroxy-2,2-dimethyl-12-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Target Id NPT48, NPT93, NPT51
Xlogp 5.3
Gsk 4 400 Rule False
Molecular Formula C23H22O6
Scaffold Graph Node Bond Level O=c1c2ccccc2oc2cc3c(cc12)C=CCO3
Prediction Swissadme 0.0
Inchi Key XRVLGJCHUWXTDX-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.2608695652173913
Logs -3.227
Rotatable Bond Count 2.0
Logd 3.199
Synonyms macluraxanthone
Esol Class Moderately soluble
Functional Groups C=CC, c=O, cC=CC, cO, cOC, coc
Compound Name Macluraxanthone
Prediction Hob Swissadme 0.0
Exact Mass 394.142
Formal Charge 0.0
Monoisotopic Mass 394.142
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 394.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -6.202463979310346
Inchi InChI=1S/C23H22O6/c1-6-22(2,3)15-19-12(9-10-23(4,5)29-19)17(26)14-16(25)11-7-8-13(24)18(27)20(11)28-21(14)15/h6-10,24,26-27H,1H2,2-5H3
Smiles CC1(C=CC2=C(C3=C(C(=C2O1)C(C)(C)C=C)OC4=C(C3=O)C=CC(=C4O)O)O)C
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Xanthones

  • 1. Outgoing r'ship FOUND_IN to/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aster Bellidiastrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Calophyllum Inophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cratoxylum Cochinchinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Cudrania Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Eucalyptus Camaldulensis (Plant) Rel Props:Source_db:npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Garcinia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Garcinia Spicata (Plant) Rel Props:Reference:ISBN:9788185042114
  • 12. Outgoing r'ship FOUND_IN to/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Ilex Cornuta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Maclura Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Maclura Pomifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Persicaria Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Rosa Roxburghii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Tithonia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 23. Outgoing r'ship FOUND_IN to/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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