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Dalspinosin

PubChem CID: 14185735

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Compound Synonyms Dalspinosin, Junipegenin B, 5,7-Dihydroxy-6,3',4'-trimethoxyisoflavone, 3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one, LMPK12050406, 7-O-beta-D-apiofuranosyl-(1-6)-beta-D-glucopyranoside
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 94.5
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C2CCCCC2CCC1C1CCCCC1
Np Classifier Class Isoflavones
Deep Smiles COcccccc6OC)))))ccoccc6=O))cO)ccc6)O))OC
Heavy Atom Count 25.0
Classyfire Class Isoflavonoids
Scaffold Graph Node Level OC1C(C2CCCCC2)COC2CCCCC21
Classyfire Subclass O-methylated isoflavonoids
Isotope Atom Count 0.0
Molecular Complexity 520.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one
Nih Violation False
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 2.9
Is Pains False
Gsk 4 400 Rule True
Molecular Formula C18H16O7
Scaffold Graph Node Bond Level O=c1c(-c2ccccc2)coc2ccccc12
Prediction Swissadme 0.0
Inchi Key MZERYTHMEZCPQG-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1666666666666666
Logs -4.538
Rotatable Bond Count 4.0
Logd 2.535
Synonyms dalspinosin, junipegenin b
Esol Class Moderately soluble
Functional Groups c=O, cO, cOC, coc
Compound Name Dalspinosin
Prediction Hob Swissadme 0.0
Exact Mass 344.09
Formal Charge 0.0
Brenk Violation False
Monoisotopic Mass 344.09
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 344.3
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 -3.5388778000000007
Inchi InChI=1S/C18H16O7/c1-22-12-5-4-9(6-13(12)23-2)10-8-25-14-7-11(19)18(24-3)17(21)15(14)16(10)20/h4-8,19,21H,1-3H3
Smiles COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C(=C(C(=C3)O)OC)O)OC
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Isoflavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Amberboa Muricata (Plant) Rel Props:Reference:
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  • 5. Outgoing r'ship FOUND_IN to/from Aspidosperma Dasycarpon (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Aspidosperma Multiflorum (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Aspidosperma Nigricans (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Aspidosperma Olivaceum (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Aspidosperma Populifolium (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Aspidosperma Subincanum (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Banisteriopsis Muricata (Plant) Rel Props:Reference:
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  • 23. Outgoing r'ship FOUND_IN to/from Dalbergia Spinosa (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114
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  • 75. Outgoing r'ship FOUND_IN to/from Ficus Tomentosa (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Ficus Tsjahela (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Ficus Tsjakela (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Ficus Virens (Plant) Rel Props:Reference:
  • 79. Outgoing r'ship FOUND_IN to/from Fleischmannia Hymenophylla (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Ipomoea Muricata (Plant) Rel Props:Reference:
  • 81. Outgoing r'ship FOUND_IN to/from Iris Bungei (Plant) Rel Props:Reference:
  • 82. Outgoing r'ship FOUND_IN to/from Iris Cristata (Plant) Rel Props:Reference:
  • 83. Outgoing r'ship FOUND_IN to/from Iris Decora (Plant) Rel Props:Reference:
  • 84. Outgoing r'ship FOUND_IN to/from Iris Dichotoma (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Iris Domestica (Plant) Rel Props:Reference:
  • 86. Outgoing r'ship FOUND_IN to/from Iris Ensata (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Iris Florentina (Plant) Rel Props:Reference:
  • 88. Outgoing r'ship FOUND_IN to/from Iris Germanica (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Iris Halophila (Plant) Rel Props:Reference:
  • 90. Outgoing r'ship FOUND_IN to/from Iris Hoogiana (Plant) Rel Props:Reference:
  • 91. Outgoing r'ship FOUND_IN to/from Iris Hookeriana (Plant) Rel Props:Reference:
  • 92. Outgoing r'ship FOUND_IN to/from Iris Japonica (Plant) Rel Props:Reference:
  • 93. Outgoing r'ship FOUND_IN to/from Iris Kashmiriana (Plant) Rel Props:Reference:
  • 94. Outgoing r'ship FOUND_IN to/from Iris Kemaonensis (Plant) Rel Props:Reference:
  • 95. Outgoing r'ship FOUND_IN to/from Iris Lactea (Plant) Rel Props:Reference:
  • 96. Outgoing r'ship FOUND_IN to/from Iris Milesii (Plant) Rel Props:Reference:
  • 97. Outgoing r'ship FOUND_IN to/from Iris Nepalensis (Plant) Rel Props:Reference:
  • 98. Outgoing r'ship FOUND_IN to/from Iris Pallasii (Plant) Rel Props:Reference:
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  • 100. Outgoing r'ship FOUND_IN to/from Iris Potaninii (Plant) Rel Props:Reference:
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  • 102. Outgoing r'ship FOUND_IN to/from Iris Sanguinea (Plant) Rel Props:Reference:
  • 103. Outgoing r'ship FOUND_IN to/from Iris Sibirica (Plant) Rel Props:Reference:
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  • 105. Outgoing r'ship FOUND_IN to/from Iris Tectorum (Plant) Rel Props:Reference:
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  • 107. Outgoing r'ship FOUND_IN to/from Iris Unguicularis (Plant) Rel Props:Reference:
  • 108. Outgoing r'ship FOUND_IN to/from Iris Versicolor (Plant) Rel Props:Reference:
  • 109. Outgoing r'ship FOUND_IN to/from Juniperus Polycarpos (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042114
  • 110. Outgoing r'ship FOUND_IN to/from Lantana Aculeata (Plant) Rel Props:Reference:
  • 111. Outgoing r'ship FOUND_IN to/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 113. Outgoing r'ship FOUND_IN to/from Lantana Montevidensis (Plant) Rel Props:Reference:
  • 114. Outgoing r'ship FOUND_IN to/from Oxalis Triangularis (Plant) Rel Props:Reference:
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  • 116. Outgoing r'ship FOUND_IN to/from Sauromatum Giganteum (Plant) Rel Props:Reference:
  • 117. Outgoing r'ship FOUND_IN to/from Semecarpus Anacardium (Plant) Rel Props:Reference:
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  • 186. Outgoing r'ship FOUND_IN to/from Senecio Suaveolens (Plant) Rel Props:Reference:
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  • 188. Outgoing r'ship FOUND_IN to/from Senecio Taiwanensis (Plant) Rel Props:Reference:
  • 189. Outgoing r'ship FOUND_IN to/from Senecio Tenuifolius (Plant) Rel Props:Reference:
  • 190. Outgoing r'ship FOUND_IN to/from Senecio Tibeticus (Plant) Rel Props:Reference:
  • 191. Outgoing r'ship FOUND_IN to/from Senecio Toluccanus (Plant) Rel Props:Reference:
  • 192. Outgoing r'ship FOUND_IN to/from Senecio Tricephalus (Plant) Rel Props:Reference:
  • 193. Outgoing r'ship FOUND_IN to/from Senecio Variabilis (Plant) Rel Props:Reference:
  • 194. Outgoing r'ship FOUND_IN to/from Senecio Vellereus (Plant) Rel Props:Reference:
  • 195. Outgoing r'ship FOUND_IN to/from Senecio Viscosus (Plant) Rel Props:Reference:
  • 196. Outgoing r'ship FOUND_IN to/from Senecio Vulgaris (Plant) Rel Props:Reference:
  • 197. Outgoing r'ship FOUND_IN to/from Senecio Zoellneri (Plant) Rel Props:Reference:
  • 198. Outgoing r'ship FOUND_IN to/from Solanum Giganteum (Plant) Rel Props:Reference:
  • 199. Outgoing r'ship FOUND_IN to/from Urtica Triangularis (Plant) Rel Props:Reference:
  • 200. Outgoing r'ship FOUND_IN to/from Viburnum Lantana (Plant) Rel Props:Reference:
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