Gerberinol

PubChem CID: 54714260

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Compound Synonyms	Gerberinol, TDS3W7Z5QY, UNII-TDS3W7Z5QY, 84153-78-6, 3,3'-Methylenebis(4-hydroxy-5-methyl-2H-1-benzopyran-2-one), 2H-1-Benzopyran-2-one, 3,3'-methylenebis(4-hydroxy-5-methyl-, 5-Methyl-3-((5-methyl-4-oxidanyl-2-oxidanylidene-chromen-3-yl)methyl)-4-oxidanyl-chromen-2-one, 4-hydroxy-3-[(4-hydroxy-5-methyl-2-oxo-2H-chromen-3-yl)methyl]-5-methyl-2H-chromen-2-one, 3,3'-Methylenebis[4-hydroxy-5-methyl-2H-1-benzopyran-2-one], 4-hydroxy-3-((4-hydroxy-5-methyl-2-oxo-2H-chromen-3-yl)methyl)-5-methyl-2H-chromen-2-one, CHEBI:172592, DTXSID401188774, 3,3'-Methylenebis[4-hydroxy-5-methyl-2H-1-benzopyran-2-one], 9CI, 3,3a(2)-Methylenebis[4-hydroxy-5-methyl-2H-1-benzopyran-2-one], 4-HYDROXY-3-[(4-HYDROXY-5-METHYL-2-OXOCHROMEN-3-YL)METHYL]-5-METHYLCHROMEN-2-ONE
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	93.1
Hydrogen Bond Donor Count	2.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CC2CCCCC2CC1CC1CC2CCCCC2CC1C
Np Classifier Class	Simple coumarins
Deep Smiles	O=cocccccc6cc%10Ccc=O)occc6O))cC)ccc6)))))))))))O)))C
Heavy Atom Count	27.0
Classyfire Class	Coumarins and derivatives
Description	Constituent of Diospyros kaki (Japanese persimmon). Gerberinol is found in fruits.
Scaffold Graph Node Level	OC1OC2CCCCC2CC1CC1CC2CCCCC2OC1O
Classyfire Subclass	Hydroxycoumarins
Isotope Atom Count	0.0
Molecular Complexity	660.0
Database Name	cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Uniprot Id	P22309
Iupac Name	4-hydroxy-3-[(4-hydroxy-5-methyl-2-oxochromen-3-yl)methyl]-5-methylchromen-2-one
Prediction Hob	1.0
Class	Coumarins and derivatives
Veber Rule	True
Classyfire Superclass	Phenylpropanoids and polyketides
Xlogp	3.3
Superclass	Phenylpropanoids and polyketides
Subclass	Hydroxycoumarins
Gsk 4 400 Rule	True
Molecular Formula	C21H16O6
Scaffold Graph Node Bond Level	O=c1oc2ccccc2cc1Cc1cc2ccccc2oc1=O
Prediction Swissadme	0.0
Inchi Key	JUCUEMBIORWHSB-UHFFFAOYSA-N
Silicos It Class	Poorly soluble
Fcsp3	0.1428571428571428
Logs	-3.527
Rotatable Bond Count	2.0
State	Solid
Logd	2.615
Synonyms	3,3'-Methylenebis[4-hydroxy-5-methyl-2H-1-benzopyran-2-one], 9CI, Gerberinol, 3,3'-Methylenebis[4-hydroxy-5-methyl-2H-1-benzopyran-2-one], 9ci, gerberinol
Substituent Name	4-hydroxycoumarin, 1-benzopyran, Benzopyran, Nitrotoluene, Pyranone, Benzenoid, Pyran, Heteroaromatic compound, Vinylogous acid, Lactone, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound
Esol Class	Moderately soluble
Functional Groups	c=O, cO, coc
Compound Name	Gerberinol
Kingdom	Organic compounds
Prediction Hob Swissadme	0.0
Exact Mass	364.095
Formal Charge	0.0
Monoisotopic Mass	364.095
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	364.3
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	0.0
Total Bond Stereocenter Count	0.0
Molecular Framework	Aromatic heteropolycyclic compounds
Lipinski Rule Of 5	True
Esol	-4.008337548148149
Inchi	InChI=1S/C21H16O6/c1-10-5-3-7-14-16(10)18(22)12(20(24)26-14)9-13-19(23)17-11(2)6-4-8-15(17)27-21(13)25/h3-8,22-23H,9H2,1-2H3
Smiles	CC1=C2C(=CC=C1)OC(=O)C(=C2O)CC3=C(C4=C(C=CC=C4OC3=O)C)O
Nring	4.0
Np Classifier Biosynthetic Pathway	Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Taxonomy Direct Parent	4-hydroxycoumarins
Np Classifier Superclass	Coumarins

1. Outgoing r'ship FOUND_IN to/from Acalypha Paniculata (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Acmella Paniculata (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Aconitum Japonicum (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Acypha Paniculata (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Afraegle Paniculata (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Andrographis Paniculata (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Ardisia Paniculata (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Cassine Paniculata (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Cercidiphyllum Japonicum (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Chrysosplenium Japonicum (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Cinnamomum Japonicum (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Cirsium Japonicum (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Clerodendrum Japonicum (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Conocephalum Japonicum (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Coussarea Paniculata (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Crinum Asiaticum (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Crotalaria Paniculata (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Dalbergia Lanceolaria (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Dbergia Paniculata (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Diospyros Kaki (Plant) Rel Props:Reference:ISBN:9770972795006
21. Outgoing r'ship FOUND_IN to/from Diospyros Paniculata (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Erycibe Paniculata (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Eupatorium Japonicum (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Farfugium Japonicum (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Flemingia Paniculata (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Gerbera Gossypina (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138
27. Outgoing r'ship FOUND_IN to/from Gerbera Lanuginosa (Plant) Rel Props:Reference:ISBN:9788172362300
28. Outgoing r'ship FOUND_IN to/from Geum Japonicum (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Gymnacranthera Paniculata (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Hydrangea Paniculata (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Hypecoum Japonicum (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Hypericum Ancherii (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Hypericum Androsaemum (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Hypericum Annulatum (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Hypericum Ascyron (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Hypericum Aucheri (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Hypericum Balearicum (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Hypericum Calycinum (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Hypericum Caprifoliatum (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Hypericum Carinatum (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Hypericum Chinense (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Hypericum Choisianum (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Hypericum Degenii (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Hypericum Drummondii (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Hypericum Elodeoides (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Hypericum Erectum (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Hypericum Faberi (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Hypericum Foliosum (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Hypericum Geminiflorum (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Hypericum Henryi (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Hypericum Hirsutum (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Hypericum Hookerianum (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Hypericum Humifusum (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
55. Outgoing r'ship FOUND_IN to/from Hypericum Jovis (Plant) Rel Props:Reference:
56. Outgoing r'ship FOUND_IN to/from Hypericum Laricifolium (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Hypericum Monanthemum (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Hypericum Monogynum (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Hypericum Mysorense (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Hypericum Mysurense (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Hypericum Oblongifolium (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Hypericum Olympicum (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Hypericum Papuanum (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Hypericum Patulum (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Hypericum Perforatum (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Hypericum Polyanthemum (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Hypericum Prolificum (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Hypericum Reflexum (Plant) Rel Props:Reference:
69. Outgoing r'ship FOUND_IN to/from Hypericum Reptans (Plant) Rel Props:Reference:
70. Outgoing r'ship FOUND_IN to/from Hypericum Revolutum (Plant) Rel Props:Reference:
71. Outgoing r'ship FOUND_IN to/from Hypericum Sampsonii (Plant) Rel Props:Reference:
72. Outgoing r'ship FOUND_IN to/from Hypericum Scabrum (Plant) Rel Props:Reference:
73. Outgoing r'ship FOUND_IN to/from Hypericum Sikokumontanum (Plant) Rel Props:Reference:
74. Outgoing r'ship FOUND_IN to/from Hypericum Styphelioides (Plant) Rel Props:Reference:
75. Outgoing r'ship FOUND_IN to/from Hypericum Triquetrifolium (Plant) Rel Props:Reference:
76. Outgoing r'ship FOUND_IN to/from Hypericum Uralum (Plant) Rel Props:Reference:
77. Outgoing r'ship FOUND_IN to/from Inga Velutina (Plant) Rel Props:Reference:
78. Outgoing r'ship FOUND_IN to/from Ipomoea Paniculata (Plant) Rel Props:Reference:
79. Outgoing r'ship FOUND_IN to/from Jacquemontia Paniculata (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Justicia Paniculata (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Koelreuteria Paniculata (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
83. Outgoing r'ship FOUND_IN to/from Ligustrum Japonicum (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Lycopodium Japonicum (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Lygodium Japonicum (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Meconopsis Paniculata (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Microcos Paniculata (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Miliusa Velutina (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Murraya Paniculata (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Nuphar Japonicum (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Onosma Paniculata (Plant) Rel Props:Reference:
92. Outgoing r'ship FOUND_IN to/from Onychium Japonicum (Plant) Rel Props:Reference:
93. Outgoing r'ship FOUND_IN to/from Ostodes Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
94. Outgoing r'ship FOUND_IN to/from Oxyspora Paniculata (Plant) Rel Props:Reference:
95. Outgoing r'ship FOUND_IN to/from Peucedanum Japonicum (Plant) Rel Props:Reference:
96. Outgoing r'ship FOUND_IN to/from Phellodendron Japonicum (Plant) Rel Props:Reference:
97. Outgoing r'ship FOUND_IN to/from Phtheirospermum Japonicum (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Porana Paniculata (Plant) Rel Props:Reference:
99. Outgoing r'ship FOUND_IN to/from Rhododendron Japonicum (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Salsola Collina (Plant) Rel Props:Reference:
101. Outgoing r'ship FOUND_IN to/from Salsola Imbricata (Plant) Rel Props:Reference:
102. Outgoing r'ship FOUND_IN to/from Salsola Kali (Plant) Rel Props:Reference:
103. Outgoing r'ship FOUND_IN to/from Sasa Paniculata (Plant) Rel Props:Reference:
104. Outgoing r'ship FOUND_IN to/from Sophora Velutina (Plant) Rel Props:Reference:
105. Outgoing r'ship FOUND_IN to/from Spilanthes Paniculata (Plant) Rel Props:Reference:
106. Outgoing r'ship FOUND_IN to/from Stevia Paniculata (Plant) Rel Props:Reference:
107. Outgoing r'ship FOUND_IN to/from Styphnolobium Japonicum (Plant) Rel Props:Reference:
108. Outgoing r'ship FOUND_IN to/from Swertia Paniculata (Plant) Rel Props:Reference:
109. Outgoing r'ship FOUND_IN to/from Symplocos Paniculata (Plant) Rel Props:Reference:
110. Outgoing r'ship FOUND_IN to/from Terminalia Paniculata (Plant) Rel Props:Reference:
111. Outgoing r'ship FOUND_IN to/from Tripterospermum Japonicum (Plant) Rel Props:Reference:
112. Outgoing r'ship FOUND_IN to/from Vitex Paniculata (Plant) Rel Props:Reference:
113. Outgoing r'ship FOUND_IN to/from Wendlandia Paniculata (Plant) Rel Props:Reference:

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Gerberinol

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Phytochemical Properties

Associated Connections 113

Plant Connections 113