4-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxy-5-(2-methylpropanoyl)phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one

PubChem CID: 101708792

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Compound Synonyms	CHEMBL4285475
Ghose Rule	False
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	152.0
Hydrogen Bond Donor Count	5.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CCC(CC2CCCCC2)CC1
Np Classifier Class	Dimeric phloroglucinols
Deep Smiles	C/C=CCccO)cCC=CO)CC=O)C=C6O))C=O)CC)C)))))C)C)))))ccc6O))C=O)CC)C))))O)))))))/CCC=CC)C
Heavy Atom Count	41.0
Classyfire Class	Organooxygen compounds
Scaffold Graph Node Level	OC1CCC(CC2CCCCC2)CC1
Classyfire Subclass	Carbonyl compounds
Isotope Atom Count	0.0
Molecular Complexity	1150.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	4-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxy-5-(2-methylpropanoyl)phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Organic oxygen compounds
Xlogp	7.6
Gsk 4 400 Rule	False
Molecular Formula	C33H44O8
Scaffold Graph Node Bond Level	O=C1C=CC(Cc2ccccc2)=CC1
Prediction Swissadme	0.0
Inchi Key	CGZLREDAQUWTBU-CPNJWEJPSA-N
Silicos It Class	Poorly soluble
Fcsp3	0.4848484848484848
Logs	-2.653
Rotatable Bond Count	11.0
Logd	1.245
Synonyms	sarothralen a
Esol Class	Poorly soluble
Functional Groups	C/C=C(/C)C, CC(=O)C1=C(O)C(C)=C(O)CC1=O, CC=C(C)C, cC(C)=O, cO
Compound Name	4-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxy-5-(2-methylpropanoyl)phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
Prediction Hob Swissadme	0.0
Exact Mass	568.304
Formal Charge	0.0
Monoisotopic Mass	568.304
Hydrogen Bond Acceptor Count	8.0
Molecular Weight	568.7
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	0.0
Total Bond Stereocenter Count	1.0
Lipinski Rule Of 5	False
Esol	-7.561476082926832
Inchi	InChI=1S/C33H44O8/c1-16(2)11-10-12-19(7)13-14-20-27(36)21(29(38)23(28(20)37)25(34)17(3)4)15-22-30(39)24(26(35)18(5)6)32(41)33(8,9)31(22)40/h11,13,17-18,36-40H,10,12,14-15H2,1-9H3/b19-13+
Smiles	CC(C)C(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C(C)C)(C)C)O)O)C/C=C(\C)/CCC=C(C)C)O
Nring	2.0
Np Classifier Biosynthetic Pathway	Polyketides
Defined Bond Stereocenter Count	1.0
Egan Rule	False
Np Classifier Superclass	Phloroglucinols

1. Outgoing r'ship FOUND_IN to/from Aconitum Japonicum (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Cercidiphyllum Japonicum (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Chrysosplenium Japonicum (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Cinnamomum Japonicum (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Cirsium Japonicum (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Clerodendrum Japonicum (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Conocephalum Japonicum (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Crinum Asiaticum (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Eupatorium Japonicum (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Farfugium Japonicum (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Geum Japonicum (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Hypecoum Japonicum (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Hypericum Ancherii (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Hypericum Androsaemum (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Hypericum Annulatum (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Hypericum Ascyron (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Hypericum Aucheri (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Hypericum Balearicum (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Hypericum Calycinum (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Hypericum Caprifoliatum (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Hypericum Carinatum (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Hypericum Chinense (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Hypericum Choisianum (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Hypericum Degenii (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Hypericum Drummondii (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Hypericum Elodeoides (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Hypericum Erectum (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Hypericum Faberi (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Hypericum Foliosum (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Hypericum Geminiflorum (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Hypericum Henryi (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Hypericum Hirsutum (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Hypericum Hookerianum (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Hypericum Humifusum (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
36. Outgoing r'ship FOUND_IN to/from Hypericum Jovis (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Hypericum Laricifolium (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Hypericum Monanthemum (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Hypericum Monogynum (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Hypericum Mysorense (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Hypericum Mysurense (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Hypericum Oblongifolium (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Hypericum Olympicum (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Hypericum Papuanum (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Hypericum Patulum (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Hypericum Perforatum (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Hypericum Polyanthemum (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Hypericum Prolificum (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Hypericum Reflexum (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Hypericum Reptans (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Hypericum Revolutum (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Hypericum Sampsonii (Plant) Rel Props:Reference:
53. Outgoing r'ship FOUND_IN to/from Hypericum Scabrum (Plant) Rel Props:Reference:
54. Outgoing r'ship FOUND_IN to/from Hypericum Sikokumontanum (Plant) Rel Props:Reference:
55. Outgoing r'ship FOUND_IN to/from Hypericum Styphelioides (Plant) Rel Props:Reference:
56. Outgoing r'ship FOUND_IN to/from Hypericum Triquetrifolium (Plant) Rel Props:Reference:
57. Outgoing r'ship FOUND_IN to/from Hypericum Uralum (Plant) Rel Props:Reference:
58. Outgoing r'ship FOUND_IN to/from Ligustrum Japonicum (Plant) Rel Props:Reference:
59. Outgoing r'ship FOUND_IN to/from Lycopodium Japonicum (Plant) Rel Props:Reference:
60. Outgoing r'ship FOUND_IN to/from Lygodium Japonicum (Plant) Rel Props:Reference:
61. Outgoing r'ship FOUND_IN to/from Nuphar Japonicum (Plant) Rel Props:Reference:
62. Outgoing r'ship FOUND_IN to/from Onychium Japonicum (Plant) Rel Props:Reference:
63. Outgoing r'ship FOUND_IN to/from Peucedanum Japonicum (Plant) Rel Props:Reference:
64. Outgoing r'ship FOUND_IN to/from Phellodendron Japonicum (Plant) Rel Props:Reference:
65. Outgoing r'ship FOUND_IN to/from Phtheirospermum Japonicum (Plant) Rel Props:Reference:
66. Outgoing r'ship FOUND_IN to/from Rhododendron Japonicum (Plant) Rel Props:Reference:
67. Outgoing r'ship FOUND_IN to/from Styphnolobium Japonicum (Plant) Rel Props:Reference:
68. Outgoing r'ship FOUND_IN to/from Tripterospermum Japonicum (Plant) Rel Props:Reference:

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4-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trihydroxy-5-(2-methylpropanoyl)phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one

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Phytochemical Properties

Associated Connections 68

Plant Connections 68