(2S)-5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one

PubChem CID: 14187086

Connections displayed (default: 10).

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Compound Synonyms	(2S)-5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	76.0
Hydrogen Bond Donor Count	2.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CC(C2CCCCC2)CC2C1CCC1CCCCC12
Np Classifier Class	Flavanones
Deep Smiles	Occcccc6))[C@@H]CC=O)ccO6)cC=CCOc6cc%10O)))))C)C
Heavy Atom Count	25.0
Classyfire Class	Flavonoids
Scaffold Graph Node Level	OC1CC(C2CCCCC2)OC2C1CCC1OCCCC12
Classyfire Subclass	Pyranoflavonoids
Isotope Atom Count	0.0
Molecular Complexity	548.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	1.0
Iupac Name	(2S)-5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Phenylpropanoids and polyketides
Xlogp	3.7
Gsk 4 400 Rule	True
Molecular Formula	C20H18O5
Scaffold Graph Node Bond Level	O=C1CC(c2ccccc2)Oc2c1ccc1c2C=CCO1
Prediction Swissadme	0.0
Inchi Key	JTJIFFUHXHGAOQ-INIZCTEOSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.25
Logs	-3.816
Rotatable Bond Count	1.0
Logd	3.907
Synonyms	citflavanone
Esol Class	Moderately soluble
Functional Groups	cC(C)=O, cC=CC, cO, cOC
Compound Name	(2S)-5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one
Prediction Hob Swissadme	0.0
Exact Mass	338.115
Formal Charge	0.0
Monoisotopic Mass	338.115
Hydrogen Bond Acceptor Count	5.0
Molecular Weight	338.4
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	1.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-4.6210258
Inchi	InChI=1S/C20H18O5/c1-20(2)8-7-13-17(25-20)10-15(23)18-14(22)9-16(24-19(13)18)11-3-5-12(21)6-4-11/h3-8,10,16,21,23H,9H2,1-2H3/t16-/m0/s1
Smiles	CC1(C=CC2=C(O1)C=C(C3=C2O[C@@H](CC3=O)C4=CC=C(C=C4)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	Flavonoids

1. Outgoing r'ship FOUND_IN to/from Anagallis Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
2. Outgoing r'ship FOUND_IN to/from Anagallis Monelli (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Buglossoides Arvensis (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Calendula Arvensis (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Citrus Medica (Plant) Rel Props:Reference:ISBN:9788172360818
6. Outgoing r'ship FOUND_IN to/from Convolvulus Arvensis (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Filago Arvensis (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Goniothalamus Arvensis (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Ligustrum Perrottetii (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Lindernia Anagallis (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Mentha Arvensis (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Nigella Arvensis (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Polygala Arvensis (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Radula Perrottetii (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Ranunculus Arvensis (Plant) Rel Props:Reference:
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20. Outgoing r'ship FOUND_IN to/from Uncaria Acida (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Uncaria Africana (Plant) Rel Props:Reference:
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23. Outgoing r'ship FOUND_IN to/from Uncaria Borneensis (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Uncaria Callophylla (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Uncaria Canescens (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Uncaria Cordata (Plant) Rel Props:Reference:
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28. Outgoing r'ship FOUND_IN to/from Uncaria Elliptica (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Uncaria Gambier (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Uncaria Gambir (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Uncaria Guianensis (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Uncaria Hirsuta (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Uncaria Homomalla (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Uncaria Kawakamii (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Uncaria Laevigata (Plant) Rel Props:Reference:
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37. Outgoing r'ship FOUND_IN to/from Uncaria Lanosa (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Uncaria Longiflora (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Uncaria Macrophylla (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Uncaria Nervosa (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Uncaria Orientalis (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Uncaria Perrottetii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
43. Outgoing r'ship FOUND_IN to/from Uncaria Quadrangularis (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Uncaria Rhynchophylla (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Uncaria Scandens (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Uncaria Sessilifructus (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Uncaria Sinensis (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Uncaria Sterrophylla (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Uncaria Tomentosa (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Uncaria Veluntina (Plant) Rel Props:Reference:
51. Outgoing r'ship FOUND_IN to/from Veronica Anagallis (Plant) Rel Props:Reference:
52. Outgoing r'ship FOUND_IN to/from Veronica Arvensis (Plant) Rel Props:Reference:

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(2S)-5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one

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Phytochemical Properties

Associated Connections 52

Plant Connections 52