Buellin

PubChem CID: 44614015

Connections displayed (default: 10).

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Compound Synonyms	buellin, CHEMBL1079644, CHEBI:144206, methyl 3-chloro-6-(3,5-dichloro-2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-2-methylbenzoate, Methyl 3-chloro-6-(3,5-dichloro-2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-2-methylbenzoic acid
Topological Polar Surface Area	74.2
Hydrogen Bond Donor Count	1.0
Heavy Atom Count	27.0
Isotope Atom Count	0.0
Molecular Complexity	509.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	methyl 3-chloro-6-(3,5-dichloro-2-hydroxy-4-methoxy-6-methylphenoxy)-4-methoxy-2-methylbenzoate
Prediction Hob	1.0
Xlogp	5.5
Molecular Formula	C18H17Cl3O6
Prediction Swissadme	0.0
Inchi Key	OYHGZQVOFWBBGE-UHFFFAOYSA-N
Fcsp3	0.2777777777777778
Logs	-6.286
Rotatable Bond Count	6.0
Logd	4.0
Compound Name	Buellin
Prediction Hob Swissadme	0.0
Exact Mass	434.009
Formal Charge	0.0
Monoisotopic Mass	434.009
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	435.7
Covalent Unit Count	1.0
Total Atom Stereocenter Count	0.0
Total Bond Stereocenter Count	0.0
Esol	-5.93914828888889
Inchi	InChI=1S/C18H17Cl3O6/c1-7-11(18(23)26-5)9(6-10(24-3)12(7)19)27-16-8(2)13(20)17(25-4)14(21)15(16)22/h6,22H,1-5H3
Smiles	CC1=C(C(=CC(=C1Cl)OC)OC2=C(C(=C(C(=C2O)Cl)OC)Cl)C)C(=O)OC
Nring	2.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Arum Italicum (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Codonopsis Canescens (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Cousinia Canescens (Plant) Rel Props:Reference:
4. Outgoing r'ship FOUND_IN to/from Culcitium Canescens (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Echium Italicum (Plant) Rel Props:Reference:
6. Outgoing r'ship FOUND_IN to/from Erysimum Canescens (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Haematoxylum Campechianum (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Helianthus Canescens (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Helichrysum Angustifolium (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Helichrysum Anomalum (Plant) Rel Props:Reference:
11. Outgoing r'ship FOUND_IN to/from Helichrysum Arenarium (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Helichrysum Asperum (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Helichrysum Auriceps (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Helichrysum Buddleioides (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Helichrysum Caespititium (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Helichrysum Candolleanum (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Helichrysum Cephaloideum (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Helichrysum Chionosphaerum (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Helichrysum Cymosum (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Helichrysum Davenportii (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Helichrysum Dendroideum (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Helichrysum Drakensbergense (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Helichrysum Fulvum (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Helichrysum Graveolens (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Helichrysum Italicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
26. Outgoing r'ship FOUND_IN to/from Helichrysum Lepidissimum (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Helichrysum Lindleyi (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Helichrysum Microphyllum (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Helichrysum Mixtum (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Helichrysum Nitens (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Helichrysum Nudifolium (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Helichrysum Odoratissimum (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Helichrysum Subulifolium (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Helichrysum Sutherlandii (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Helichrysum Tenuifolium (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Helichrysum Zeyheri (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Heracleum Canescens (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Hibiscus Canescens (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Larix Laricina (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Lithospermum Canescens (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Nelsonia Canescens (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Ocimum Campechianum (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Pterospermum Canescens (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Rauvolfia Canescens (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Sesamoides Canescens (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Spiraea Canescens (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Uncaria Canescens (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Viola Canescens (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Wikstroemia Canescens (Plant) Rel Props:Reference:

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Phytochemical Properties

Associated Connections 49

Plant Connections 49