Thunberginol B

PubChem CID: 5473310

Connections displayed (default: 10).

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Compound Synonyms	Thunberginol B, 147666-81-7, thungerginol B, 3-(3,4-dihydroxyphenyl)-6,8-dihydroxyisochromen-1-one, MLS002473235, 3-(3,4-Dihydroxyphenyl)-6,8-dihydroxy-1H-2-benzopyran-1-one, DTXSID90163774, D2866L3MW5, NSC 725013, NSC-725013, SMR001397322, 1H-2-Benzopyran-1-one, 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-, CHEMBL70501, UNII-D2866L3MW5, DTXCID5086265, BDBM75772, cid_5473310, HMS2271F05, NSC725013, NCGC00247501-01, 3-(3,8-dihydroxyisocoumarin (Thunberginol B), 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-isocoumarin, Q7798879, 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-2-benzopyran-1-one, 3-[3,4-bis(oxidanyl)phenyl]-6,8-bis(oxidanyl)isochromen-1-one
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	107.0
Hydrogen Bond Donor Count	4.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	CC1CC(C2CCCCC2)CC2CCCCC12
Np Classifier Class	Isocoumarins
Deep Smiles	OcccO)ccc6)ccoc6=O)))cccccc6)O))O
Heavy Atom Count	21.0
Classyfire Class	Isocoumarins and derivatives
Scaffold Graph Node Level	OC1OC(C2CCCCC2)CC2CCCCC21
Isotope Atom Count	0.0
Molecular Complexity	447.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Uniprot Id	Q9Y468, O75164, P10696, P24822, O15648, P04637, P09923, Q96QE3, P05186, O95149, Q9UNA4, P39748, Q9Y253, P51843, Q9UBT6, O89049, P11021, O75496, Q9H0H5, O94925, Q14191, Q13526, n.a., P11308, Q9NUW8, Q9HCT0, Q8WZA2, O95398
Iupac Name	3-(3,4-dihydroxyphenyl)-6,8-dihydroxyisochromen-1-one
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Phenylpropanoids and polyketides
Target Id	NPT864, NPT801, NPT802
Xlogp	2.7
Gsk 4 400 Rule	True
Molecular Formula	C15H10O6
Scaffold Graph Node Bond Level	O=c1oc(-c2ccccc2)cc2ccccc12
Prediction Swissadme	0.0
Inchi Key	NHFGEHLUROYMEB-UHFFFAOYSA-N
Silicos It Class	Soluble
Fcsp3	0.0
Logs	-3.573
Rotatable Bond Count	1.0
Logd	2.471
Synonyms	thunberginol b
Esol Class	Soluble
Functional Groups	c=O, cO, coc
Compound Name	Thunberginol B
Prediction Hob Swissadme	0.0
Exact Mass	286.048
Formal Charge	0.0
Monoisotopic Mass	286.048
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	286.24
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	-3.0700913238095238
Inchi	InChI=1S/C15H10O6/c16-9-3-8-5-13(7-1-2-10(17)11(18)4-7)21-15(20)14(8)12(19)6-9/h1-6,16-19H
Smiles	C1=CC(=C(C=C1C2=CC3=CC(=CC(=C3C(=O)O2)O)O)O)O
Nring	3.0
Np Classifier Biosynthetic Pathway	Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Coumarins

1. Outgoing r'ship FOUND_IN to/from Achillea Macrophylla (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Agathis Macrophylla (Plant) Rel Props:Reference:
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11. Outgoing r'ship FOUND_IN to/from Cunonia Macrophylla (Plant) Rel Props:Reference:
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13. Outgoing r'ship FOUND_IN to/from Flemingia Macrophylla (Plant) Rel Props:Reference:
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18. Outgoing r'ship FOUND_IN to/from Glycosmis Macrophylla (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Hovenia Dulcis (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Hydrangea Arborescens (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Hydrangea Aspera (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Hydrangea Chinensis (Plant) Rel Props:Reference:
23. Outgoing r'ship FOUND_IN to/from Hydrangea Heteromalla (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Hydrangea Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
25. Outgoing r'ship FOUND_IN to/from Hydrangea Paniculata (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Hydrangea Serrata (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Hydrangea Umbellata (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Leea Macrophylla (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Ligularia Macrophylla (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Lippia Dulcis (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Maesa Macrophylla (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Mitragyna Macrophylla (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Nicotiana Macrophylla (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Othonna Macrophylla (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Oxytropis Macrophylla (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Pentaclethra Macrophylla (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Primula Macrophylla (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Prunus Dulcis (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Rabdosia Macrophylla (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Rosa Macrophylla (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Salvia Hydrangea (Plant) Rel Props:Reference:
42. Outgoing r'ship FOUND_IN to/from Scoparia Dulcis (Plant) Rel Props:Reference:
43. Outgoing r'ship FOUND_IN to/from Smilax Macrophylla (Plant) Rel Props:Reference:
44. Outgoing r'ship FOUND_IN to/from Spondias Dulcis (Plant) Rel Props:Reference:
45. Outgoing r'ship FOUND_IN to/from Swietenia Macrophylla (Plant) Rel Props:Reference:
46. Outgoing r'ship FOUND_IN to/from Uncaria Macrophylla (Plant) Rel Props:Reference:
47. Outgoing r'ship FOUND_IN to/from Uvaria Dulcis (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Uvaria Macrophylla (Plant) Rel Props:Reference:

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Thunberginol B

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Phytochemical Properties

Associated Connections 48

Plant Connections 48