Sulfurein

PubChem CID: 10071442

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Compound Synonyms	sulfurein, sulfuretin 6-glucoside, CHEMBL491695, CHEBI:191902, (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one, (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzouran-3-one
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	166.0
Hydrogen Bond Donor Count	6.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	CC1C(CC2CCCCC2)CC2CC(CC3CCCCC3)CCC21
Np Classifier Class	Aurones
Deep Smiles	OC[C@H]O[C@@H]Occcccc6)O/C=Ccccccc6)O))O))))))/C5=O))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count	31.0
Classyfire Class	Flavonoids
Scaffold Graph Node Level	OC1C(CC2CCCCC2)OC2CC(OC3CCCCO3)CCC21
Classyfire Subclass	Flavonoid glycosides
Isotope Atom Count	0.0
Molecular Complexity	683.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	5.0
Iupac Name	(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-3-one
Prediction Hob	0.0
Veber Rule	False
Classyfire Superclass	Phenylpropanoids and polyketides
Xlogp	0.7
Gsk 4 400 Rule	False
Molecular Formula	C21H20O10
Scaffold Graph Node Bond Level	O=C1C(=Cc2ccccc2)Oc2cc(OC3CCCCO3)ccc21
Prediction Swissadme	0.0
Inchi Key	MEHCTOVFPFJFEW-LTEMJKMTSA-N
Silicos It Class	Soluble
Fcsp3	0.2857142857142857
Logs	-3.212
Rotatable Bond Count	4.0
Logd	0.193
Synonyms	sulfurein, sulphurein
Esol Class	Soluble
Functional Groups	CO, c/C=C1OccC1=O, cO, cO[C@@H](C)OC
Compound Name	Sulfurein
Prediction Hob Swissadme	0.0
Exact Mass	432.106
Formal Charge	0.0
Monoisotopic Mass	432.106
Hydrogen Bond Acceptor Count	10.0
Molecular Weight	432.4
Gi Absorption	False
Covalent Unit Count	1.0
Total Atom Stereocenter Count	5.0
Total Bond Stereocenter Count	1.0
Lipinski Rule Of 5	True
Esol	-3.003113812903227
Inchi	InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-10-2-3-11-14(7-10)30-15(17(11)25)6-9-1-4-12(23)13(24)5-9/h1-7,16,18-24,26-28H,8H2/b15-6-/t16-,18-,19+,20-,21-/m1/s1
Smiles	C1=CC(=C(C=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Nring	4.0
Np Classifier Biosynthetic Pathway	Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count	1.0
Egan Rule	False
Np Classifier Superclass	Flavonoids

1. Outgoing r'ship FOUND_IN to/from Alangium Chinense (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Allium Chinense (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Bidens Cernua (Plant) Rel Props:Reference:ISBN:9788185042084
4. Outgoing r'ship FOUND_IN to/from Bupleurum Chinense (Plant) Rel Props:Reference:
5. Outgoing r'ship FOUND_IN to/from Butea Monosperma (Plant) Rel Props:Reference:The Unani Pharmacopoeia of India Part-1 Volume-2
6. Outgoing r'ship FOUND_IN to/from Cirsium Arvense (Plant) Rel Props:Reference:
7. Outgoing r'ship FOUND_IN to/from Cirsium Brevistylum (Plant) Rel Props:Reference:
8. Outgoing r'ship FOUND_IN to/from Cirsium Canum (Plant) Rel Props:Reference:
9. Outgoing r'ship FOUND_IN to/from Cirsium Carolinianum (Plant) Rel Props:Reference:
10. Outgoing r'ship FOUND_IN to/from Cirsium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
11. Outgoing r'ship FOUND_IN to/from Cirsium Dipsacolepis (Plant) Rel Props:Reference:
12. Outgoing r'ship FOUND_IN to/from Cirsium Helenioides (Plant) Rel Props:Reference:
13. Outgoing r'ship FOUND_IN to/from Cirsium Japonicum (Plant) Rel Props:Reference:
14. Outgoing r'ship FOUND_IN to/from Cirsium Lineare (Plant) Rel Props:Reference:
15. Outgoing r'ship FOUND_IN to/from Cirsium Oligophyllum (Plant) Rel Props:Reference:
16. Outgoing r'ship FOUND_IN to/from Cirsium Setosum (Plant) Rel Props:Reference:
17. Outgoing r'ship FOUND_IN to/from Cirsium Tanakae (Plant) Rel Props:Reference:
18. Outgoing r'ship FOUND_IN to/from Cirsium Verutum (Plant) Rel Props:Reference:
19. Outgoing r'ship FOUND_IN to/from Cirsium Wallichii (Plant) Rel Props:Reference:
20. Outgoing r'ship FOUND_IN to/from Clerodendrum Chinense (Plant) Rel Props:Reference:
21. Outgoing r'ship FOUND_IN to/from Clinopodium Chinense (Plant) Rel Props:Reference:
22. Outgoing r'ship FOUND_IN to/from Cotinus Coggygria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
23. Outgoing r'ship FOUND_IN to/from Cynanchum Chinense (Plant) Rel Props:Reference:
24. Outgoing r'ship FOUND_IN to/from Eriosema Chinense (Plant) Rel Props:Reference:
25. Outgoing r'ship FOUND_IN to/from Eupatorium Chinense (Plant) Rel Props:Reference:
26. Outgoing r'ship FOUND_IN to/from Hypericum Chinense (Plant) Rel Props:Reference:
27. Outgoing r'ship FOUND_IN to/from Loropetalum Chinense (Plant) Rel Props:Reference:
28. Outgoing r'ship FOUND_IN to/from Lycium Chinense (Plant) Rel Props:Reference:
29. Outgoing r'ship FOUND_IN to/from Lycopodium Chinense (Plant) Rel Props:Reference:
30. Outgoing r'ship FOUND_IN to/from Phellodendron Chinense (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Polygonum Chinense (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Ribes Fasciculatum (Plant) Rel Props:Reference:
33. Outgoing r'ship FOUND_IN to/from Thesium Chinense (Plant) Rel Props:Reference:
34. Outgoing r'ship FOUND_IN to/from Ventilago Calycina (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Ventilago Calyculata (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Ventilago Denticulata (Plant) Rel Props:Reference:
37. Outgoing r'ship FOUND_IN to/from Ventilago Leiocarpa (Plant) Rel Props:Reference:
38. Outgoing r'ship FOUND_IN to/from Ventilago Maderaspatana (Plant) Rel Props:Reference:
39. Outgoing r'ship FOUND_IN to/from Ventilago Madraspatana (Plant) Rel Props:Reference:
40. Outgoing r'ship FOUND_IN to/from Verbascum Chinense (Plant) Rel Props:Reference:
41. Outgoing r'ship FOUND_IN to/from Vernonia Chinense (Plant) Rel Props:Reference:

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Phytochemical Properties

Associated Connections 41

Plant Connections 41