(5S)-1-(3,4-dihydroxyphenyl)-7-(3-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one

PubChem CID: 46230809

Connections displayed (default: 10).

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Compound Synonyms	CHEMBL604084
Topological Polar Surface Area	157.0
Hydrogen Bond Donor Count	6.0
Heavy Atom Count	33.0
Isotope Atom Count	0.0
Molecular Complexity	602.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	5.0
Iupac Name	(5S)-1-(3,4-dihydroxyphenyl)-7-(3-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one
Prediction Hob	0.0
Xlogp	0.9
Molecular Formula	C24H30O9
Prediction Swissadme	0.0
Inchi Key	OBLUAMRQDSKSPP-RABNCREUSA-N
Fcsp3	0.4583333333333333
Logs	-2.117
Rotatable Bond Count	10.0
Logd	0.679
Compound Name	(5S)-1-(3,4-dihydroxyphenyl)-7-(3-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one
Prediction Hob Swissadme	0.0
Exact Mass	462.189
Formal Charge	0.0
Monoisotopic Mass	462.189
Hydrogen Bond Acceptor Count	9.0
Molecular Weight	462.5
Covalent Unit Count	1.0
Total Atom Stereocenter Count	5.0
Total Bond Stereocenter Count	0.0
Esol	-2.86465990909091
Inchi	InChI=1S/C24H30O9/c25-16-3-1-2-14(10-16)5-8-18(33-24-23(31)22(30)21(29)13-32-24)12-17(26)7-4-15-6-9-19(27)20(28)11-15/h1-3,6,9-11,18,21-25,27-31H,4-5,7-8,12-13H2/t18-,21+,22-,23+,24-/m0/s1
Smiles	C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](CCC2=CC(=CC=C2)O)CC(=O)CCC3=CC(=C(C=C3)O)O)O)O)O
Nring	3.0
Defined Bond Stereocenter Count	0.0

1. Outgoing r'ship FOUND_IN to/from Achyranthes Japonica (Plant) Rel Props:Reference:
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81. Outgoing r'ship FOUND_IN to/from Rohdea Japonica (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Sabia Japonica (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Sagina Japonica (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Salix Japonica (Plant) Rel Props:Reference:
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95. Outgoing r'ship FOUND_IN to/from Tilia Japonica (Plant) Rel Props:Reference:
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97. Outgoing r'ship FOUND_IN to/from Trapa Japonica (Plant) Rel Props:Reference:
98. Outgoing r'ship FOUND_IN to/from Youngia Japonica (Plant) Rel Props:Reference:

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(5S)-1-(3,4-dihydroxyphenyl)-7-(3-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one

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Phytochemical Properties

Associated Connections 98

Plant Connections 98