Oregonoyl B

PubChem CID: 44602674

Connections displayed (default: 10).

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Compound Synonyms	oregonoyl B, ((2S,3R,4S,5R)-2-((3S)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl)oxy-4,5-dihydroxyoxan-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, [(2S,3R,4S,5R)-2-[(3S)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, CHEMBL590725
Topological Polar Surface Area	213.0
Hydrogen Bond Donor Count	7.0
Heavy Atom Count	47.0
Isotope Atom Count	0.0
Molecular Complexity	1010.0
Database Name	cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count	5.0
Iupac Name	[(2S,3R,4S,5R)-2-[(3S)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Prediction Hob	0.0
Xlogp	2.8
Molecular Formula	C34H38O13
Prediction Swissadme	0.0
Inchi Key	QEQBTRZSJZAYTN-KRKLTZBFSA-N
Fcsp3	0.3529411764705882
Logs	-3.472
Rotatable Bond Count	15.0
Logd	1.825
Compound Name	Oregonoyl B
Prediction Hob Swissadme	0.0
Exact Mass	654.231
Formal Charge	0.0
Monoisotopic Mass	654.231
Hydrogen Bond Acceptor Count	13.0
Molecular Weight	654.7
Covalent Unit Count	1.0
Total Atom Stereocenter Count	5.0
Total Bond Stereocenter Count	1.0
Esol	-4.950027255319152
Inchi	InChI=1S/C34H38O13/c1-44-30-16-21(6-12-26(30)38)7-13-31(42)47-33-32(43)29(41)18-45-34(33)46-23(9-3-20-5-11-25(37)28(40)15-20)17-22(35)8-2-19-4-10-24(36)27(39)14-19/h4-7,10-16,23,29,32-34,36-41,43H,2-3,8-9,17-18H2,1H3/b13-7+/t23-,29+,32-,33+,34-/m0/s1
Smiles	COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H](CCC3=CC(=C(C=C3)O)O)CC(=O)CCC4=CC(=C(C=C4)O)O)O)O)O
Nring	4.0
Defined Bond Stereocenter Count	1.0

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8. Outgoing r'ship FOUND_IN to/from Alnus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
9. Outgoing r'ship FOUND_IN to/from Alnus Nepalensis (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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Oregonoyl B

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Phytochemical Properties

Associated Connections 98

Plant Connections 98