Phytochemical: 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one

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Compound Synonyms	CHEMBL3236502
Prediction Swissadme	0.0
Topological Polar Surface Area	96.2
Hydrogen Bond Donor Count	3.0
Inchi Key	IFIXCYWLTZMGQX-WOJGMQOQSA-N
Fcsp3	0.3448275862068966
Rotatable Bond Count	8.0
Heavy Atom Count	35.0
Compound Name	4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one
Prediction Hob Swissadme	0.0
Exact Mass	478.236
Formal Charge	0.0
Monoisotopic Mass	478.236
Isotope Atom Count	0.0
Molecular Complexity	821.0
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	478.6
Database Name	cmaup_ingredients;pubchem
Covalent Unit Count	1.0
Defined Atom Stereocenter Count	0.0
Iupac Name	4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,5,6-trihydroxy-3-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one
Total Atom Stereocenter Count	0.0
Total Bond Stereocenter Count	1.0
Prediction Hob	0.0
Esol	-8.037327000000001
Inchi	InChI=1S/C29H34O6/c1-16(2)8-7-9-18(5)11-13-20-23(34-6)15-22(30)24-26(32)21-14-19(12-10-17(3)4)25(31)27(33)29(21)35-28(20)24/h8,10-11,14-15,30-31,33H,7,9,12-13H2,1-6H3/b18-11+
Smiles	CC(=CCC/C(=C/CC1=C(C=C(C2=C1OC3=C(C2=O)C=C(C(=C3O)O)CC=C(C)C)O)OC)/C)C
Xlogp	8.1
Defined Bond Stereocenter Count	1.0
Molecular Formula	C29H34O6

1. Outgoing r'ship FOUND_IN to/from Cistanche Salsa (Plant) Rel Props:Source_db:cmaup_ingredients
2. Outgoing r'ship FOUND_IN to/from Garcinia Oblongifolia (Plant) Rel Props:Source_db:cmaup_ingredients
3. Outgoing r'ship FOUND_IN to/from Piper Wightii (Plant) Rel Props:Source_db:cmaup_ingredients
4. Outgoing r'ship FOUND_IN to/from Trifolium Resupinatum (Plant) Rel Props:Source_db:cmaup_ingredients
5. Outgoing r'ship FOUND_IN to/from Zanthoxylum Decaryi (Plant) Rel Props:Source_db:cmaup_ingredients

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