8Alpha-Acetoxyelemol

PubChem CID: 44566708

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Compound Synonyms	8alpha-acetoxyelemol, ((1R,2R,4R,5R)-5-ethenyl-2-(2-hydroxypropan-2-yl)-5-methyl-4-prop-1-en-2-ylcyclohexyl) acetate, [(1R,2R,4R,5R)-5-ethenyl-2-(2-hydroxypropan-2-yl)-5-methyl-4-prop-1-en-2-ylcyclohexyl] acetate, CHEMBL500608
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CCCCC1
Np Classifier Class	Elemane sesquiterpenoids
Deep Smiles	C=C[C@@]C)C[C@@H]OC=O)C)))[C@@H]C[C@@H]6C=C)C))))CO)C)C
Heavy Atom Count	20.0
Classyfire Class	Prenol lipids
Scaffold Graph Node Level	C1CCCCC1
Classyfire Subclass	Sesquiterpenoids
Isotope Atom Count	0.0
Molecular Complexity	410.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	4.0
Iupac Name	[(1R,2R,4R,5R)-5-ethenyl-2-(2-hydroxypropan-2-yl)-5-methyl-4-prop-1-en-2-ylcyclohexyl] acetate
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Lipids and lipid-like molecules
Xlogp	3.8
Gsk 4 400 Rule	True
Molecular Formula	C17H28O3
Scaffold Graph Node Bond Level	C1CCCCC1
Prediction Swissadme	1.0
Inchi Key	OVOINWQJBHVFGP-ANQUJSFKSA-N
Silicos It Class	Soluble
Fcsp3	0.7058823529411765
Logs	-4.133
Rotatable Bond Count	5.0
Logd	3.031
Synonyms	8-α-acetoxyelemol, 8alpha-acetoxyelemol, 8α-acetoxyelemol
Esol Class	Soluble
Functional Groups	C=C(C)C, C=CC, CC(=O)OC, CO
Compound Name	8Alpha-Acetoxyelemol
Prediction Hob Swissadme	1.0
Exact Mass	280.204
Formal Charge	0.0
Monoisotopic Mass	280.204
Hydrogen Bond Acceptor Count	3.0
Molecular Weight	280.4
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	4.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-3.6614296
Inchi	InChI=1S/C17H28O3/c1-8-17(7)10-15(20-12(4)18)14(16(5,6)19)9-13(17)11(2)3/h8,13-15,19H,1-2,9-10H2,3-7H3/t13-,14-,15-,17+/m1/s1
Smiles	CC(=C)[C@H]1C[C@H]([C@@H](C[C@]1(C)C=C)OC(=O)C)C(C)(C)O
Nring	3.0
Np Classifier Biosynthetic Pathway	Terpenoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Sesquiterpenoids

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99. Outgoing r'ship FOUND_IN to/from Guizotia Scabra (Plant) Rel Props:Reference:
100. Outgoing r'ship FOUND_IN to/from Juniperus Excelsa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698036
101. Outgoing r'ship FOUND_IN to/from Juniperus Recurva (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700832
102. Outgoing r'ship FOUND_IN to/from Juniperus Semiglobosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698036
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106. Outgoing r'ship FOUND_IN to/from Passiflora Foetida (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643715
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112. Outgoing r'ship FOUND_IN to/from Zehneria Scabra (Plant) Rel Props:Reference:

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8Alpha-Acetoxyelemol

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Phytochemical Properties

Associated Connections 112

Plant Connections 112