Piperbetol

PubChem CID: 10385474

Connections displayed (default: 10).

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Compound Synonyms	Piperbetol, puberulin C, CHEMBL519704, [(1R,5R,6S,7S,8S)-6-(4-hydroxy-3-methoxyphenyl)-3-methoxy-7-methyl-4-oxo-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	82.1
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	CC1CCC2CC1C(C1CCCCC1)C2
Np Classifier Class	Neolignans
Deep Smiles	C=CC[C@@]C=COC))C=O)[C@@H][C@@H]6OC=O)C))))[C@H][C@@H]7C))cccccc6)OC)))O
Heavy Atom Count	28.0
Classyfire Class	Phenols
Scaffold Graph Node Level	OC1CCC2CC1C(C1CCCCC1)C2
Classyfire Subclass	Methoxyphenols
Isotope Atom Count	0.0
Molecular Complexity	670.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	5.0
Iupac Name	[(1R,5R,6S,7S,8S)-6-(4-hydroxy-3-methoxyphenyl)-3-methoxy-7-methyl-4-oxo-1-prop-2-enyl-8-bicyclo[3.2.1]oct-2-enyl] acetate
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Benzenoids
Xlogp	3.5
Gsk 4 400 Rule	True
Molecular Formula	C22H26O6
Scaffold Graph Node Bond Level	O=C1C=CC2CC1C(c1ccccc1)C2
Prediction Swissadme	1.0
Inchi Key	ZCLWBGXLYWCXHJ-OEYDJLRNSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.4545454545454545
Logs	-3.529
Rotatable Bond Count	7.0
Logd	2.151
Synonyms	piperbetol
Esol Class	Moderately soluble
Functional Groups	C=CC, CC(=O)OC, COC(=CC)C(C)=O, cO, cOC
Compound Name	Piperbetol
Prediction Hob Swissadme	1.0
Exact Mass	386.173
Formal Charge	0.0
Monoisotopic Mass	386.173
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	386.4
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	5.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-4.16902422857143
Inchi	InChI=1S/C22H26O6/c1-6-9-22-11-17(27-5)20(25)19(21(22)28-13(3)23)18(12(22)2)14-7-8-15(24)16(10-14)26-4/h6-8,10-12,18-19,21,24H,1,9H2,2-5H3/t12-,18+,19-,21-,22-/m0/s1
Smiles	C[C@H]1[C@@H]([C@@H]2[C@@H]([C@]1(C=C(C2=O)OC)CC=C)OC(=O)C)C3=CC(=C(C=C3)O)OC
Nring	3.0
Np Classifier Biosynthetic Pathway	Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Lignans

1. Outgoing r'ship FOUND_IN to/from Artemisia Abrotanum (Plant) Rel Props:Reference:
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104. Outgoing r'ship FOUND_IN to/from Piper Acutifolium (Plant) Rel Props:Reference:
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108. Outgoing r'ship FOUND_IN to/from Piper Arboreum (Plant) Rel Props:Reference:
109. Outgoing r'ship FOUND_IN to/from Piper Argyrophyllum (Plant) Rel Props:Reference:
110. Outgoing r'ship FOUND_IN to/from Piper Attenuatum (Plant) Rel Props:Reference:
111. Outgoing r'ship FOUND_IN to/from Piper Baccatum (Plant) Rel Props:Reference:
112. Outgoing r'ship FOUND_IN to/from Piper Bachystachyum (Plant) Rel Props:Reference:
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118. Outgoing r'ship FOUND_IN to/from Piper Betle (Plant) Rel Props:Reference:ISBN:9788172363130
119. Outgoing r'ship FOUND_IN to/from Piper Betleoides (Plant) Rel Props:Reference:
120. Outgoing r'ship FOUND_IN to/from Piper Boehmeriaefolium (Plant) Rel Props:Reference:
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152. Outgoing r'ship FOUND_IN to/from Piper Puberulum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
153. Outgoing r'ship FOUND_IN to/from Piper Regnellii (Plant) Rel Props:Reference:
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171. Outgoing r'ship FOUND_IN to/from Tephrosia Apollinea (Plant) Rel Props:Reference:
172. Outgoing r'ship FOUND_IN to/from Tephrosia Candida (Plant) Rel Props:Reference:
173. Outgoing r'ship FOUND_IN to/from Tephrosia Falciformis (Plant) Rel Props:Reference:
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179. Outgoing r'ship FOUND_IN to/from Tephrosia Villosa (Plant) Rel Props:Reference:
180. Outgoing r'ship FOUND_IN to/from Tephrosia Vogelii (Plant) Rel Props:Reference:

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Piperbetol

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Phytochemical Properties

Associated Connections 180

Plant Connections 180