N-[6-(2-hydroxy-4,5-dimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide

PubChem CID: 14189418

Connections displayed (default: 10).

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Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	77.5
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CCC(C2CCC3CC4CCCC4CC3C2)CC1
Deep Smiles	O=CNcccccc6ccOCOc5c9)))))))))))cccOC))ccc6O)))OC))))))))C
Heavy Atom Count	28.0
Classyfire Class	Benzophenanthridine alkaloids
Scaffold Graph Node Level	C1CCC(C2CCC3CC4OCOC4CC3C2)CC1
Classyfire Subclass	Secobenzophenanthridine alkaloids
Isotope Atom Count	0.0
Molecular Complexity	547.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	N-[6-(2-hydroxy-4,5-dimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Alkaloids and derivatives
Xlogp	3.6
Gsk 4 400 Rule	True
Molecular Formula	C21H19NO6
Scaffold Graph Node Bond Level	c1ccc(-c2ccc3cc4c(cc3c2)OCO4)cc1
Prediction Swissadme	0.0
Inchi Key	VAAALYZSWYRNHB-UHFFFAOYSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.1904761904761904
Logs	-5.896
Rotatable Bond Count	4.0
Logd	3.307
Synonyms	isoarnottianamide
Esol Class	Moderately soluble
Functional Groups	c1cOCO1, cN(C)C=O, cO, cOC
Compound Name	N-[6-(2-hydroxy-4,5-dimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide
Prediction Hob Swissadme	0.0
Exact Mass	381.121
Formal Charge	0.0
Monoisotopic Mass	381.121
Hydrogen Bond Acceptor Count	6.0
Molecular Weight	381.4
Gi Absorption	True
Covalent Unit Count	1.0
Total Atom Stereocenter Count	0.0
Total Bond Stereocenter Count	0.0
Lipinski Rule Of 5	True
Esol	-4.546537942857143
Inchi	InChI=1S/C21H19NO6/c1-22(10-23)21-13(15-8-17(25-2)18(26-3)9-16(15)24)5-4-12-6-19-20(7-14(12)21)28-11-27-19/h4-10,24H,11H2,1-3H3
Smiles	CN(C=O)C1=C(C=CC2=CC3=C(C=C21)OCO3)C4=CC(=C(C=C4O)OC)OC
Nring	4.0
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 Jasminum Cuspidatum (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Monostroma Nitidum (Plant) Rel Props:Reference:
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4. Outgoing r'ship FOUND_IN to/from Polygonum Cuspidatum (Plant) Rel Props:Reference:
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7. Outgoing r'ship FOUND_IN to/from Zanthoxylum Ailanthoides (Plant) Rel Props:Reference:
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18. Outgoing r'ship FOUND_IN to/from Zanthoxylum Cuspidatum (Plant) Rel Props:Source_db:npass_chem_all
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30. Outgoing r'ship FOUND_IN to/from Zanthoxylum Limonella (Plant) Rel Props:Reference:
31. Outgoing r'ship FOUND_IN to/from Zanthoxylum Monophyllum (Plant) Rel Props:Reference:
32. Outgoing r'ship FOUND_IN to/from Zanthoxylum Myriacanthum (Plant) Rel Props:Reference:ISBN:9788185042138
33. Outgoing r'ship FOUND_IN to/from Zanthoxylum Nitidum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
34. Outgoing r'ship FOUND_IN to/from Zanthoxylum Ocumarense (Plant) Rel Props:Reference:
35. Outgoing r'ship FOUND_IN to/from Zanthoxylum Ovalifolium (Plant) Rel Props:Reference:
36. Outgoing r'ship FOUND_IN to/from Zanthoxylum Oxphyllum (Plant) Rel Props:Reference:
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47. Outgoing r'ship FOUND_IN to/from Zanthoxylum Tetraspermum (Plant) Rel Props:Reference:
48. Outgoing r'ship FOUND_IN to/from Zanthoxylum Triphyllum (Plant) Rel Props:Reference:
49. Outgoing r'ship FOUND_IN to/from Zanthoxylum Tsihanimposa (Plant) Rel Props:Reference:
50. Outgoing r'ship FOUND_IN to/from Zanthoxylum Veneficium (Plant) Rel Props:Reference:

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N-[6-(2-hydroxy-4,5-dimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide

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Phytochemical Properties

Associated Connections 50

Plant Connections 50