Austrobailignan-7

PubChem CID: 45273558

Connections displayed (default: 10).

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Compound Synonyms	austrobailignan-7, 5-((2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl)-2-methoxyphenol, 5-[(2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol, CHEMBL558516, 5-[(2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyl-tetrahydrofuran-2-yl]-2-methoxy-phenol
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	57.2
Hydrogen Bond Donor Count	1.0
Pfizer 3 75 Rule	False
Scaffold Graph Level	C1CCC(C2CCC(C3CCC4CCCC4C3)C2)CC1
Np Classifier Class	Furanoid lignans
Deep Smiles	COcccccc6O)))[C@@H]O[C@@H][C@H][C@@H]5C))C))cccccc6)OCO5
Heavy Atom Count	25.0
Classyfire Class	Furanoid lignans
Scaffold Graph Node Level	C1CCC(C2CCC(C3CCC4OCOC4C3)O2)CC1
Classyfire Subclass	Tetrahydrofuran lignans
Isotope Atom Count	0.0
Molecular Complexity	457.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	4.0
Iupac Name	5-[(2R,3S,4S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Lignans, neolignans and related compounds
Xlogp	3.9
Gsk 4 400 Rule	False
Molecular Formula	C20H22O5
Scaffold Graph Node Bond Level	c1ccc(C2CCC(c3ccc4c(c3)OCO4)O2)cc1
Prediction Swissadme	1.0
Inchi Key	NCDUCYPQLGABJF-UAFHBQARSA-N
Silicos It Class	Moderately soluble
Fcsp3	0.4
Logs	-5.26
Rotatable Bond Count	3.0
Logd	3.868
Synonyms	austrobailignan-7
Esol Class	Moderately soluble
Functional Groups	COC, c1cOCO1, cO, cOC
Compound Name	Austrobailignan-7
Prediction Hob Swissadme	1.0
Exact Mass	342.147
Formal Charge	0.0
Monoisotopic Mass	342.147
Hydrogen Bond Acceptor Count	5.0
Molecular Weight	342.4
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	-4.595924200000001
Inchi	InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-17-18(9-14)24-10-23-17)25-19(11)13-4-6-16(22-3)15(21)8-13/h4-9,11-12,19-21H,10H2,1-3H3/t11-,12-,19+,20-/m0/s1
Smiles	C[C@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)OC)O)C3=CC4=C(C=C3)OCO4)C
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 Antidesma Montanum (Plant) Rel Props:Reference:
2. Outgoing r'ship FOUND_IN to/from Artemisia Austriaca (Plant) Rel Props:Reference:
3. Outgoing r'ship FOUND_IN to/from Arum Montanum (Plant) Rel Props:Reference:
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13. Outgoing r'ship FOUND_IN to/from Myristica Fragrans (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138
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57. Outgoing r'ship FOUND_IN to/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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79. Outgoing r'ship FOUND_IN to/from Veronica Kellereri (Plant) Rel Props:Reference:
80. Outgoing r'ship FOUND_IN to/from Veronica Liwanensis (Plant) Rel Props:Reference:
81. Outgoing r'ship FOUND_IN to/from Veronica Longifolia (Plant) Rel Props:Reference:
82. Outgoing r'ship FOUND_IN to/from Veronica Macrostemon (Plant) Rel Props:Reference:
83. Outgoing r'ship FOUND_IN to/from Veronica Pectinata (Plant) Rel Props:Reference:
84. Outgoing r'ship FOUND_IN to/from Veronica Peregrina (Plant) Rel Props:Reference:
85. Outgoing r'ship FOUND_IN to/from Veronica Persica (Plant) Rel Props:Reference:
86. Outgoing r'ship FOUND_IN to/from Veronica Polita (Plant) Rel Props:Reference:
87. Outgoing r'ship FOUND_IN to/from Veronica Serpyllifolia (Plant) Rel Props:Reference:
88. Outgoing r'ship FOUND_IN to/from Veronica Spuria (Plant) Rel Props:Reference:
89. Outgoing r'ship FOUND_IN to/from Veronica Stricta (Plant) Rel Props:Reference:
90. Outgoing r'ship FOUND_IN to/from Veronica Thymoides (Plant) Rel Props:Reference:
91. Outgoing r'ship FOUND_IN to/from Zingiber Montanum (Plant) Rel Props:Reference:

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Austrobailignan-7

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Phytochemical Properties

Associated Connections 91

Plant Connections 91