Grandinol

PubChem CID: 11043217

Connections displayed (default: 10).

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Compound Synonyms	grandinol, 2,4,6-trihydroxy-3-methyl-5-(3-methylbutanoyl)benzaldehyde, 63861-11-0, DTXSID60453114, CHEMBL225347, DTXCID20403933, CHEBI:182757, DB-292219, C20207, 2,4,6-Trihydroxy-3-(1-oxo-3-methylbutyl)-5-methylbenzaldehyde
Ghose Rule	True
Classyfire Kingdom	Organic compounds
Topological Polar Surface Area	94.8
Hydrogen Bond Donor Count	3.0
Pfizer 3 75 Rule	True
Scaffold Graph Level	C1CCCCC1
Np Classifier Class	Acyl phloroglucinols
Deep Smiles	O=CccO)cC=O)CCC)C))))ccc6O))C))O
Heavy Atom Count	18.0
Classyfire Class	Organooxygen compounds
Scaffold Graph Node Level	C1CCCCC1
Classyfire Subclass	Carbonyl compounds
Isotope Atom Count	0.0
Molecular Complexity	315.0
Database Name	cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count	0.0
Iupac Name	2,4,6-trihydroxy-3-methyl-5-(3-methylbutanoyl)benzaldehyde
Prediction Hob	1.0
Veber Rule	True
Classyfire Superclass	Organic oxygen compounds
Xlogp	2.7
Gsk 4 400 Rule	True
Molecular Formula	C13H16O5
Scaffold Graph Node Bond Level	c1ccccc1
Prediction Swissadme	1.0
Inchi Key	NGJANBBWZSMYRM-UHFFFAOYSA-N
Silicos It Class	Soluble
Fcsp3	0.3846153846153846
Logs	-3.765
Rotatable Bond Count	4.0
Logd	1.624
Synonyms	grandinol
Esol Class	Soluble
Functional Groups	cC(C)=O, cC=O, cO
Compound Name	Grandinol
Prediction Hob Swissadme	1.0
Exact Mass	252.1
Formal Charge	0.0
Monoisotopic Mass	252.1
Hydrogen Bond Acceptor Count	5.0
Molecular Weight	252.26
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	-3.1066158666666666
Inchi	InChI=1S/C13H16O5/c1-6(2)4-9(15)10-12(17)7(3)11(16)8(5-14)13(10)18/h5-6,16-18H,4H2,1-3H3
Smiles	CC1=C(C(=C(C(=C1O)C(=O)CC(C)C)O)C=O)O
Nring	1.0
Np Classifier Biosynthetic Pathway	Polyketides
Defined Bond Stereocenter Count	0.0
Egan Rule	True
Np Classifier Superclass	Phloroglucinols

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Grandinol

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Phytochemical Properties

Associated Connections 79

Plant Connections 79