Chenopanone - Compound Card

Chenopanone

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Chenopanone

Family: Plantae - Chenopodiaceae
Kingdom: Plantae
Class: Terpenoid
- Subclass: Monoterpene

Canonical Smiles	CC(=O)CC1OC(=O)C=C1C(C)C
InChI	InChI=1S/C10H14O3/c1-6(2)8-5-10(12)13-9(8)4-7(3)11/h5-6,9H,4H2,1-3H3
InChIKey	MFGQIFHXSKAWPR-UHFFFAOYSA-N
Formula	C₁₀H₁₄O₃
HBA	3
HBD	0
MW	182.22
Rotatable Bonds	3
TPSA	43.37
LogP	1.47
Number Rings	1
Number Aromatic Rings	0
Heavy Atom Count	13
Formal Charge	0
Fraction CSP3	0.6
Exact Mass	182.09
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Chenopodium ambrosioides	Chenopodiaceae	Plantae	330163

Showing of synonyms

Ahmed AA (2000). Highly oxygenated monoterpenes from Chenopodium ambrosioides. Journal of Natural Products,2000,63(7),989-991. [View] [PubMed]

Pubchem: 10559336

Nmrshiftdb2: 70119790

No compound-protein relationship available.

SMILES: O=C1C=CCO1

Level: 0

Mol. Weight: 182.22 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.56
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: -4.55
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -3.02

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Penetrable
Fraction Unbound (Human): 0.4
Plasma Protein Binding: 11.97
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: Substrate
CYP 2C19 Inhibitor: Non-Inhibitor
CYP 2C19 Substrate: Non-Substrate
CYP 2C9 Inhibitor: Non-Inhibitor
CYP 2C9 Substrate: Substrate
CYP 2D6 Inhibitor: Non-Inhibitor
CYP 2D6 Substrate: Non-Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Non-Substrate
OATP1B1: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 6.35
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 268.06
Hydration Free Energy: -5.87
Log(D) at pH=7.4: 0.41
Log(P): 0.27
Log S: -1.25
Log(Vapor Pressure): -2.72
Melting Point: 44.81
pKa Acid: 9.22
pKa Basic: 5.49

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
ADP-ribosylation factor 1	P84080	ARF1_BOVIN	Bos taurus	3	0.9053
ADP-ribosylation factor 1	P84080	ARF1_BOVIN	Bos taurus	3	0.9053
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	3	0.8908
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial	Q0QF01	SDHA_PIG	Sus scrofa	3	0.8908
Reaction center protein L chain	P0C0Y7	RCEH_RHOSH	Rhodobacter sphaeroides	3	0.8901
Reaction center protein L chain	P0C0Y7	RCEH_RHOSH	Rhodobacter sphaeroides	3	0.8901
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	2	0.7771
Type IV / VI secretion system DotU domain-containing protein	Q9KN50	Q9KN50_VIBCH	Vibrio cholerae serotype O1	2	0.7771
ADP-ribosylation factor 1	P84077	ARF1_HUMAN	Homo sapiens	2	0.7378
ADP-ribosylation factor 1	P84077	ARF1_HUMAN	Homo sapiens	2	0.7378
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7338
Pentaerythritol tetranitrate reductase	P71278	P71278_ENTCL	Enterobacter cloacae	2	0.7338
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7292
Abscisic acid receptor PYL2	O80992	PYL2_ARATH	Arabidopsis thaliana	2	0.7292
Abscisic acid receptor PYL9	Q84MC7	PYL9_ARATH	Arabidopsis thaliana	2	0.7159
Abscisic acid receptor PYL9	Q84MC7	PYL9_ARATH	Arabidopsis thaliana	2	0.7159
Liver carboxylesterase 1	P23141	EST1_HUMAN	Homo sapiens	2	0.7128
Liver carboxylesterase 1	P23141	EST1_HUMAN	Homo sapiens	2	0.7128