2,2,4-trimethyl-7-oxabicyclo[2.2.1]heptan-3-one - Compound Card

2,2,4-trimethyl-7-oxabicyclo[2.2.1]heptan-3-one

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2,2,4-trimethyl-7-oxabicyclo[2.2.1]heptan-3-one

Structure
Zoomed Structure
  • Family: Plantae - Chenopodiaceae
  • Kingdom: Plantae
  • Class: Heterobicyclic
Canonical Smiles O=C1C2(C)CCC(C1(C)C)O2
InChI InChI=1S/C9H14O2/c1-8(2)6-4-5-9(3,11-6)7(8)10/h6H,4-5H2,1-3H3
InChIKey JNERIEYMYUIPIR-UHFFFAOYSA-N
Formula C9H14O2
HBA 2
HBD 0
MW 154.21
Rotatable Bonds 0
TPSA 26.3
LogP 1.53
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 11
Formal Charge 0
Fraction CSP3 0.89
Exact Mass 154.1
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Haloxylon scoparium Chenopodiaceae Plantae 1665493

Showing of synonyms

  • Lachkar N, Lamchouri F, et al. (2021). Chemical composition, phenolic content and antioxidant capacity of Haloxylon scoparium extracts. Evidence-based complementary and alternative medicine : eCAM, 2021, 2021, 9011168. [View] [PubMed]
Pubchem: 13954642

No compound-protein relationship available.

Structure

SMILES: C12C(=O)CC(O2)CC1

Level: 0

Mol. Weight: 154.21 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.66
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.150
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.23

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.150
Plasma Protein Binding
9.58
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
Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
9.460
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.570
Biodegradation
Toxic
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
1.000
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.050
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
1.950
Rat (Acute)
1.800
Rat (Chronic Oral)
1.130
Fathead Minnow
3.260
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
205.750
Hydration Free Energy
-5.860
Log(D) at pH=7.4
1.050
Log(P)
1.63
Log S
-0.53
Log(Vapor Pressure)
-0.62
Melting Point
43.37
pKa Acid
11.05
pKa Basic
5.66
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7955
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7683
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7531
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7486
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7449
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7449
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7423
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7380
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7344
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7340
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7328
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7325
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7298
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7221
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7211
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7191
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7175
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7152
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7150
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7104
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7063
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7021
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.7008
Enoyl-[acyl-carrier-protein] reductase [NADH] P9WGR1 INHA_MYCTU Mycobacterium tuberculosis 2 0.7001

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