1-adamantyl methyl ketone - Compound Card

1-adamantyl methyl ketone

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1-adamantyl methyl ketone

Structure
Zoomed Structure
  • Family: Plantae - Annonaceae
  • Kingdom: Plantae
  • Class: Essential Oil
Canonical Smiles CC(=O)C12CC3CC(C2)CC(C1)C3
InChI InChI=1S/C12H18O/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3
InChIKey DACIGVIOAFXPHW-UHFFFAOYSA-N
Formula C12H18O
HBA 1
HBD 0
MW 178.27
Rotatable Bonds 1
TPSA 17.07
LogP 2.79
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 13
Formal Charge 0
Fraction CSP3 0.92
Exact Mass 178.14
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Monanthotaxis littoralis Annonaceae Plantae 2231816

Showing of synonyms

  • Clara C, Matasyoh JC, et al. (2013). Antifungal activity of Monathotaxis littoralis essential oil against mycotoxigenic fungi isolated from maize.. International Journal of Microbiology Research and Reviews,2013,2(6),103-109. [View] [PubMed]
Pubchem: 123126
Nmrshiftdb2: 20208085

No compound-protein relationship available.

Structure

SMILES: C12CC3CC(C1)CC(C2)C3

Level: 0

Mol. Weight: 178.27 g/mol

Antifungal

Absorption

Caco-2 (logPapp)
-4.55
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.15
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.88

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.84
Plasma Protein Binding
25.0
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
12.54
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.35
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.18
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.89
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
3.52
Rat (Acute)
1.63
Rat (Chronic Oral)
1.85
Fathead Minnow
4.02
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
261.95
Hydration Free Energy
-3.32
Log(D) at pH=7.4
2.64
Log(P)
2.74
Log S
-2.66
Log(Vapor Pressure)
-1.84
Melting Point
123.42
pKa Acid
10.88
pKa Basic
9.26
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7934
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7934
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7883
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7883
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7509
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7509
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7386
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7386
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7371
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7371
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7323
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7323
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 2 0.7185
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 2 0.7185
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7176
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7176
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7087
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7087
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7058
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7058
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7054
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7054

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