5,5,8-Trimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecan-10-one

Details

• Internal ID: 420a0540-0c59-40a1-a4e6-4ffff2eabed2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5,5,8-trimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecan-10-one
• SMILES (Canonical): CC1(CC2CC34C(O3)C(=O)C(=C)C4(C2C1)C)C
• SMILES (Isomeric): CC1(CC2CC34C(O3)C(=O)C(=C)C4(C2C1)C)C
• InChI: InChI=1S/C15H20O2/c1-8-11(16)12-15(17-12)6-9-5-13(2,3)7-10(9)14(8,15)4/h9-10,12H,1,5-7H2,2-4H3
• InChI Key: QGOYASWEWJQUBT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 29.60 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.73
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.8379	83.79%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5012	50.12%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.9391	93.91%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9510	95.10%
P-glycoprotein inhibitior	-	0.9171	91.71%
P-glycoprotein substrate	-	0.9066	90.66%
CYP3A4 substrate	+	0.5277	52.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8344	83.44%
CYP3A4 inhibition	-	0.8044	80.44%
CYP2C9 inhibition	-	0.8243	82.43%
CYP2C19 inhibition	-	0.5635	56.35%
CYP2D6 inhibition	-	0.9377	93.77%
CYP1A2 inhibition	+	0.5513	55.13%
CYP2C8 inhibition	-	0.8854	88.54%
CYP inhibitory promiscuity	-	0.8702	87.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5875	58.75%
Eye corrosion	-	0.9721	97.21%
Eye irritation	-	0.5712	57.12%
Skin irritation	-	0.5247	52.47%
Skin corrosion	-	0.9288	92.88%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7779	77.79%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.5862	58.62%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.8554	85.54%
Acute Oral Toxicity (c)	III	0.5632	56.32%
Estrogen receptor binding	+	0.7350	73.50%
Androgen receptor binding	+	0.5215	52.15%
Thyroid receptor binding	-	0.6055	60.55%
Glucocorticoid receptor binding	-	0.5935	59.35%
Aromatase binding	-	0.5751	57.51%
PPAR gamma	-	0.6431	64.31%
Honey bee toxicity	-	0.8497	84.97%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9732	97.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.47%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	89.56%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.55%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.60%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.87%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.83%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.49%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.04%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.76%	97.14%
CHEMBL2581	P07339	Cathepsin D	80.49%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53463458
• LOTUS: LTS0029674
• wikiData: Q104195800