2-(6,10,14-Trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl)propan-2-ol

Details

• Internal ID: c703309b-0521-4375-85c7-b737c0de2358
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-(6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl)propan-2-ol
• InChI: InChI=1S/C20H34O2/c1-15-8-6-9-16(2)11-12-17(19(3,4)21)14-18-20(5,22-18)13-7-10-15/h9-10,17-18,21H,6-8,11-14H2,1-5H3
• InChI Key: KQSBJTJPCDQOJR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 5.17
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	+	0.7896	78.96%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.3814	38.14%
OATP2B1 inhibitior	-	0.8568	85.68%
OATP1B1 inhibitior	+	0.9482	94.82%
OATP1B3 inhibitior	+	0.9551	95.51%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.5610	56.10%
P-glycoprotein inhibitior	-	0.8511	85.11%
P-glycoprotein substrate	-	0.8500	85.00%
CYP3A4 substrate	+	0.5866	58.66%
CYP2C9 substrate	-	0.7659	76.59%
CYP2D6 substrate	-	0.7495	74.95%
CYP3A4 inhibition	-	0.7507	75.07%
CYP2C9 inhibition	+	0.6611	66.11%
CYP2C19 inhibition	+	0.6905	69.05%
CYP2D6 inhibition	-	0.9236	92.36%
CYP1A2 inhibition	+	0.6782	67.82%
CYP2C8 inhibition	+	0.6317	63.17%
CYP inhibitory promiscuity	-	0.8458	84.58%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5924	59.24%
Eye corrosion	-	0.9391	93.91%
Eye irritation	-	0.9105	91.05%
Skin irritation	+	0.5086	50.86%
Skin corrosion	-	0.9493	94.93%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7483	74.83%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5661	56.61%
skin sensitisation	+	0.6822	68.22%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6122	61.22%
Acute Oral Toxicity (c)	III	0.6878	68.78%
Estrogen receptor binding	+	0.5685	56.85%
Androgen receptor binding	-	0.7009	70.09%
Thyroid receptor binding	+	0.6024	60.24%
Glucocorticoid receptor binding	+	0.6493	64.93%
Aromatase binding	-	0.5546	55.46%
PPAR gamma	+	0.6916	69.16%
Honey bee toxicity	-	0.8990	89.90%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.8688	86.88%

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	98.49%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.25%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	95.20%	89.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.55%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.83%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	87.26%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.18%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.84%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.58%	95.89%
CHEMBL1871	P10275	Androgen Receptor	83.29%	96.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.61%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.20%	89.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.01%	90.93%
CHEMBL2996	Q05655	Protein kinase C delta	81.55%	97.79%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.90%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.71%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73819819
• LOTUS: LTS0041807
• wikiData: Q105144757