(1S,2R,4S,5R,9S,12R)-4,5,12-trimethyl-8-methylidene-3-oxatricyclo[7.3.0.02,4]dodecan-12-ol

Details

• Internal ID: f65f5f1e-38b3-4e22-9fe7-44c8c41e4c54
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1S,2R,4S,5R,9S,12R)-4,5,12-trimethyl-8-methylidene-3-oxatricyclo[7.3.0.02,4]dodecan-12-ol
• InChI: InChI=1S/C15H24O2/c1-9-5-6-10(2)15(4)13(17-15)12-11(9)7-8-14(12,3)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11-,12+,13-,14-,15+/m1/s1
• InChI Key: QFGXCNRVHXSGDF-KYFQHEKYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.7967	79.67%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5836	58.36%
OATP2B1 inhibitior	-	0.8482	84.82%
OATP1B1 inhibitior	+	0.8635	86.35%
OATP1B3 inhibitior	+	0.9250	92.50%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.9405	94.05%
P-glycoprotein inhibitior	-	0.9153	91.53%
P-glycoprotein substrate	-	0.8390	83.90%
CYP3A4 substrate	+	0.5808	58.08%
CYP2C9 substrate	-	0.7801	78.01%
CYP2D6 substrate	-	0.7636	76.36%
CYP3A4 inhibition	-	0.8003	80.03%
CYP2C9 inhibition	-	0.6291	62.91%
CYP2C19 inhibition	-	0.5432	54.32%
CYP2D6 inhibition	-	0.9447	94.47%
CYP1A2 inhibition	+	0.6813	68.13%
CYP2C8 inhibition	-	0.7165	71.65%
CYP inhibitory promiscuity	-	0.9055	90.55%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5214	52.14%
Eye corrosion	-	0.9769	97.69%
Eye irritation	-	0.6379	63.79%
Skin irritation	+	0.5233	52.33%
Skin corrosion	-	0.9284	92.84%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5735	57.35%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.5856	58.56%
skin sensitisation	-	0.6153	61.53%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5553	55.53%
Acute Oral Toxicity (c)	III	0.5911	59.11%
Estrogen receptor binding	-	0.6281	62.81%
Androgen receptor binding	+	0.6023	60.23%
Thyroid receptor binding	+	0.5644	56.44%
Glucocorticoid receptor binding	+	0.5556	55.56%
Aromatase binding	-	0.6113	61.13%
PPAR gamma	-	0.7945	79.45%
Honey bee toxicity	-	0.8702	87.02%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9155	91.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.93%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.38%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.55%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.20%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	86.99%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.43%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.88%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.22%	89.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.89%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.42%	95.50%

Plants that contains it

• Dumortiera hirsuta

Cross-Links

• PubChem: 10561823
• LOTUS: LTS0267510
• wikiData: Q105219541