2-[(1S,2R,4S,7R,8R)-1,7-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-4-yl]propan-2-ol

Details

• Internal ID: 7c1157bc-1bf0-48d4-88f4-8138ab81e0bb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[(1S,2R,4S,7R,8R)-1,7-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-4-yl]propan-2-ol
• SMILES (Canonical): CC12CCC(CC1C3(CCC2O3)C)C(C)(C)O
• SMILES (Isomeric): C[C@@]12CC[C@@H](C[C@H]1[C@@]3(CC[C@H]2O3)C)C(C)(C)O
• InChI: InChI=1S/C15H26O2/c1-13(2,16)10-5-7-14(3)11(9-10)15(4)8-6-12(14)17-15/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,14+,15-/m0/s1
• InChI Key: NEAFXVXDYNEEDN-PRSHDEELSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.13
• 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	+	0.9952	99.52%
Caco-2	+	0.7778	77.78%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4484	44.84%
OATP2B1 inhibitior	-	0.8503	85.03%
OATP1B1 inhibitior	+	0.9464	94.64%
OATP1B3 inhibitior	+	0.9072	90.72%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8894	88.94%
P-glycoprotein inhibitior	-	0.9093	90.93%
P-glycoprotein substrate	-	0.8992	89.92%
CYP3A4 substrate	+	0.5868	58.68%
CYP2C9 substrate	-	0.5716	57.16%
CYP2D6 substrate	-	0.7242	72.42%
CYP3A4 inhibition	-	0.8741	87.41%
CYP2C9 inhibition	-	0.6386	63.86%
CYP2C19 inhibition	+	0.5113	51.13%
CYP2D6 inhibition	-	0.9412	94.12%
CYP1A2 inhibition	-	0.7198	71.98%
CYP2C8 inhibition	-	0.6614	66.14%
CYP inhibitory promiscuity	-	0.8540	85.40%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5985	59.85%
Eye corrosion	-	0.9531	95.31%
Eye irritation	-	0.5480	54.80%
Skin irritation	-	0.7445	74.45%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6501	65.01%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.5363	53.63%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6010	60.10%
Acute Oral Toxicity (c)	III	0.8295	82.95%
Estrogen receptor binding	+	0.5798	57.98%
Androgen receptor binding	-	0.6233	62.33%
Thyroid receptor binding	-	0.4944	49.44%
Glucocorticoid receptor binding	-	0.5487	54.87%
Aromatase binding	-	0.7105	71.05%
PPAR gamma	-	0.7471	74.71%
Honey bee toxicity	-	0.6949	69.49%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8925	89.25%

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	97.26%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.34%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	94.20%	97.79%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	90.88%	100.00%
CHEMBL1871	P10275	Androgen Receptor	90.74%	96.43%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.03%	96.61%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.01%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.95%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.28%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	84.02%	95.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.56%	95.50%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	80.70%	98.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.69%	89.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.61%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.31%	92.94%

Plants that contains it

• Angelica genuflexa

Cross-Links

• PubChem: 57404491
• NPASS: NPC185153