(3R,6R)-3,7-Dimethyl-6,7-epoxy-1-octene-3-ol

Details

• Internal ID: 62f54a65-1d42-4996-b787-e3e0d9a9db86
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (3R)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-methylpent-1-en-3-ol
• SMILES (Canonical): CC1(C(O1)CCC(C)(C=C)O)C
• SMILES (Isomeric): CC1([C@H](O1)CC[C@](C)(C=C)O)C
• InChI: InChI=1S/C10H18O2/c1-5-10(4,11)7-6-8-9(2,3)12-8/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m1/s1
• InChI Key: SATQWIIUJKWZNO-SCZZXKLOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.88
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9873	98.73%
Caco-2	+	0.5382	53.82%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4188	41.88%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.9008	90.08%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8875	88.75%
P-glycoprotein inhibitior	-	0.9762	97.62%
P-glycoprotein substrate	-	0.9286	92.86%
CYP3A4 substrate	-	0.5240	52.40%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.7735	77.35%
CYP3A4 inhibition	-	0.6539	65.39%
CYP2C9 inhibition	-	0.7046	70.46%
CYP2C19 inhibition	-	0.6308	63.08%
CYP2D6 inhibition	-	0.9194	91.94%
CYP1A2 inhibition	-	0.6080	60.80%
CYP2C8 inhibition	-	0.7736	77.36%
CYP inhibitory promiscuity	-	0.8868	88.68%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6928	69.28%
Carcinogenicity (trinary)	Non-required	0.6436	64.36%
Eye corrosion	-	0.8548	85.48%
Eye irritation	-	0.7987	79.87%
Skin irritation	+	0.6150	61.50%
Skin corrosion	-	0.8221	82.21%
Ames mutagenesis	-	0.7154	71.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6831	68.31%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5871	58.71%
skin sensitisation	+	0.8539	85.39%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.4715	47.15%
Acute Oral Toxicity (c)	III	0.8184	81.84%
Estrogen receptor binding	-	0.6881	68.81%
Androgen receptor binding	-	0.7443	74.43%
Thyroid receptor binding	-	0.7265	72.65%
Glucocorticoid receptor binding	-	0.5398	53.98%
Aromatase binding	-	0.9279	92.79%
PPAR gamma	-	0.7387	73.87%
Honey bee toxicity	-	0.8304	83.04%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.3675	36.75%

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	90.74%	97.25%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.41%	90.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.11%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	87.92%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.65%	96.09%
CHEMBL1977	P11473	Vitamin D receptor	83.39%	99.43%
CHEMBL2996	Q05655	Protein kinase C delta	81.29%	97.79%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.02%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.28%	86.33%

Plants that contains it

• Chaenomeles sinensis
• Cornus officinalis
• Wurfbainia neoaurantiaca

Cross-Links

• PubChem: 92222182
• NPASS: NPC47626