(1R,5R)-5-(2-hydroxypropan-2-yl)-2-methylidenecyclohexan-1-ol

Details

• Internal ID: d3c036c1-bbcc-49fa-98d4-c2458c175f54
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (1R,5R)-5-(2-hydroxypropan-2-yl)-2-methylidenecyclohexan-1-ol
• SMILES (Canonical): CC(C)(C1CCC(=C)C(C1)O)O
• SMILES (Isomeric): CC(C)([C@@H]1CCC(=C)[C@@H](C1)O)O
• InChI: InChI=1S/C10H18O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h8-9,11-12H,1,4-6H2,2-3H3/t8-,9-/m1/s1
• InChI Key: QSTIEDLLZLAZEK-RKDXNWHRSA-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): 40.50 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	-	0.5629	56.29%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7104	71.04%
OATP2B1 inhibitior	-	0.8434	84.34%
OATP1B1 inhibitior	+	0.9541	95.41%
OATP1B3 inhibitior	+	0.9428	94.28%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9673	96.73%
P-glycoprotein inhibitior	-	0.9771	97.71%
P-glycoprotein substrate	-	0.9197	91.97%
CYP3A4 substrate	-	0.5695	56.95%
CYP2C9 substrate	-	0.6069	60.69%
CYP2D6 substrate	-	0.7450	74.50%
CYP3A4 inhibition	-	0.9160	91.60%
CYP2C9 inhibition	-	0.8918	89.18%
CYP2C19 inhibition	-	0.7947	79.47%
CYP2D6 inhibition	-	0.9223	92.23%
CYP1A2 inhibition	-	0.8805	88.05%
CYP2C8 inhibition	-	0.8119	81.19%
CYP inhibitory promiscuity	-	0.8598	85.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8728	87.28%
Carcinogenicity (trinary)	Non-required	0.6371	63.71%
Eye corrosion	-	0.9388	93.88%
Eye irritation	+	0.7109	71.09%
Skin irritation	-	0.5144	51.44%
Skin corrosion	-	0.9542	95.42%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4817	48.17%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.7302	73.02%
skin sensitisation	+	0.7932	79.32%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6137	61.37%
Acute Oral Toxicity (c)	III	0.8473	84.73%
Estrogen receptor binding	-	0.8208	82.08%
Androgen receptor binding	-	0.8577	85.77%
Thyroid receptor binding	-	0.8036	80.36%
Glucocorticoid receptor binding	-	0.7696	76.96%
Aromatase binding	-	0.8305	83.05%
PPAR gamma	-	0.8613	86.13%
Honey bee toxicity	-	0.9258	92.58%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9609	96.09%

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	95.60%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.23%	91.11%
CHEMBL1977	P11473	Vitamin D receptor	87.00%	99.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.25%	97.09%
CHEMBL1871	P10275	Androgen Receptor	84.71%	96.43%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.95%	100.00%
CHEMBL2581	P07339	Cathepsin D	81.91%	98.95%

Plants that contains it

• Osmitopsis asteriscoides

Cross-Links

• PubChem: 101599841
• LOTUS: LTS0228902
• wikiData: Q105227343