(1S)-1-(2-hydroxypropan-2-yl)-4-methylcyclohex-3-en-1-ol

Details

• Internal ID: bd3ce919-bd68-4110-a9fd-65f2875b9033
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: (1S)-1-(2-hydroxypropan-2-yl)-4-methylcyclohex-3-en-1-ol
• SMILES (Canonical): CC1=CCC(CC1)(C(C)(C)O)O
• SMILES (Isomeric): CC1=CC[C@@](CC1)(C(C)(C)O)O
• InChI: InChI=1S/C10H18O2/c1-8-4-6-10(12,7-5-8)9(2,3)11/h4,11-12H,5-7H2,1-3H3/t10-/m1/s1
• InChI Key: NATYWEGXDILEEH-SNVBAGLBSA-N
• Popularity: 1 reference 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): 1.62
• 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	+	0.9898	98.98%
Caco-2	+	0.9031	90.31%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6711	67.11%
OATP2B1 inhibitior	-	0.8508	85.08%
OATP1B1 inhibitior	+	0.9639	96.39%
OATP1B3 inhibitior	+	0.9644	96.44%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8632	86.32%
P-glycoprotein inhibitior	-	0.9851	98.51%
P-glycoprotein substrate	-	0.9498	94.98%
CYP3A4 substrate	-	0.5766	57.66%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	-	0.7684	76.84%
CYP3A4 inhibition	-	0.8763	87.63%
CYP2C9 inhibition	-	0.8038	80.38%
CYP2C19 inhibition	-	0.7371	73.71%
CYP2D6 inhibition	-	0.9237	92.37%
CYP1A2 inhibition	-	0.8285	82.85%
CYP2C8 inhibition	-	0.8876	88.76%
CYP inhibitory promiscuity	-	0.9200	92.00%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6182	61.82%
Eye corrosion	-	0.9530	95.30%
Eye irritation	+	0.9477	94.77%
Skin irritation	+	0.5888	58.88%
Skin corrosion	-	0.9569	95.69%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7055	70.55%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5717	57.17%
skin sensitisation	+	0.7272	72.72%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6459	64.59%
Acute Oral Toxicity (c)	III	0.7836	78.36%
Estrogen receptor binding	-	0.8987	89.87%
Androgen receptor binding	-	0.7018	70.18%
Thyroid receptor binding	-	0.8818	88.18%
Glucocorticoid receptor binding	-	0.7700	77.00%
Aromatase binding	-	0.8973	89.73%
PPAR gamma	-	0.8331	83.31%
Honey bee toxicity	-	0.9627	96.27%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6387	63.87%
Fish aquatic toxicity	+	0.9197	91.97%

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	91.60%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.37%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.88%	96.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.23%	90.93%
CHEMBL2996	Q05655	Protein kinase C delta	84.05%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.08%	95.56%
CHEMBL2581	P07339	Cathepsin D	82.78%	98.95%

Plants that contains it

• Curcuma comosa

Cross-Links

• PubChem: 101630055
• LOTUS: LTS0002552
• wikiData: Q105176534