(5S)-2-methyl-5-[5-(2-methylpropyl)furan-3-yl]cyclohex-2-en-1-ol

Details

• Internal ID: f26a8c09-287c-4d32-9a6f-4012a08c1974
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: (5S)-2-methyl-5-[5-(2-methylpropyl)furan-3-yl]cyclohex-2-en-1-ol
• SMILES (Canonical): CC1=CCC(CC1O)C2=COC(=C2)CC(C)C
• SMILES (Isomeric): CC1=CC[C@@H](CC1O)C2=COC(=C2)CC(C)C
• InChI: InChI=1S/C15H22O2/c1-10(2)6-14-7-13(9-17-14)12-5-4-11(3)15(16)8-12/h4,7,9-10,12,15-16H,5-6,8H2,1-3H3/t12-,15?/m0/s1
• InChI Key: SNMIMWYZCXBQQW-SFVWDYPZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 33.40 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.66
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.7748	77.48%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6557	65.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9122	91.22%
OATP1B3 inhibitior	+	0.9468	94.68%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8742	87.42%
P-glycoprotein inhibitior	-	0.9383	93.83%
P-glycoprotein substrate	-	0.7893	78.93%
CYP3A4 substrate	-	0.5389	53.89%
CYP2C9 substrate	-	0.7922	79.22%
CYP2D6 substrate	-	0.6660	66.60%
CYP3A4 inhibition	-	0.8195	81.95%
CYP2C9 inhibition	-	0.7830	78.30%
CYP2C19 inhibition	-	0.5383	53.83%
CYP2D6 inhibition	-	0.9034	90.34%
CYP1A2 inhibition	-	0.7228	72.28%
CYP2C8 inhibition	-	0.8308	83.08%
CYP inhibitory promiscuity	+	0.7474	74.74%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8052	80.52%
Carcinogenicity (trinary)	Non-required	0.5433	54.33%
Eye corrosion	-	0.9707	97.07%
Eye irritation	-	0.8374	83.74%
Skin irritation	-	0.6069	60.69%
Skin corrosion	-	0.8959	89.59%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4427	44.27%
Micronuclear	-	0.7741	77.41%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.6176	61.76%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.8631	86.31%
Acute Oral Toxicity (c)	III	0.6761	67.61%
Estrogen receptor binding	-	0.7365	73.65%
Androgen receptor binding	-	0.6466	64.66%
Thyroid receptor binding	-	0.6040	60.40%
Glucocorticoid receptor binding	-	0.6104	61.04%
Aromatase binding	-	0.5584	55.84%
PPAR gamma	-	0.5370	53.70%
Honey bee toxicity	-	0.9033	90.33%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9669	96.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.40%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.40%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.08%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.73%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.60%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.18%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.91%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.03%	96.38%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.80%	97.21%
CHEMBL226	P30542	Adenosine A1 receptor	85.24%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	84.81%	94.73%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.30%	97.23%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.10%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.55%	91.11%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.40%	90.24%

Plants that contains it

• Epimedium brevicornu

Cross-Links

• PubChem: 5315456
• NPASS: NPC122740