4-[(4-Hydroxyphenyl)methyl]spiro[4.5]dec-1-en-8-ol

Details

• Internal ID: 5b52e7c0-2859-4c1b-a407-471871e25f4d
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 4-[(4-hydroxyphenyl)methyl]spiro[4.5]dec-1-en-8-ol
• SMILES (Canonical): C1CC2(CCC1O)C=CCC2CC3=CC=C(C=C3)O
• SMILES (Isomeric): C1CC2(CCC1O)C=CCC2CC3=CC=C(C=C3)O
• InChI: InChI=1S/C17H22O2/c18-15-5-3-13(4-6-15)12-14-2-1-9-17(14)10-7-16(19)8-11-17/h1,3-6,9,14,16,18-19H,2,7-8,10-12H2
• InChI Key: KEECJKIZFAJVIX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₂
• Molecular Weight: 258.35 g/mol
• Exact Mass: 258.161979940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.43
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6266	62.66%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6666	66.66%
OATP2B1 inhibitior	-	0.8620	86.20%
OATP1B1 inhibitior	+	0.8914	89.14%
OATP1B3 inhibitior	+	0.9259	92.59%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8292	82.92%
P-glycoprotein inhibitior	-	0.9322	93.22%
P-glycoprotein substrate	-	0.7610	76.10%
CYP3A4 substrate	+	0.5405	54.05%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	+	0.3610	36.10%
CYP3A4 inhibition	-	0.8041	80.41%
CYP2C9 inhibition	-	0.8280	82.80%
CYP2C19 inhibition	-	0.5105	51.05%
CYP2D6 inhibition	-	0.9070	90.70%
CYP1A2 inhibition	-	0.6467	64.67%
CYP2C8 inhibition	+	0.6829	68.29%
CYP inhibitory promiscuity	-	0.6301	63.01%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.4411	44.11%
Eye corrosion	-	0.9636	96.36%
Eye irritation	-	0.5560	55.60%
Skin irritation	-	0.6798	67.98%
Skin corrosion	-	0.9592	95.92%
Ames mutagenesis	-	0.7270	72.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5254	52.54%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6404	64.04%
skin sensitisation	+	0.6375	63.75%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6503	65.03%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7834	78.34%
Acute Oral Toxicity (c)	III	0.8158	81.58%
Estrogen receptor binding	+	0.6242	62.42%
Androgen receptor binding	+	0.6587	65.87%
Thyroid receptor binding	+	0.5290	52.90%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.6356	63.56%
PPAR gamma	+	0.7651	76.51%
Honey bee toxicity	-	0.8715	87.15%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.8929	89.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.33%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	93.32%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.55%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.43%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	91.57%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.16%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.91%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.29%	98.95%
CHEMBL3038469	P24941	CDK2/Cyclin A	85.96%	91.38%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.01%	89.67%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	82.79%	82.86%
CHEMBL242	Q92731	Estrogen receptor beta	81.90%	98.35%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.57%	95.89%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.27%	93.10%

Plants that contains it

• Sequoia sempervirens

Cross-Links

• PubChem: 73306849
• LOTUS: LTS0075509
• wikiData: Q105139903