Sinenofuranol

Details

• Internal ID: 869cd909-47b7-4401-82b6-a85b66de32ec
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: [(1S,2S,9S)-10,10-dimethyl-11-oxatricyclo[7.2.1.01,5]dodecan-2-yl]methanol
• SMILES (Canonical): CC1(C2CCCC3CCC(C3(C2)O1)CO)C
• SMILES (Isomeric): CC1([C@H]2CCCC3CC[C@H]([C@@]3(C2)O1)CO)C
• InChI: InChI=1S/C14H24O2/c1-13(2)11-5-3-4-10-6-7-12(9-15)14(10,8-11)16-13/h10-12,15H,3-9H2,1-2H3/t10?,11-,12-,14-/m0/s1
• InChI Key: YNRKDVOAXYELOW-WBGPXRNDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₂
• Molecular Weight: 224.34 g/mol
• Exact Mass: 224.177630004 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.74
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• YNRKDVOAXYELOW-WBGPXRNDSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9887	98.87%
Caco-2	+	0.6824	68.24%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.5647	56.47%
OATP2B1 inhibitior	-	0.8511	85.11%
OATP1B1 inhibitior	+	0.9093	90.93%
OATP1B3 inhibitior	+	0.9392	93.92%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9394	93.94%
P-glycoprotein inhibitior	-	0.9570	95.70%
P-glycoprotein substrate	-	0.9253	92.53%
CYP3A4 substrate	+	0.5192	51.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7129	71.29%
CYP3A4 inhibition	-	0.9774	97.74%
CYP2C9 inhibition	-	0.7138	71.38%
CYP2C19 inhibition	-	0.7234	72.34%
CYP2D6 inhibition	-	0.9157	91.57%
CYP1A2 inhibition	-	0.7741	77.41%
CYP2C8 inhibition	-	0.8374	83.74%
CYP inhibitory promiscuity	-	0.9075	90.75%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6094	60.94%
Eye corrosion	-	0.9165	91.65%
Eye irritation	+	0.7153	71.53%
Skin irritation	-	0.8104	81.04%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	-	0.6224	62.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.5618	56.18%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5292	52.92%
skin sensitisation	-	0.6325	63.25%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.7184	71.84%
Acute Oral Toxicity (c)	III	0.6893	68.93%
Estrogen receptor binding	+	0.5357	53.57%
Androgen receptor binding	-	0.7619	76.19%
Thyroid receptor binding	-	0.6329	63.29%
Glucocorticoid receptor binding	-	0.5707	57.07%
Aromatase binding	-	0.7738	77.38%
PPAR gamma	-	0.7708	77.08%
Honey bee toxicity	-	0.9563	95.63%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.6503	65.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	96.33%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.27%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.09%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.59%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.26%	96.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.90%	95.50%
CHEMBL259	P32245	Melanocortin receptor 4	84.94%	95.38%
CHEMBL206	P03372	Estrogen receptor alpha	81.68%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.57%	95.89%
CHEMBL237	P41145	Kappa opioid receptor	81.38%	98.10%

Plants that contains it

• Aquilaria malaccensis

Cross-Links

• PubChem: 91753767
• LOTUS: LTS0218817
• wikiData: Q104375743