(15R)-15-propan-2-ylbicyclo[14.2.2]icosa-1(19),16(20),17-trien-2-yne-17,20-diol

Details

• Internal ID: 6c5607c0-3b7a-4f48-ad31-ece2c7e42812
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: (15R)-15-propan-2-ylbicyclo[14.2.2]icosa-1(19),16(20),17-trien-2-yne-17,20-diol
• InChI: InChI=1S/C23H34O2/c1-18(2)20-15-13-11-9-7-5-3-4-6-8-10-12-14-19-16-21(24)23(20)22(25)17-19/h16-18,20,24-25H,3-11,13,15H2,1-2H3/t20-/m1/s1
• InChI Key: QCNZNHUNPOCPGN-HXUWFJFHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₄O₂
• Molecular Weight: 342.50 g/mol
• Exact Mass: 342.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.40
• Atomic LogP (AlogP): 6.49
• 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	+	0.9873	98.73%
Caco-2	+	0.6369	63.69%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7298	72.98%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.9283	92.83%
OATP1B3 inhibitior	+	0.9578	95.78%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5305	53.05%
P-glycoprotein inhibitior	-	0.6618	66.18%
P-glycoprotein substrate	-	0.8145	81.45%
CYP3A4 substrate	-	0.5777	57.77%
CYP2C9 substrate	-	0.5759	57.59%
CYP2D6 substrate	-	0.6773	67.73%
CYP3A4 inhibition	+	0.5682	56.82%
CYP2C9 inhibition	-	0.6026	60.26%
CYP2C19 inhibition	-	0.5926	59.26%
CYP2D6 inhibition	-	0.8543	85.43%
CYP1A2 inhibition	+	0.7153	71.53%
CYP2C8 inhibition	-	0.8479	84.79%
CYP inhibitory promiscuity	-	0.5875	58.75%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7111	71.11%
Carcinogenicity (trinary)	Non-required	0.7029	70.29%
Eye corrosion	-	0.7035	70.35%
Eye irritation	-	0.9293	92.93%
Skin irritation	+	0.5342	53.42%
Skin corrosion	-	0.5270	52.70%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7639	76.39%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5395	53.95%
skin sensitisation	+	0.6007	60.07%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5287	52.87%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.9061	90.61%
Acute Oral Toxicity (c)	III	0.7719	77.19%
Estrogen receptor binding	+	0.7734	77.34%
Androgen receptor binding	+	0.7906	79.06%
Thyroid receptor binding	+	0.6429	64.29%
Glucocorticoid receptor binding	-	0.5773	57.73%
Aromatase binding	-	0.6418	64.18%
PPAR gamma	+	0.7750	77.50%
Honey bee toxicity	-	0.9640	96.40%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5134	51.34%
Fish aquatic toxicity	+	0.9682	96.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.51%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.25%	91.11%
CHEMBL5203	P33316	dUTP pyrophosphatase	91.42%	99.18%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.19%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.00%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.87%	93.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.56%	93.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.62%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.78%	95.89%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.97%	90.24%
CHEMBL3012	Q13946	Phosphodiesterase 7A	81.73%	99.29%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.29%	92.94%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.82%	97.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.80%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163105631
• LOTUS: LTS0238009
• wikiData: Q105218381