(1R,4R,5R,8R,12S,14S)-4,12-dimethyl-5-propan-2-yl-13-oxapentacyclo[10.2.2.01,9.04,8.09,11]hexadecan-14-ol

Details

• Internal ID: aef61c6e-b90a-4d40-a2cf-f2e4fd66b7ff
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1R,4R,5R,8R,12S,14S)-4,12-dimethyl-5-propan-2-yl-13-oxapentacyclo[10.2.2.01,9.04,8.09,11]hexadecan-14-ol
• InChI: InChI=1S/C20H32O2/c1-12(2)13-5-6-14-17(13,3)7-9-19-10-8-18(4,22-16(19)21)15-11-20(14,15)19/h12-16,21H,5-11H2,1-4H3/t13-,14-,15?,16+,17-,18+,19+,20?/m1/s1
• InChI Key: YXISMHSDQDBDPG-KDHLVFKCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.36
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9810	98.10%
Caco-2	+	0.6424	64.24%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5886	58.86%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.9246	92.46%
OATP1B3 inhibitior	+	0.9117	91.17%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9092	90.92%
P-glycoprotein inhibitior	-	0.8720	87.20%
P-glycoprotein substrate	-	0.7832	78.32%
CYP3A4 substrate	+	0.6051	60.51%
CYP2C9 substrate	-	0.6070	60.70%
CYP2D6 substrate	-	0.7666	76.66%
CYP3A4 inhibition	-	0.8684	86.84%
CYP2C9 inhibition	-	0.7295	72.95%
CYP2C19 inhibition	-	0.6698	66.98%
CYP2D6 inhibition	-	0.9526	95.26%
CYP1A2 inhibition	-	0.6615	66.15%
CYP2C8 inhibition	-	0.8729	87.29%
CYP inhibitory promiscuity	-	0.9575	95.75%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6769	67.69%
Eye corrosion	-	0.9821	98.21%
Eye irritation	-	0.7734	77.34%
Skin irritation	-	0.5781	57.81%
Skin corrosion	-	0.9052	90.52%
Ames mutagenesis	-	0.5950	59.50%
Human Ether-a-go-go-Related Gene inhibition	-	0.6303	63.03%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5649	56.49%
skin sensitisation	-	0.6779	67.79%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8000	80.00%
Acute Oral Toxicity (c)	III	0.6660	66.60%
Estrogen receptor binding	+	0.8570	85.70%
Androgen receptor binding	+	0.7072	70.72%
Thyroid receptor binding	+	0.7347	73.47%
Glucocorticoid receptor binding	+	0.6591	65.91%
Aromatase binding	+	0.6733	67.33%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.7019	70.19%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9252	92.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.89%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.39%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.68%	96.09%
CHEMBL259	P32245	Melanocortin receptor 4	92.78%	95.38%
CHEMBL204	P00734	Thrombin	92.42%	96.01%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.03%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.15%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	87.77%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.07%	82.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.96%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.97%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.75%	97.09%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	85.17%	95.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.87%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.19%	95.71%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	83.33%	87.16%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	83.30%	95.36%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.31%	99.18%
CHEMBL226	P30542	Adenosine A1 receptor	82.05%	95.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.67%	96.77%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.66%	99.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.30%	95.50%
CHEMBL4073	P09237	Matrix metalloproteinase 7	81.19%	97.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.65%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.03%	97.47%

Plants that contains it

• Azorella cryptantha

Cross-Links

• PubChem: 163193846
• LOTUS: LTS0061260
• wikiData: Q105367722