Npc300908

Details

• Internal ID: f0ec7ba7-8cbf-4d29-b53e-dc066f519236
• Taxonomy: Organoheterocyclic compounds > Dioxepanes > 1,3-dioxepanes
• IUPAC Name: [(1R,2R,4R,6R,8R,10S)-2,10-dimethyl-7,11,15-trioxapentacyclo[8.2.2.14,8.01,8.02,6]pentadecan-6-yl]methanol
• InChI: InChI=1S/C15H22O4/c1-11-3-4-13(9-17-11)12(2)5-10-6-14(12,8-16)19-15(13,7-11)18-10/h10,16H,3-9H2,1-2H3/t10-,11+,12-,13+,14+,15-/m1/s1
• InChI Key: RGGZJNLZRGIMHQ-BYGOPZEFSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.60
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• Npc300908
• UNII-YXJ027JND6
• 101401-88-1
• [(1R,2R,4R,6R,8R,10S)-2,10-dimethyl-7,11,15-trioxapentacyclo[8.2.2.14,8.01,8.02,6]pentadecan-6-yl]methanol
• CHEBI:174513
• 4A,7-EPOXY-3,8B-ETHANO-1H,5AH-CYCLOPENTA(4,5)FURO(3,2-C)PYRAN-5A-METHANOL, HEXAHYDRO-3,8A-DIMETHYL-, (3S,4AR,5AR,7R,8AR,8BR)-
• 4a,7-Epoxy-3,8b-ethano-1H,5aH-cyclopenta[4,5]furo[3,2-c]pyran-5a-methanol, hexahydro-3,8a-dimethyl-, (3S,4aR,5aR,7R,8aR,8bR)- (9CI)
• Q27294768
• 4A,7-EPOXY-3,8B-ETHANO-1H,5AH-CYCLOPENTA(4,5)FURO(3,2-C)PYRAN-5A-METHANOL, HEXAHYDRO-3,8A-DIMETHYL-, (3S-(3.ALPHA.,4A.BETA.,5A.ALPHA.,7.BETA.,8A.ALPHA.,8B.ALPHA.))-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8501	85.01%
Caco-2	+	0.8098	80.98%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6256	62.56%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.9121	91.21%
OATP1B3 inhibitior	+	0.9215	92.15%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5852	58.52%
BSEP inhibitior	-	0.7384	73.84%
P-glycoprotein inhibitior	-	0.9420	94.20%
P-glycoprotein substrate	-	0.7142	71.42%
CYP3A4 substrate	+	0.5792	57.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7793	77.93%
CYP3A4 inhibition	-	0.9069	90.69%
CYP2C9 inhibition	-	0.8401	84.01%
CYP2C19 inhibition	-	0.8006	80.06%
CYP2D6 inhibition	-	0.9397	93.97%
CYP1A2 inhibition	-	0.8671	86.71%
CYP2C8 inhibition	-	0.6969	69.69%
CYP inhibitory promiscuity	-	0.9048	90.48%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6034	60.34%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.7543	75.43%
Skin irritation	-	0.7953	79.53%
Skin corrosion	-	0.9508	95.08%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6927	69.27%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5329	53.29%
skin sensitisation	-	0.9225	92.25%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.6601	66.01%
Acute Oral Toxicity (c)	III	0.4305	43.05%
Estrogen receptor binding	-	0.7246	72.46%
Androgen receptor binding	+	0.6921	69.21%
Thyroid receptor binding	-	0.5253	52.53%
Glucocorticoid receptor binding	-	0.6422	64.22%
Aromatase binding	+	0.5297	52.97%
PPAR gamma	-	0.6326	63.26%
Honey bee toxicity	-	0.8394	83.94%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.8470	84.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.45%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.80%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.81%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.80%	91.11%
CHEMBL2039	P27338	Monoamine oxidase B	86.56%	92.51%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.18%	95.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.82%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71356032
• LOTUS: LTS0231026
• wikiData: Q27294768