15alpha-methoxy-O-methyldihydrobotrydial

Details

• Internal ID: 5723a7cd-3343-47d9-b27d-6837306ca731
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: [(1R,4S,5S,7S,8S,9R,11S,12S)-12-hydroxy-5,7-dimethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodecan-11-yl] acetate
• SMILES (Canonical): CC1CC(C2C(CC3(C2(C1C(OC3OC)OC)O)C)(C)C)OC(=O)C
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@@H]2[C@@]3([C@H]1[C@H](O[C@@H]([C@]3(CC2(C)C)C)OC)OC)O)OC(=O)C
• InChI: InChI=1S/C19H32O6/c1-10-8-12(24-11(2)20)14-17(3,4)9-18(5)16(23-7)25-15(22-6)13(10)19(14,18)21/h10,12-16,21H,8-9H2,1-7H3/t10-,12+,13-,14+,15+,16+,18-,19-/m1/s1
• InChI Key: UVJBMYJHRMQRSJ-IHFWDFRQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₆
• Molecular Weight: 356.50 g/mol
• Exact Mass: 356.21988874 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.33
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 15alpha-methoxy-O-methyldihydrobotrydial

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9452	94.52%
Caco-2	+	0.5780	57.80%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6811	68.11%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.8699	86.99%
OATP1B3 inhibitior	+	0.9121	91.21%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7866	78.66%
P-glycoprotein inhibitior	-	0.6608	66.08%
P-glycoprotein substrate	-	0.6809	68.09%
CYP3A4 substrate	+	0.6740	67.40%
CYP2C9 substrate	-	0.8114	81.14%
CYP2D6 substrate	-	0.8800	88.00%
CYP3A4 inhibition	-	0.7727	77.27%
CYP2C9 inhibition	-	0.6915	69.15%
CYP2C19 inhibition	-	0.7544	75.44%
CYP2D6 inhibition	-	0.9460	94.60%
CYP1A2 inhibition	-	0.7557	75.57%
CYP2C8 inhibition	-	0.6947	69.47%
CYP inhibitory promiscuity	-	0.9324	93.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.5811	58.11%
Eye corrosion	-	0.9847	98.47%
Eye irritation	-	0.8471	84.71%
Skin irritation	-	0.7190	71.90%
Skin corrosion	-	0.9363	93.63%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5719	57.19%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.5841	58.41%
skin sensitisation	-	0.8532	85.32%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.7390	73.90%
Acute Oral Toxicity (c)	III	0.3396	33.96%
Estrogen receptor binding	+	0.8390	83.90%
Androgen receptor binding	+	0.6178	61.78%
Thyroid receptor binding	+	0.7544	75.44%
Glucocorticoid receptor binding	+	0.5642	56.42%
Aromatase binding	+	0.5429	54.29%
PPAR gamma	+	0.6870	68.70%
Honey bee toxicity	-	0.7187	71.87%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5855	58.55%
Fish aquatic toxicity	+	0.8183	81.83%

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	96.67%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.69%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.60%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.29%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	89.48%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.39%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.34%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.30%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.59%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	81.95%	92.50%
CHEMBL5028	O14672	ADAM10	81.40%	97.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	81.01%	95.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.13%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10808197
• LOTUS: LTS0112291
• wikiData: Q77384281