(1S,5R,6R,9S)-3,3,6,10-tetramethyl-12-oxatricyclo[7.2.1.01,5]dodec-10-en-5-ol

Details

• Internal ID: 70f71945-4798-4e2e-8bb8-b17a5db94619
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1S,5R,6R,9S)-3,3,6,10-tetramethyl-12-oxatricyclo[7.2.1.01,5]dodec-10-en-5-ol
• SMILES (Canonical): CC1CCC2C(=CC3(C1(CC(C3)(C)C)O)O2)C
• SMILES (Isomeric): C[C@@H]1CC[C@H]2C(=C[C@@]3([C@]1(CC(C3)(C)C)O)O2)C
• InChI: InChI=1S/C15H24O2/c1-10-7-14-8-13(3,4)9-15(14,16)11(2)5-6-12(10)17-14/h7,11-12,16H,5-6,8-9H2,1-4H3/t11-,12+,14-,15-/m1/s1
• InChI Key: KTUDICJUCCREHW-AYRXBEOTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.05
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.8354	83.54%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4514	45.14%
OATP2B1 inhibitior	-	0.8465	84.65%
OATP1B1 inhibitior	+	0.9222	92.22%
OATP1B3 inhibitior	+	0.9590	95.90%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9278	92.78%
P-glycoprotein inhibitior	-	0.9571	95.71%
P-glycoprotein substrate	-	0.7962	79.62%
CYP3A4 substrate	+	0.5253	52.53%
CYP2C9 substrate	-	0.7735	77.35%
CYP2D6 substrate	-	0.7659	76.59%
CYP3A4 inhibition	-	0.7441	74.41%
CYP2C9 inhibition	-	0.7502	75.02%
CYP2C19 inhibition	-	0.5504	55.04%
CYP2D6 inhibition	-	0.9292	92.92%
CYP1A2 inhibition	+	0.5224	52.24%
CYP2C8 inhibition	-	0.7947	79.47%
CYP inhibitory promiscuity	-	0.8264	82.64%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5429	54.29%
Eye corrosion	-	0.9802	98.02%
Eye irritation	-	0.5706	57.06%
Skin irritation	+	0.5320	53.20%
Skin corrosion	-	0.9280	92.80%
Ames mutagenesis	-	0.6870	68.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4140	41.40%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.5942	59.42%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6370	63.70%
Estrogen receptor binding	-	0.7142	71.42%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5148	51.48%
Glucocorticoid receptor binding	-	0.6992	69.92%
Aromatase binding	-	0.6440	64.40%
PPAR gamma	-	0.7052	70.52%
Honey bee toxicity	-	0.9538	95.38%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.8884	88.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	96.37%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.23%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.16%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.66%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.99%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.80%	95.56%
CHEMBL2581	P07339	Cathepsin D	82.54%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.32%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.18%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.24%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73347656
• LOTUS: LTS0045347
• wikiData: Q105145969