5,8-Dimethyl-2-propan-2-yl-11,12-dioxatricyclo[5.3.2.01,5]dodec-8-en-10-ol

Details

• Internal ID: 54c71af0-2cfc-4dc6-b29b-671df0f33721
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: 5,8-dimethyl-2-propan-2-yl-11,12-dioxatricyclo[5.3.2.01,5]dodec-8-en-10-ol
• SMILES (Canonical): CC1=CC(C23C(CCC2(CC1OO3)C)C(C)C)O
• SMILES (Isomeric): CC1=CC(C23C(CCC2(CC1OO3)C)C(C)C)O
• InChI: InChI=1S/C15H24O3/c1-9(2)11-5-6-14(4)8-12-10(3)7-13(16)15(11,14)18-17-12/h7,9,11-13,16H,5-6,8H2,1-4H3
• InChI Key: NHDWUKKPQOYOFD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 3
• 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	+	0.9798	97.98%
Caco-2	+	0.7995	79.95%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4849	48.49%
OATP2B1 inhibitior	-	0.8500	85.00%
OATP1B1 inhibitior	+	0.8957	89.57%
OATP1B3 inhibitior	+	0.9583	95.83%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.9392	93.92%
P-glycoprotein inhibitior	-	0.9054	90.54%
P-glycoprotein substrate	-	0.7481	74.81%
CYP3A4 substrate	+	0.5655	56.55%
CYP2C9 substrate	-	0.8021	80.21%
CYP2D6 substrate	-	0.7093	70.93%
CYP3A4 inhibition	-	0.9319	93.19%
CYP2C9 inhibition	-	0.8060	80.60%
CYP2C19 inhibition	-	0.7763	77.63%
CYP2D6 inhibition	-	0.9205	92.05%
CYP1A2 inhibition	-	0.5222	52.22%
CYP2C8 inhibition	-	0.7663	76.63%
CYP inhibitory promiscuity	-	0.9111	91.11%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5853	58.53%
Eye corrosion	-	0.9796	97.96%
Eye irritation	-	0.8728	87.28%
Skin irritation	-	0.5870	58.70%
Skin corrosion	-	0.9205	92.05%
Ames mutagenesis	-	0.6737	67.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4479	44.79%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5846	58.46%
skin sensitisation	-	0.6678	66.78%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6258	62.58%
Acute Oral Toxicity (c)	III	0.4698	46.98%
Estrogen receptor binding	+	0.6440	64.40%
Androgen receptor binding	+	0.5548	55.48%
Thyroid receptor binding	+	0.5939	59.39%
Glucocorticoid receptor binding	-	0.6038	60.38%
Aromatase binding	-	0.5849	58.49%
PPAR gamma	-	0.5513	55.13%
Honey bee toxicity	-	0.8756	87.56%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.8596	85.96%

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	91.28%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.05%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.80%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.19%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.54%	97.14%
CHEMBL1937	Q92769	Histone deacetylase 2	85.33%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.16%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.67%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.07%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.03%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.63%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	81.54%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.55%	100.00%

Plants that contains it

• Rosa rugosa

Cross-Links

• PubChem: 74022541
• LOTUS: LTS0273383
• wikiData: Q105179329