[(1R,2R,6R,7S,8S,11R)-6,7-dimethyl-11-propan-2-yl-9,10-dioxatricyclo[6.2.1.02,6]undec-4-en-5-yl]methanol

Details

• Internal ID: 6fd99dbb-150d-471c-b516-f42b90fbb35b
• Taxonomy: Organoheterocyclic compounds > Dioxolanes > 1,2-dioxolanes
• IUPAC Name: [(1R,2R,6R,7S,8S,11R)-6,7-dimethyl-11-propan-2-yl-9,10-dioxatricyclo[6.2.1.02,6]undec-4-en-5-yl]methanol
• SMILES (Canonical): CC1C2C(C(C3C1(C(=CC3)CO)C)OO2)C(C)C
• SMILES (Isomeric): C[C@@H]1[C@H]2[C@H]([C@@H]([C@H]3[C@@]1(C(=CC3)CO)C)OO2)C(C)C
• InChI: InChI=1S/C15H24O3/c1-8(2)12-13-9(3)15(4)10(7-16)5-6-11(15)14(12)18-17-13/h5,8-9,11-14,16H,6-7H2,1-4H3/t9-,11+,12-,13+,14-,15+/m1/s1
• InChI Key: AWPXUZMSXIWNBY-GMYVJYGYSA-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: 2.60
• Atomic LogP (AlogP): 2.55
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9857	98.57%
Caco-2	+	0.7080	70.80%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.4606	46.06%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.8950	89.50%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.8412	84.12%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9342	93.42%
P-glycoprotein inhibitior	-	0.8918	89.18%
P-glycoprotein substrate	-	0.7155	71.55%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7880	78.80%
CYP2D6 substrate	-	0.7499	74.99%
CYP3A4 inhibition	-	0.8726	87.26%
CYP2C9 inhibition	-	0.7304	73.04%
CYP2C19 inhibition	-	0.6994	69.94%
CYP2D6 inhibition	-	0.9085	90.85%
CYP1A2 inhibition	-	0.6611	66.11%
CYP2C8 inhibition	-	0.9183	91.83%
CYP inhibitory promiscuity	-	0.5514	55.14%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.5774	57.74%
Eye corrosion	-	0.9725	97.25%
Eye irritation	-	0.8786	87.86%
Skin irritation	-	0.7049	70.49%
Skin corrosion	-	0.9296	92.96%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4830	48.30%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.6662	66.62%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6850	68.50%
Acute Oral Toxicity (c)	III	0.4874	48.74%
Estrogen receptor binding	-	0.5372	53.72%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5350	53.50%
Glucocorticoid receptor binding	-	0.5730	57.30%
Aromatase binding	-	0.5968	59.68%
PPAR gamma	-	0.6023	60.23%
Honey bee toxicity	-	0.8939	89.39%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9645	96.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.07%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.01%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.51%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.90%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.95%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	85.59%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.88%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.60%	100.00%

Plants that contains it

• Dendrobium findleyanum

Cross-Links

• PubChem: 162899458
• LOTUS: LTS0229464
• wikiData: Q104920198