3,7,7-Trimethyl-12-oxatetracyclo[8.3.0.01,3.05,9]tridec-9-ene-4,13-diol

Details

• Internal ID: 84d8187b-ecf1-45ca-bfe4-4011d947503a
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: 3,7,7-trimethyl-12-oxatetracyclo[8.3.0.01,3.05,9]tridec-9-ene-4,13-diol
• SMILES (Canonical): CC1(CC2C(C3(CC34C(OCC4=C2C1)O)C)O)C
• SMILES (Isomeric): CC1(CC2C(C3(CC34C(OCC4=C2C1)O)C)O)C
• InChI: InChI=1S/C15H22O3/c1-13(2)4-8-9(5-13)11(16)14(3)7-15(14)10(8)6-18-12(15)17/h9,11-12,16-17H,4-7H2,1-3H3
• InChI Key: MWBPPOIDRUZPHP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.84
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.5762	57.62%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6779	67.79%
OATP2B1 inhibitior	-	0.8460	84.60%
OATP1B1 inhibitior	+	0.8969	89.69%
OATP1B3 inhibitior	+	0.9585	95.85%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7324	73.24%
P-glycoprotein inhibitior	-	0.9179	91.79%
P-glycoprotein substrate	-	0.7686	76.86%
CYP3A4 substrate	+	0.5360	53.60%
CYP2C9 substrate	-	0.6110	61.10%
CYP2D6 substrate	-	0.7772	77.72%
CYP3A4 inhibition	-	0.6937	69.37%
CYP2C9 inhibition	-	0.6954	69.54%
CYP2C19 inhibition	-	0.7435	74.35%
CYP2D6 inhibition	-	0.9093	90.93%
CYP1A2 inhibition	-	0.5560	55.60%
CYP2C8 inhibition	-	0.7972	79.72%
CYP inhibitory promiscuity	-	0.5441	54.41%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5554	55.54%
Eye corrosion	-	0.9829	98.29%
Eye irritation	-	0.7435	74.35%
Skin irritation	-	0.6546	65.46%
Skin corrosion	-	0.9378	93.78%
Ames mutagenesis	+	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6420	64.20%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.6859	68.59%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5738	57.38%
Acute Oral Toxicity (c)	III	0.5522	55.22%
Estrogen receptor binding	-	0.6950	69.50%
Androgen receptor binding	+	0.6263	62.63%
Thyroid receptor binding	-	0.5627	56.27%
Glucocorticoid receptor binding	-	0.5076	50.76%
Aromatase binding	+	0.5239	52.39%
PPAR gamma	-	0.6202	62.02%
Honey bee toxicity	-	0.8975	89.75%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9959	99.59%

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	97.36%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.72%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	90.27%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.97%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.96%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.52%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.35%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.54%	90.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.40%	96.77%
CHEMBL2581	P07339	Cathepsin D	83.36%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14544238
• LOTUS: LTS0163207
• wikiData: Q105173495