5,12,12-Trimethyl-9-methylidene-4-oxatricyclo[8.2.0.03,5]dodecan-6-ol

Details

• Internal ID: 236f6ca8-a262-4747-bc4e-b208e6fad127
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: 5,12,12-trimethyl-9-methylidene-4-oxatricyclo[8.2.0.03,5]dodecan-6-ol
• SMILES (Canonical): CC1(CC2C1CC3C(O3)(C(CCC2=C)O)C)C
• SMILES (Isomeric): CC1(CC2C1CC3C(O3)(C(CCC2=C)O)C)C
• InChI: InChI=1S/C15H24O2/c1-9-5-6-12(16)15(4)13(17-15)7-11-10(9)8-14(11,2)3/h10-13,16H,1,5-8H2,2-4H3
• InChI Key: LPNFWWBDWLFIFV-UHFFFAOYSA-N
• Popularity: 0 references 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): 32.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.91
• 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	+	0.9890	98.90%
Caco-2	+	0.7298	72.98%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.4077	40.77%
OATP2B1 inhibitior	-	0.8499	84.99%
OATP1B1 inhibitior	+	0.8685	86.85%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8941	89.41%
P-glycoprotein inhibitior	-	0.8984	89.84%
P-glycoprotein substrate	-	0.8635	86.35%
CYP3A4 substrate	+	0.6000	60.00%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.7319	73.19%
CYP3A4 inhibition	-	0.7141	71.41%
CYP2C9 inhibition	-	0.5472	54.72%
CYP2C19 inhibition	+	0.6043	60.43%
CYP2D6 inhibition	-	0.9250	92.50%
CYP1A2 inhibition	+	0.6034	60.34%
CYP2C8 inhibition	-	0.7130	71.30%
CYP inhibitory promiscuity	-	0.9258	92.58%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5610	56.10%
Eye corrosion	-	0.9735	97.35%
Eye irritation	-	0.7431	74.31%
Skin irritation	-	0.5157	51.57%
Skin corrosion	-	0.9257	92.57%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6001	60.01%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.5943	59.43%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.5622	56.22%
Acute Oral Toxicity (c)	III	0.6902	69.02%
Estrogen receptor binding	+	0.5602	56.02%
Androgen receptor binding	-	0.6079	60.79%
Thyroid receptor binding	-	0.4872	48.72%
Glucocorticoid receptor binding	+	0.8373	83.73%
Aromatase binding	-	0.5833	58.33%
PPAR gamma	-	0.7154	71.54%
Honey bee toxicity	-	0.8637	86.37%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9131	91.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.19%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.81%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.32%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.66%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.51%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.53%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.99%	92.94%
CHEMBL1871	P10275	Androgen Receptor	83.70%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.16%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	82.76%	95.38%
CHEMBL226	P30542	Adenosine A1 receptor	81.54%	95.93%

Plants that contains it

• Sindora sumatrana

Cross-Links

• PubChem: 85119524
• LOTUS: LTS0120045
• wikiData: Q105155272