2,6,6,13-Tetramethyltetracyclo[11.2.1.01,10.02,7]hexadecane-9,12-diol

Details

• Internal ID: 5f38d0f8-e9d4-4d4b-a723-25f5ee0b04d2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2,6,6,13-tetramethyltetracyclo[11.2.1.01,10.02,7]hexadecane-9,12-diol
• SMILES (Canonical): CC1(CCCC2(C1CC(C3C24CCC(C4)(C(C3)O)C)O)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CC(C3C24CCC(C4)(C(C3)O)C)O)C)C
• InChI: InChI=1S/C20H34O2/c1-17(2)6-5-7-19(4)15(17)11-14(21)13-10-16(22)18(3)8-9-20(13,19)12-18/h13-16,21-22H,5-12H2,1-4H3
• InChI Key: YQMNVINYONRZOE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.14
• H-Bond Acceptor: 2
• 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	+	0.9962	99.62%
Caco-2	+	0.6000	60.00%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5189	51.89%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.8998	89.98%
OATP1B3 inhibitior	+	0.9526	95.26%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8662	86.62%
P-glycoprotein inhibitior	-	0.9151	91.51%
P-glycoprotein substrate	-	0.8328	83.28%
CYP3A4 substrate	+	0.6240	62.40%
CYP2C9 substrate	-	0.5901	59.01%
CYP2D6 substrate	-	0.6964	69.64%
CYP3A4 inhibition	-	0.9229	92.29%
CYP2C9 inhibition	-	0.8022	80.22%
CYP2C19 inhibition	-	0.8405	84.05%
CYP2D6 inhibition	-	0.9648	96.48%
CYP1A2 inhibition	+	0.5895	58.95%
CYP2C8 inhibition	-	0.7882	78.82%
CYP inhibitory promiscuity	-	0.8975	89.75%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6140	61.40%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.6044	60.44%
Skin irritation	+	0.5652	56.52%
Skin corrosion	-	0.9386	93.86%
Ames mutagenesis	-	0.6808	68.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.5080	50.80%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6604	66.04%
skin sensitisation	-	0.5491	54.91%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6471	64.71%
Acute Oral Toxicity (c)	III	0.7705	77.05%
Estrogen receptor binding	+	0.8452	84.52%
Androgen receptor binding	+	0.6963	69.63%
Thyroid receptor binding	+	0.6309	63.09%
Glucocorticoid receptor binding	+	0.5438	54.38%
Aromatase binding	+	0.5936	59.36%
PPAR gamma	-	0.7274	72.74%
Honey bee toxicity	-	0.7621	76.21%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9544	95.44%

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	98.34%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.75%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.25%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.16%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.14%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.74%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.73%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.70%	90.17%
CHEMBL206	P03372	Estrogen receptor alpha	83.77%	97.64%
CHEMBL1937	Q92769	Histone deacetylase 2	83.73%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.32%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.23%	94.45%
CHEMBL284	P27487	Dipeptidyl peptidase IV	81.12%	95.69%
CHEMBL1871	P10275	Androgen Receptor	80.96%	96.43%

Plants that contains it

• Calceolaria thyrsiflora

Cross-Links

• PubChem: 14779643
• LOTUS: LTS0120780
• wikiData: Q105352290