12-(Hydroxymethyl)-6,9-dimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.012,14]tetradecan-11-ol

Details

• Internal ID: 1cf0e389-8b5d-4492-9514-3e8ba694aae3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 12-(hydroxymethyl)-6,9-dimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.012,14]tetradecan-11-ol
• InChI: InChI=1S/C20H34O2/c1-12(2)13-5-6-18(3)7-8-19(4)10-15(22)20(11-21)9-14(20)17(19)16(13)18/h12-17,21-22H,5-11H2,1-4H3
• InChI Key: ASNUGHAOSOQWKY-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: 5.20
• Atomic LogP (AlogP): 3.85
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9883	98.83%
Caco-2	+	0.5609	56.09%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.6008	60.08%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.9344	93.44%
OATP1B3 inhibitior	+	0.9287	92.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7359	73.59%
BSEP inhibitior	-	0.8415	84.15%
P-glycoprotein inhibitior	-	0.8957	89.57%
P-glycoprotein substrate	-	0.7738	77.38%
CYP3A4 substrate	+	0.5876	58.76%
CYP2C9 substrate	-	0.6248	62.48%
CYP2D6 substrate	-	0.6942	69.42%
CYP3A4 inhibition	-	0.9336	93.36%
CYP2C9 inhibition	-	0.5654	56.54%
CYP2C19 inhibition	-	0.7736	77.36%
CYP2D6 inhibition	-	0.9396	93.96%
CYP1A2 inhibition	-	0.5893	58.93%
CYP2C8 inhibition	-	0.8400	84.00%
CYP inhibitory promiscuity	-	0.8191	81.91%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6863	68.63%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.5451	54.51%
Skin irritation	-	0.6649	66.49%
Skin corrosion	-	0.9503	95.03%
Ames mutagenesis	-	0.8128	81.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.5082	50.82%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.6141	61.41%
skin sensitisation	-	0.7516	75.16%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6719	67.19%
Acute Oral Toxicity (c)	III	0.6432	64.32%
Estrogen receptor binding	+	0.8410	84.10%
Androgen receptor binding	+	0.6234	62.34%
Thyroid receptor binding	+	0.7293	72.93%
Glucocorticoid receptor binding	+	0.7349	73.49%
Aromatase binding	+	0.6473	64.73%
PPAR gamma	-	0.6482	64.82%
Honey bee toxicity	-	0.8207	82.07%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.8794	87.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	95.94%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.38%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.84%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	92.50%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.59%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.19%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	89.74%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.76%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.59%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.45%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.50%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.06%	95.89%
CHEMBL237	P41145	Kappa opioid receptor	85.74%	98.10%
CHEMBL1871	P10275	Androgen Receptor	85.16%	96.43%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.88%	92.88%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.56%	97.50%
CHEMBL259	P32245	Melanocortin receptor 4	83.30%	95.38%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.82%	92.86%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.53%	97.47%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.64%	95.58%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.24%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.14%	95.50%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	80.93%	99.00%
CHEMBL2996	Q05655	Protein kinase C delta	80.79%	97.79%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.66%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.53%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73121836
• LOTUS: LTS0253536
• wikiData: Q103816390