(1R,2S,3S,4R,6S,8S,10S,13R,14R,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-2,3,4,6,14,16-hexol

Details

• Internal ID: 8786e361-f269-49c7-9868-731736053aed
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1R,2S,3S,4R,6S,8S,10S,13R,14R,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-2,3,4,6,14,16-hexol
• InChI: InChI=1S/C20H32O6/c1-9-10-5-6-11-14(22)19(10,8-18(11,4)25)15(23)16(24)20(26)12(9)7-13(21)17(20,2)3/h10-16,21-26H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14+,15+,16-,18+,19+,20-/m0/s1
• InChI Key: SGKHELIEPNTHJY-SOISDKTNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₆
• Molecular Weight: 368.50 g/mol
• Exact Mass: 368.21988874 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.06
• H-Bond Acceptor: 6
• H-Bond Donor: 6
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9673	96.73%
Caco-2	-	0.7825	78.25%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4628	46.28%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.8992	89.92%
OATP1B3 inhibitior	+	0.8608	86.08%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7321	73.21%
BSEP inhibitior	-	0.9263	92.63%
P-glycoprotein inhibitior	-	0.8357	83.57%
P-glycoprotein substrate	-	0.6180	61.80%
CYP3A4 substrate	+	0.6374	63.74%
CYP2C9 substrate	+	0.5875	58.75%
CYP2D6 substrate	-	0.7710	77.10%
CYP3A4 inhibition	-	0.8768	87.68%
CYP2C9 inhibition	-	0.6451	64.51%
CYP2C19 inhibition	-	0.6716	67.16%
CYP2D6 inhibition	-	0.9377	93.77%
CYP1A2 inhibition	-	0.7479	74.79%
CYP2C8 inhibition	-	0.7468	74.68%
CYP inhibitory promiscuity	-	0.9296	92.96%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6533	65.33%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9285	92.85%
Skin irritation	+	0.5448	54.48%
Skin corrosion	-	0.9260	92.60%
Ames mutagenesis	-	0.7228	72.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.4079	40.79%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.6013	60.13%
skin sensitisation	-	0.6908	69.08%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.4897	48.97%
Acute Oral Toxicity (c)	I	0.5019	50.19%
Estrogen receptor binding	+	0.7555	75.55%
Androgen receptor binding	+	0.6819	68.19%
Thyroid receptor binding	+	0.6525	65.25%
Glucocorticoid receptor binding	+	0.7946	79.46%
Aromatase binding	+	0.6928	69.28%
PPAR gamma	-	0.5232	52.32%
Honey bee toxicity	-	0.7916	79.16%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9873	98.73%

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	94.18%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.03%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.81%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.85%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.08%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.67%	97.09%
CHEMBL1871	P10275	Androgen Receptor	86.65%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.07%	95.89%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	83.58%	95.42%
CHEMBL2996	Q05655	Protein kinase C delta	83.46%	97.79%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.92%	91.11%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.53%	86.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.13%	93.03%

Plants that contains it

• Kalmia latifolia

Cross-Links

• PubChem: 139597063
• LOTUS: LTS0178279
• wikiData: Q105252380