(1S,3S,6R,7R,8S,9R,10S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecane-3,9,10-triol

Details

• Internal ID: f8ebaa88-2b6b-4013-80a4-570609374b6e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1S,3S,6R,7R,8S,9R,10S)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecane-3,9,10-triol
• SMILES (Canonical): CC1CCC2(C(C3CC1C2(C(C3O)O)C)(C)C)O
• SMILES (Isomeric): C[C@@H]1CC[C@]2([C@]3([C@@H]1C[C@@H](C2(C)C)[C@@H]([C@@H]3O)O)C)O
• InChI: InChI=1S/C15H26O3/c1-8-5-6-15(18)13(2,3)10-7-9(8)14(15,4)12(17)11(10)16/h8-12,16-18H,5-7H2,1-4H3/t8-,9-,10-,11+,12+,14+,15+/m1/s1
• InChI Key: OGLPQGWESBEIDG-OSNNCWLISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9772	97.72%
Caco-2	-	0.6698	66.98%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5963	59.63%
OATP2B1 inhibitior	-	0.8486	84.86%
OATP1B1 inhibitior	+	0.9532	95.32%
OATP1B3 inhibitior	+	0.9558	95.58%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8915	89.15%
P-glycoprotein inhibitior	-	0.9383	93.83%
P-glycoprotein substrate	-	0.8033	80.33%
CYP3A4 substrate	+	0.5885	58.85%
CYP2C9 substrate	+	0.6107	61.07%
CYP2D6 substrate	-	0.7556	75.56%
CYP3A4 inhibition	-	0.8877	88.77%
CYP2C9 inhibition	-	0.7969	79.69%
CYP2C19 inhibition	-	0.7789	77.89%
CYP2D6 inhibition	-	0.9611	96.11%
CYP1A2 inhibition	-	0.7288	72.88%
CYP2C8 inhibition	-	0.9623	96.23%
CYP inhibitory promiscuity	-	0.9648	96.48%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6530	65.30%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.6524	65.24%
Skin irritation	+	0.5182	51.82%
Skin corrosion	-	0.8980	89.80%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7209	72.09%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5186	51.86%
skin sensitisation	-	0.6576	65.76%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7689	76.89%
Acute Oral Toxicity (c)	III	0.6205	62.05%
Estrogen receptor binding	-	0.6156	61.56%
Androgen receptor binding	+	0.5598	55.98%
Thyroid receptor binding	-	0.5823	58.23%
Glucocorticoid receptor binding	-	0.6639	66.39%
Aromatase binding	-	0.6766	67.66%
PPAR gamma	-	0.6894	68.94%
Honey bee toxicity	-	0.9056	90.56%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.7300	73.00%
Fish aquatic toxicity	+	0.9378	93.78%

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	97.38%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.87%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.37%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.20%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.10%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.05%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.70%	97.09%
CHEMBL1871	P10275	Androgen Receptor	84.67%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.36%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.39%	95.89%
CHEMBL1902	P62942	FK506-binding protein 1A	81.14%	97.05%
CHEMBL2581	P07339	Cathepsin D	80.01%	98.95%

Plants that contains it

• Pogostemon cablin

Cross-Links

• PubChem: 162856871
• LOTUS: LTS0202136
• wikiData: Q105191694