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

Details

• Internal ID: 1a6de1e1-ab24-40e7-ab6b-5c758ac2f279
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1S,3R,6S,7S,8R,9R)-2,2,6,8-tetramethyltricyclo[5.3.1.03,8]undecane-3,9-diol
• SMILES (Canonical): CC1CCC2(C(C3CC1C2(C(C3)O)C)(C)C)O
• SMILES (Isomeric): C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@H](C2(C)C)C[C@H]3O)C)O
• InChI: InChI=1S/C15H26O2/c1-9-5-6-15(17)13(2,3)10-7-11(9)14(15,4)12(16)8-10/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11-,12+,14+,15+/m0/s1
• InChI Key: FIVPPSZIBGBQNB-WKKWAXIPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.58
• 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	+	0.9922	99.22%
Caco-2	+	0.6657	66.57%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.4773	47.73%
OATP2B1 inhibitior	-	0.8480	84.80%
OATP1B1 inhibitior	+	0.9647	96.47%
OATP1B3 inhibitior	+	0.9515	95.15%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8839	88.39%
P-glycoprotein inhibitior	-	0.9496	94.96%
P-glycoprotein substrate	-	0.7138	71.38%
CYP3A4 substrate	+	0.6218	62.18%
CYP2C9 substrate	-	0.5716	57.16%
CYP2D6 substrate	-	0.7359	73.59%
CYP3A4 inhibition	-	0.8913	89.13%
CYP2C9 inhibition	-	0.7477	74.77%
CYP2C19 inhibition	-	0.7874	78.74%
CYP2D6 inhibition	-	0.9565	95.65%
CYP1A2 inhibition	+	0.5157	51.57%
CYP2C8 inhibition	-	0.9107	91.07%
CYP inhibitory promiscuity	-	0.9128	91.28%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6420	64.20%
Eye corrosion	-	0.9727	97.27%
Eye irritation	-	0.4918	49.18%
Skin irritation	+	0.5164	51.64%
Skin corrosion	-	0.9095	90.95%
Ames mutagenesis	-	0.8924	89.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.6540	65.40%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5007	50.07%
skin sensitisation	-	0.5554	55.54%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8997	89.97%
Acute Oral Toxicity (c)	III	0.6480	64.80%
Estrogen receptor binding	+	0.5497	54.97%
Androgen receptor binding	-	0.4943	49.43%
Thyroid receptor binding	-	0.5976	59.76%
Glucocorticoid receptor binding	-	0.7321	73.21%
Aromatase binding	-	0.6320	63.20%
PPAR gamma	-	0.6995	69.95%
Honey bee toxicity	-	0.8709	87.09%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9225	92.25%

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	95.41%	97.25%
CHEMBL206	P03372	Estrogen receptor alpha	94.19%	97.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.81%	96.09%
CHEMBL238	Q01959	Dopamine transporter	87.84%	95.88%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.63%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.57%	97.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.06%	92.86%
CHEMBL1871	P10275	Androgen Receptor	83.01%	96.43%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.43%	82.69%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	82.24%	95.27%
CHEMBL259	P32245	Melanocortin receptor 4	80.20%	95.38%

Plants that contains it

• Pogostemon cablin

Cross-Links

• PubChem: 15484338
• LOTUS: LTS0040565
• wikiData: Q83083735