1,5,11,11-Tetramethyltricyclo[6.2.1.02,6]undec-2-ene-5,8-diol

Details

• Internal ID: b1e9c73e-f17d-4407-97a7-fc31c03e214b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2-ene-5,8-diol
• SMILES (Canonical): CC1(C2(CCC1(CC3C2=CCC3(C)O)O)C)C
• SMILES (Isomeric): CC1(C2(CCC1(CC3C2=CCC3(C)O)O)C)C
• InChI: InChI=1S/C15H24O2/c1-12(2)13(3)7-8-15(12,17)9-11-10(13)5-6-14(11,4)16/h5,11,16-17H,6-9H2,1-4H3
• InChI Key: CACULIXBSFBBKT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.64
• 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	+	0.9970	99.70%
Caco-2	+	0.7970	79.70%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5282	52.82%
OATP2B1 inhibitior	-	0.8453	84.53%
OATP1B1 inhibitior	+	0.9480	94.80%
OATP1B3 inhibitior	+	0.9720	97.20%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7991	79.91%
P-glycoprotein inhibitior	-	0.9628	96.28%
P-glycoprotein substrate	-	0.9015	90.15%
CYP3A4 substrate	-	0.5189	51.89%
CYP2C9 substrate	-	0.5618	56.18%
CYP2D6 substrate	-	0.7745	77.45%
CYP3A4 inhibition	-	0.8970	89.70%
CYP2C9 inhibition	-	0.8243	82.43%
CYP2C19 inhibition	-	0.7989	79.89%
CYP2D6 inhibition	-	0.9342	93.42%
CYP1A2 inhibition	-	0.6915	69.15%
CYP2C8 inhibition	-	0.8813	88.13%
CYP inhibitory promiscuity	-	0.7503	75.03%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5529	55.29%
Eye corrosion	-	0.9869	98.69%
Eye irritation	+	0.7161	71.61%
Skin irritation	+	0.6358	63.58%
Skin corrosion	-	0.9541	95.41%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5496	54.96%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5449	54.49%
skin sensitisation	+	0.5353	53.53%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.7591	75.91%
Acute Oral Toxicity (c)	III	0.7275	72.75%
Estrogen receptor binding	-	0.7061	70.61%
Androgen receptor binding	+	0.5534	55.34%
Thyroid receptor binding	-	0.6182	61.82%
Glucocorticoid receptor binding	-	0.7327	73.27%
Aromatase binding	-	0.4887	48.87%
PPAR gamma	-	0.8316	83.16%
Honey bee toxicity	-	0.9390	93.90%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9754	97.54%

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	95.29%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.13%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.59%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	90.01%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.53%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.68%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.08%	100.00%
CHEMBL4208	P20618	Proteasome component C5	80.89%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.25%	90.24%

Plants that contains it

• Atractylodes lancea
• Miliusa balansae

Cross-Links

• PubChem: 162932288
• LOTUS: LTS0189277
• wikiData: Q105351325