2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-diene-7,8-diol

Details

• Internal ID: 3f1e8ccf-03ac-4c69-9c52-5c6188e1325d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1R,2R,7aR)-1,4,4,7a-tetramethyl-2,5-dihydroindene-1,2-diol
• InChI: InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)9(11)8-10(14)13(12,4)15/h5,7-8,10,14-15H,6H2,1-4H3/t10-,12-,13+/m1/s1
• InChI Key: SKBCVUCDJRKPAH-RTXFEEFZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₂
• Molecular Weight: 208.30 g/mol
• Exact Mass: 208.146329876 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEBI:184196
• DTXSID201134933
• (1R,2R,7aR)-1,4,4,7a-tetramethyl-2,5-dihydroindene-1,2-diol
• 2,4,5,7a-Tetrahydro-1,4,4,7a-tetramethyl-1H-indene-1,2-diol, 9CI
• 1H-Indene-1,2-diol, 2,4,5,7a-tetrahydro-1,4,4,7a-tetramethyl-, [1R-(1alpha,2beta,7abeta)]-
• 99901-24-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.8485	84.85%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4703	47.03%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.9364	93.64%
OATP1B3 inhibitior	+	0.9620	96.20%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9356	93.56%
P-glycoprotein inhibitior	-	0.9559	95.59%
P-glycoprotein substrate	-	0.8690	86.90%
CYP3A4 substrate	-	0.5405	54.05%
CYP2C9 substrate	-	0.5928	59.28%
CYP2D6 substrate	-	0.7727	77.27%
CYP3A4 inhibition	-	0.7775	77.75%
CYP2C9 inhibition	-	0.7714	77.14%
CYP2C19 inhibition	-	0.7980	79.80%
CYP2D6 inhibition	-	0.8881	88.81%
CYP1A2 inhibition	-	0.6602	66.02%
CYP2C8 inhibition	-	0.9390	93.90%
CYP inhibitory promiscuity	-	0.5447	54.47%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8724	87.24%
Carcinogenicity (trinary)	Non-required	0.4551	45.51%
Eye corrosion	-	0.9686	96.86%
Eye irritation	-	0.6379	63.79%
Skin irritation	+	0.5156	51.56%
Skin corrosion	-	0.8605	86.05%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7657	76.57%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.6051	60.51%
skin sensitisation	+	0.6972	69.72%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.5958	59.58%
Acute Oral Toxicity (c)	III	0.6892	68.92%
Estrogen receptor binding	-	0.7898	78.98%
Androgen receptor binding	+	0.5302	53.02%
Thyroid receptor binding	-	0.7641	76.41%
Glucocorticoid receptor binding	-	0.8262	82.62%
Aromatase binding	-	0.5713	57.13%
PPAR gamma	-	0.7866	78.66%
Honey bee toxicity	-	0.9011	90.11%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9314	93.14%

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	94.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.91%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	89.64%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.09%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.72%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	83.81%	83.82%
CHEMBL4208	P20618	Proteasome component C5	81.32%	90.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.22%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.75%	95.89%

Plants that contains it

• Cydonia oblonga

Cross-Links

• PubChem: 131752035
• LOTUS: LTS0102287
• wikiData: Q105254707