(2S,3S,9S)-2,6,10,10-tetramethyltricyclo[7.2.1.01,6]dodecane-2,3-diol

Details

• Internal ID: e1150d8c-088f-4483-a648-d167866e010f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (2S,3S,9S)-2,6,10,10-tetramethyltricyclo[7.2.1.01,6]dodecane-2,3-diol
• SMILES (Canonical): CC1(CC23CC1CCC2(CCC(C3(C)O)O)C)C
• SMILES (Isomeric): C[C@]1([C@H](CCC2(C13C[C@H](CC2)C(C3)(C)C)C)O)O
• InChI: InChI=1S/C16H28O2/c1-13(2)10-16-9-11(13)5-7-14(16,3)8-6-12(17)15(16,4)18/h11-12,17-18H,5-10H2,1-4H3/t11-,12-,14?,15+,16?/m0/s1
• InChI Key: CQQWRHPPLMCGOK-POIRJBCUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₂
• Molecular Weight: 252.39 g/mol
• Exact Mass: 252.208930132 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.11
• 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	+	0.7153	71.53%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5569	55.69%
OATP2B1 inhibitior	-	0.8479	84.79%
OATP1B1 inhibitior	+	0.9493	94.93%
OATP1B3 inhibitior	+	0.9592	95.92%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8821	88.21%
P-glycoprotein inhibitior	-	0.9468	94.68%
P-glycoprotein substrate	-	0.8538	85.38%
CYP3A4 substrate	+	0.5706	57.06%
CYP2C9 substrate	+	0.6091	60.91%
CYP2D6 substrate	-	0.7537	75.37%
CYP3A4 inhibition	-	0.9065	90.65%
CYP2C9 inhibition	-	0.8078	80.78%
CYP2C19 inhibition	-	0.7199	71.99%
CYP2D6 inhibition	-	0.9619	96.19%
CYP1A2 inhibition	-	0.5130	51.30%
CYP2C8 inhibition	-	0.8700	87.00%
CYP inhibitory promiscuity	-	0.9419	94.19%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6198	61.98%
Eye corrosion	-	0.9832	98.32%
Eye irritation	+	0.7295	72.95%
Skin irritation	+	0.5409	54.09%
Skin corrosion	-	0.9169	91.69%
Ames mutagenesis	-	0.7570	75.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5219	52.19%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5948	59.48%
skin sensitisation	-	0.6028	60.28%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.5458	54.58%
Acute Oral Toxicity (c)	III	0.7148	71.48%
Estrogen receptor binding	-	0.6069	60.69%
Androgen receptor binding	+	0.6097	60.97%
Thyroid receptor binding	-	0.4889	48.89%
Glucocorticoid receptor binding	-	0.5162	51.62%
Aromatase binding	+	0.5529	55.29%
PPAR gamma	-	0.7537	75.37%
Honey bee toxicity	-	0.8690	86.90%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9466	94.66%

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	91.88%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.84%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.80%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.28%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.10%	96.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.88%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.39%	91.11%
CHEMBL259	P32245	Melanocortin receptor 4	83.35%	95.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.99%	95.50%
CHEMBL1871	P10275	Androgen Receptor	81.69%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.89%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	80.02%	95.93%

Plants that contains it

• Arachis hypogaea
• Morus alba
• Silybum marianum

Cross-Links

• PubChem: 5316758
• NPASS: NPC280834