2,6,6,12-Tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,4,5,7,8,10,12-heptol

Details

• Internal ID: ce760f5b-9338-46c5-a545-6d6e6057a444
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: 2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,4,5,7,8,10,12-heptol
• SMILES (Canonical): CC1(C(C(C2C1(C(CC3(CC(C4C3C(C2(C)O)CC4)(C)O)O)O)O)O)O)C
• SMILES (Isomeric): CC1(C(C(C2C1(C(CC3(CC(C4C3C(C2(C)O)CC4)(C)O)O)O)O)O)O)C
• InChI: InChI=1S/C20H34O7/c1-16(2)15(23)13(22)14-18(4,25)10-6-5-9-12(10)19(26,8-17(9,3)24)7-11(21)20(14,16)27/h9-15,21-27H,5-8H2,1-4H3
• InChI Key: IXAODJOYDZCKBG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₇
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.23045342 g/mol
• Topological Polar Surface Area (TPSA): 142.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -0.86
• H-Bond Acceptor: 7
• H-Bond Donor: 7
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9396	93.96%
Caco-2	-	0.7753	77.53%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4902	49.02%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9321	93.21%
OATP1B3 inhibitior	+	0.9461	94.61%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8821	88.21%
BSEP inhibitior	-	0.9493	94.93%
P-glycoprotein inhibitior	-	0.8556	85.56%
P-glycoprotein substrate	-	0.7516	75.16%
CYP3A4 substrate	+	0.6030	60.30%
CYP2C9 substrate	+	0.6131	61.31%
CYP2D6 substrate	-	0.7429	74.29%
CYP3A4 inhibition	-	0.9008	90.08%
CYP2C9 inhibition	-	0.8245	82.45%
CYP2C19 inhibition	-	0.8022	80.22%
CYP2D6 inhibition	-	0.9616	96.16%
CYP1A2 inhibition	-	0.6045	60.45%
CYP2C8 inhibition	-	0.8025	80.25%
CYP inhibitory promiscuity	-	0.9806	98.06%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6749	67.49%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.9131	91.31%
Skin irritation	+	0.5859	58.59%
Skin corrosion	-	0.9031	90.31%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4202	42.02%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.7103	71.03%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.6442	64.42%
Acute Oral Toxicity (c)	III	0.4352	43.52%
Estrogen receptor binding	+	0.8125	81.25%
Androgen receptor binding	+	0.6795	67.95%
Thyroid receptor binding	+	0.6947	69.47%
Glucocorticoid receptor binding	+	0.6413	64.13%
Aromatase binding	+	0.7292	72.92%
PPAR gamma	-	0.5769	57.69%
Honey bee toxicity	-	0.8541	85.41%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7100	71.00%
Fish aquatic toxicity	+	0.8580	85.80%

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	96.55%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.47%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	90.53%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.97%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.75%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.12%	92.94%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.03%	96.77%
CHEMBL1937	Q92769	Histone deacetylase 2	82.87%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.85%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.19%	97.25%
CHEMBL1871	P10275	Androgen Receptor	80.98%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.87%	91.11%
CHEMBL2581	P07339	Cathepsin D	80.85%	98.95%

Plants that contains it

• Rhododendron molle

Cross-Links

• PubChem: 73810145
• LOTUS: LTS0046020
• wikiData: Q105121999