2,2,3,3,5,5,6,6-Octakis(3-methylbut-2-enyl)cyclohexane-1,4-diol

Details

• Internal ID: 272ce40d-9ec1-49b8-a557-3790cd8960ba
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: 2,2,3,3,5,5,6,6-octakis(3-methylbut-2-enyl)cyclohexane-1,4-diol
• SMILES (Canonical): CC(=CCC1(C(C(C(C(C1(CC=C(C)C)CC=C(C)C)O)(CC=C(C)C)CC=C(C)C)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)C
• SMILES (Isomeric): CC(=CCC1(C(C(C(C(C1(CC=C(C)C)CC=C(C)C)O)(CC=C(C)C)CC=C(C)C)(CC=C(C)C)CC=C(C)C)O)CC=C(C)C)C
• InChI: InChI=1S/C46H76O2/c1-33(2)17-25-43(26-18-34(3)4)41(47)45(29-21-37(9)10,30-22-38(11)12)46(31-23-39(13)14,32-24-40(15)16)42(48)44(43,27-19-35(5)6)28-20-36(7)8/h17-24,41-42,47-48H,25-32H2,1-16H3
• InChI Key: IJWNMWCSCWPLAH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₆O₂
• Molecular Weight: 661.10 g/mol
• Exact Mass: 660.58453166 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 14.90
• Atomic LogP (AlogP): 13.52
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	-	0.6507	65.07%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7825	78.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9521	95.21%
OATP1B3 inhibitior	+	0.9461	94.61%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9488	94.88%
P-glycoprotein inhibitior	+	0.6297	62.97%
P-glycoprotein substrate	-	0.9562	95.62%
CYP3A4 substrate	-	0.6640	66.40%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.7214	72.14%
CYP3A4 inhibition	-	0.7291	72.91%
CYP2C9 inhibition	-	0.6545	65.45%
CYP2C19 inhibition	-	0.5130	51.30%
CYP2D6 inhibition	-	0.8933	89.33%
CYP1A2 inhibition	-	0.8958	89.58%
CYP2C8 inhibition	-	0.9777	97.77%
CYP inhibitory promiscuity	+	0.5469	54.69%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7841	78.41%
Carcinogenicity (trinary)	Non-required	0.6768	67.68%
Eye corrosion	-	0.8997	89.97%
Eye irritation	-	0.6902	69.02%
Skin irritation	-	0.5559	55.59%
Skin corrosion	-	0.8871	88.71%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8325	83.25%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5356	53.56%
skin sensitisation	+	0.8013	80.13%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.7366	73.66%
Acute Oral Toxicity (c)	III	0.7327	73.27%
Estrogen receptor binding	+	0.7996	79.96%
Androgen receptor binding	+	0.5399	53.99%
Thyroid receptor binding	+	0.6800	68.00%
Glucocorticoid receptor binding	+	0.5865	58.65%
Aromatase binding	+	0.6850	68.50%
PPAR gamma	+	0.7741	77.41%
Honey bee toxicity	-	0.8804	88.04%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9842	98.42%

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	89.53%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.62%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.64%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.57%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.29%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	80.38%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163192545
• LOTUS: LTS0009122
• wikiData: Q105114186