9-(2,2-Dimethyl-6-methylidenecyclohexyl)-3,7-dimethylnona-2,5-diene-1,7-diol

Details

• Internal ID: 7cd5d249-a046-4580-b082-26fc55efab08
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Retinoids
• IUPAC Name: 9-(2,2-dimethyl-6-methylidenecyclohexyl)-3,7-dimethylnona-2,5-diene-1,7-diol
• SMILES (Canonical): CC(=CCO)CC=CC(C)(CCC1C(=C)CCCC1(C)C)O
• SMILES (Isomeric): CC(=CCO)CC=CC(C)(CCC1C(=C)CCCC1(C)C)O
• InChI: InChI=1S/C20H34O2/c1-16(11-15-21)8-6-13-20(5,22)14-10-18-17(2)9-7-12-19(18,3)4/h6,11,13,18,21-22H,2,7-10,12,14-15H2,1,3-5H3
• InChI Key: IFYHZMXZXXZREG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.79
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9892	98.92%
Caco-2	+	0.6745	67.45%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5040	50.40%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.7614	76.14%
OATP1B3 inhibitior	+	0.9310	93.10%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6593	65.93%
BSEP inhibitior	+	0.6808	68.08%
P-glycoprotein inhibitior	-	0.8327	83.27%
P-glycoprotein substrate	-	0.7886	78.86%
CYP3A4 substrate	+	0.5910	59.10%
CYP2C9 substrate	-	0.7695	76.95%
CYP2D6 substrate	-	0.8102	81.02%
CYP3A4 inhibition	-	0.5803	58.03%
CYP2C9 inhibition	-	0.8400	84.00%
CYP2C19 inhibition	-	0.8466	84.66%
CYP2D6 inhibition	-	0.9026	90.26%
CYP1A2 inhibition	-	0.8407	84.07%
CYP2C8 inhibition	-	0.5572	55.72%
CYP inhibitory promiscuity	-	0.6961	69.61%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.6729	67.29%
Eye corrosion	-	0.9591	95.91%
Eye irritation	-	0.9104	91.04%
Skin irritation	-	0.7008	70.08%
Skin corrosion	-	0.9798	97.98%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6483	64.83%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.6958	69.58%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.7505	75.05%
Acute Oral Toxicity (c)	III	0.8712	87.12%
Estrogen receptor binding	-	0.6300	63.00%
Androgen receptor binding	-	0.7179	71.79%
Thyroid receptor binding	+	0.6847	68.47%
Glucocorticoid receptor binding	+	0.7139	71.39%
Aromatase binding	-	0.5339	53.39%
PPAR gamma	+	0.5905	59.05%
Honey bee toxicity	-	0.8876	88.76%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9671	96.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.28%	97.25%
CHEMBL1977	P11473	Vitamin D receptor	95.24%	99.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.05%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	94.88%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.90%	97.09%
CHEMBL233	P35372	Mu opioid receptor	89.31%	97.93%
CHEMBL4040	P28482	MAP kinase ERK2	88.80%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.62%	100.00%
CHEMBL325	Q13547	Histone deacetylase 1	87.60%	95.92%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.76%	95.50%
CHEMBL1871	P10275	Androgen Receptor	83.72%	96.43%
CHEMBL3401	O75469	Pregnane X receptor	82.41%	94.73%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.88%	91.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.04%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	80.78%	95.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.13%	96.09%

Plants that contains it

• Bellardia trixago

Cross-Links

• PubChem: 163055305
• LOTUS: LTS0075912
• wikiData: Q105112460