5-(2-Hydroxy-6,10-dimethylundeca-5,9-dien-2-yl)-2-methylcyclohex-2-en-1-ol

Details

• Internal ID: b1e5768d-11b9-4828-b906-e972c98cc712
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 5-(2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl)-2-methylcyclohex-2-en-1-ol
• SMILES (Canonical): CC1=CCC(CC1O)C(C)(CCC=C(C)CCC=C(C)C)O
• SMILES (Isomeric): CC1=CCC(CC1O)C(C)(CCC=C(C)CCC=C(C)C)O
• InChI: InChI=1S/C20H34O2/c1-15(2)8-6-9-16(3)10-7-13-20(5,22)18-12-11-17(4)19(21)14-18/h8,10-11,18-19,21-22H,6-7,9,12-14H2,1-5H3
• InChI Key: FHCCVBIVOLVOIX-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): 4.93
• 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	+	0.9945	99.45%
Caco-2	+	0.5191	51.91%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6677	66.77%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.9238	92.38%
OATP1B3 inhibitior	+	0.9681	96.81%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7351	73.51%
P-glycoprotein inhibitior	-	0.8216	82.16%
P-glycoprotein substrate	-	0.7320	73.20%
CYP3A4 substrate	+	0.5255	52.55%
CYP2C9 substrate	-	0.6069	60.69%
CYP2D6 substrate	-	0.7450	74.50%
CYP3A4 inhibition	-	0.7572	75.72%
CYP2C9 inhibition	-	0.8783	87.83%
CYP2C19 inhibition	-	0.7990	79.90%
CYP2D6 inhibition	-	0.9214	92.14%
CYP1A2 inhibition	-	0.8712	87.12%
CYP2C8 inhibition	-	0.7709	77.09%
CYP inhibitory promiscuity	-	0.7216	72.16%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8828	88.28%
Carcinogenicity (trinary)	Non-required	0.6575	65.75%
Eye corrosion	-	0.9696	96.96%
Eye irritation	-	0.8964	89.64%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9741	97.41%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5836	58.36%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	+	0.8103	81.03%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7320	73.20%
Acute Oral Toxicity (c)	III	0.8279	82.79%
Estrogen receptor binding	-	0.6514	65.14%
Androgen receptor binding	-	0.7730	77.30%
Thyroid receptor binding	+	0.6140	61.40%
Glucocorticoid receptor binding	+	0.6218	62.18%
Aromatase binding	+	0.5473	54.73%
PPAR gamma	+	0.8007	80.07%
Honey bee toxicity	-	0.8340	83.40%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9650	96.50%

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	96.49%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	92.51%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.14%	97.21%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.97%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.43%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.88%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.47%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.17%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.05%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.68%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.29%	99.17%

Plants that contains it

• Croton eluteria

Cross-Links

• PubChem: 73042918
• LOTUS: LTS0060774
• wikiData: Q104995172