Chokol G

Details

• Internal ID: 5d71126e-c260-4f7a-8572-5ffa751a8460
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: (1R,2S,3R)-3-(4-hydroxybut-1-en-2-yl)-1,2-dimethylcyclopentan-1-ol
• SMILES (Canonical): CC1C(CCC1(C)O)C(=C)CCO
• SMILES (Isomeric): C[C@H]1[C@@H](CC[C@@]1(C)O)C(=C)CCO
• InChI: InChI=1S/C11H20O2/c1-8(5-7-12)10-4-6-11(3,13)9(10)2/h9-10,12-13H,1,4-7H2,2-3H3/t9-,10-,11+/m0/s1
• InChI Key: URCGIPRBVGJSJV-GARJFASQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₂
• Molecular Weight: 184.27 g/mol
• Exact Mass: 184.146329876 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 121979-33-7
• (-)-Chokol G
• DTXSID90153453
• Cyclopentanepropanol, 3-hydroxy-2,3-dimethyl-gamma-methylene-, (1R-(1alpha,2beta,3beta))-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9883	98.83%
Caco-2	+	0.6802	68.02%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.5168	51.68%
OATP2B1 inhibitior	-	0.8453	84.53%
OATP1B1 inhibitior	+	0.9418	94.18%
OATP1B3 inhibitior	+	0.9617	96.17%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6705	67.05%
BSEP inhibitior	-	0.9546	95.46%
P-glycoprotein inhibitior	-	0.9672	96.72%
P-glycoprotein substrate	-	0.8641	86.41%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7836	78.36%
CYP2D6 substrate	-	0.7868	78.68%
CYP3A4 inhibition	-	0.8614	86.14%
CYP2C9 inhibition	-	0.8910	89.10%
CYP2C19 inhibition	-	0.8845	88.45%
CYP2D6 inhibition	-	0.9058	90.58%
CYP1A2 inhibition	-	0.8128	81.28%
CYP2C8 inhibition	-	0.8311	83.11%
CYP inhibitory promiscuity	-	0.8552	85.52%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8728	87.28%
Carcinogenicity (trinary)	Non-required	0.6496	64.96%
Eye corrosion	-	0.9706	97.06%
Eye irritation	+	0.6194	61.94%
Skin irritation	-	0.6702	67.02%
Skin corrosion	-	0.9641	96.41%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5693	56.93%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.5331	53.31%
skin sensitisation	-	0.5351	53.51%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.8355	83.55%
Estrogen receptor binding	-	0.8723	87.23%
Androgen receptor binding	-	0.7512	75.12%
Thyroid receptor binding	-	0.7674	76.74%
Glucocorticoid receptor binding	-	0.5254	52.54%
Aromatase binding	-	0.8245	82.45%
PPAR gamma	-	0.8000	80.00%
Honey bee toxicity	-	0.9249	92.49%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9219	92.19%

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	92.51%	97.25%
CHEMBL233	P35372	Mu opioid receptor	92.38%	97.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.51%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	90.46%	83.82%
CHEMBL206	P03372	Estrogen receptor alpha	89.45%	97.64%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.76%	96.61%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.16%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.86%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.23%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	82.06%	98.10%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.74%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 180087
• LOTUS: LTS0162588
• wikiData: Q83020329