2-Methyl-5-propan-2-ylcyclohex-4-ene-1,2,3-triol

Details

• Internal ID: 0215ab7d-2928-4e4c-8f4f-cbe0b95837f2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
• IUPAC Name: 2-methyl-5-propan-2-ylcyclohex-4-ene-1,2,3-triol
• SMILES (Canonical): CC(C)C1=CC(C(C(C1)O)(C)O)O
• SMILES (Isomeric): CC(C)C1=CC(C(C(C1)O)(C)O)O
• InChI: InChI=1S/C10H18O3/c1-6(2)7-4-8(11)10(3,13)9(12)5-7/h4,6,8-9,11-13H,5H2,1-3H3
• InChI Key: RMGKQNBOGFMCHX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₃
• Molecular Weight: 186.25 g/mol
• Exact Mass: 186.125594432 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 0.45
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9645	96.45%
Caco-2	-	0.7889	78.89%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6961	69.61%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9536	95.36%
OATP1B3 inhibitior	+	0.9679	96.79%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9585	95.85%
P-glycoprotein inhibitior	-	0.9564	95.64%
P-glycoprotein substrate	-	0.8301	83.01%
CYP3A4 substrate	-	0.5921	59.21%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	-	0.7644	76.44%
CYP3A4 inhibition	-	0.8978	89.78%
CYP2C9 inhibition	-	0.7362	73.62%
CYP2C19 inhibition	-	0.7210	72.10%
CYP2D6 inhibition	-	0.9229	92.29%
CYP1A2 inhibition	-	0.8932	89.32%
CYP2C8 inhibition	-	0.9855	98.55%
CYP inhibitory promiscuity	-	0.8357	83.57%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5754	57.54%
Eye corrosion	-	0.9719	97.19%
Eye irritation	+	0.7054	70.54%
Skin irritation	-	0.5266	52.66%
Skin corrosion	-	0.7845	78.45%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6654	66.54%
Micronuclear	-	0.7541	75.41%
Hepatotoxicity	+	0.6034	60.34%
skin sensitisation	+	0.5702	57.02%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6174	61.74%
Acute Oral Toxicity (c)	III	0.6441	64.41%
Estrogen receptor binding	-	0.7618	76.18%
Androgen receptor binding	-	0.7995	79.95%
Thyroid receptor binding	-	0.6605	66.05%
Glucocorticoid receptor binding	-	0.7197	71.97%
Aromatase binding	-	0.8255	82.55%
PPAR gamma	-	0.7826	78.26%
Honey bee toxicity	-	0.9281	92.81%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.7824	78.24%

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	95.38%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.13%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.21%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	90.41%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.28%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.18%	95.89%

Plants that contains it

• Artemisia suksdorfii

Cross-Links

• PubChem: 72760563
• LOTUS: LTS0065075
• wikiData: Q105240764