(1S,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-ene-1,4-diol

Details

• Internal ID: 21731b15-761b-42a3-9b02-f61ba32c7d80
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1S,4S)-1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-ene-1,4-diol
• InChI: InChI=1S/C15H26O2/c1-12(2)6-5-7-13(3)15(17)10-8-14(4,16)9-11-15/h6,8,10,13,16-17H,5,7,9,11H2,1-4H3/t13-,14+,15-/m0/s1
• InChI Key: JCGJMCYVUGMULQ-ZNMIVQPWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.20
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.8075	80.75%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6345	63.45%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.9175	91.75%
OATP1B3 inhibitior	+	0.9707	97.07%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6513	65.13%
P-glycoprotein inhibitior	-	0.9670	96.70%
P-glycoprotein substrate	-	0.8951	89.51%
CYP3A4 substrate	-	0.5298	52.98%
CYP2C9 substrate	-	0.7759	77.59%
CYP2D6 substrate	-	0.7764	77.64%
CYP3A4 inhibition	-	0.7715	77.15%
CYP2C9 inhibition	-	0.8250	82.50%
CYP2C19 inhibition	-	0.7552	75.52%
CYP2D6 inhibition	-	0.9163	91.63%
CYP1A2 inhibition	-	0.8432	84.32%
CYP2C8 inhibition	-	0.9854	98.54%
CYP inhibitory promiscuity	-	0.7620	76.20%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8628	86.28%
Carcinogenicity (trinary)	Non-required	0.6462	64.62%
Eye corrosion	-	0.9481	94.81%
Eye irritation	-	0.5346	53.46%
Skin irritation	-	0.5124	51.24%
Skin corrosion	-	0.9740	97.40%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5540	55.40%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5098	50.98%
skin sensitisation	+	0.8450	84.50%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.5216	52.16%
Acute Oral Toxicity (c)	III	0.8802	88.02%
Estrogen receptor binding	-	0.8780	87.80%
Androgen receptor binding	-	0.7500	75.00%
Thyroid receptor binding	+	0.6028	60.28%
Glucocorticoid receptor binding	-	0.4899	48.99%
Aromatase binding	-	0.6980	69.80%
PPAR gamma	-	0.5823	58.23%
Honey bee toxicity	-	0.9017	90.17%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9365	93.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.18%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.77%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	94.70%	94.75%
CHEMBL2581	P07339	Cathepsin D	94.60%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.15%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	88.97%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.80%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.37%	85.30%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.96%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.34%	90.08%

Plants that contains it

• Coreocarpus arizonicus

Cross-Links

• PubChem: 14164870
• LOTUS: LTS0267065
• wikiData: Q105124799