(1R)-1-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohex-3-en-1-ol

Details

• Internal ID: e8e8e8e4-cfef-4920-b288-7dd01045558d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R)-1-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4-methylcyclohex-3-en-1-ol
• InChI: InChI=1S/C15H26O2/c1-12-7-9-15(17,10-8-12)14(3)6-4-5-13(2)11-16/h5,7,14,16-17H,4,6,8-11H2,1-3H3/b13-5+/t14-,15+/m1/s1
• InChI Key: KNGVJRHBQKQKMD-MZGVWUSBSA-N
• Popularity: 2 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: 2.70
• Atomic LogP (AlogP): 3.20
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.8434	84.34%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5424	54.24%
OATP2B1 inhibitior	-	0.8507	85.07%
OATP1B1 inhibitior	+	0.9116	91.16%
OATP1B3 inhibitior	+	0.9562	95.62%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6635	66.35%
BSEP inhibitior	-	0.7905	79.05%
P-glycoprotein inhibitior	-	0.9506	95.06%
P-glycoprotein substrate	-	0.7449	74.49%
CYP3A4 substrate	+	0.5118	51.18%
CYP2C9 substrate	-	0.7836	78.36%
CYP2D6 substrate	-	0.7868	78.68%
CYP3A4 inhibition	-	0.6093	60.93%
CYP2C9 inhibition	-	0.8170	81.70%
CYP2C19 inhibition	-	0.8288	82.88%
CYP2D6 inhibition	-	0.8779	87.79%
CYP1A2 inhibition	-	0.7937	79.37%
CYP2C8 inhibition	-	0.9208	92.08%
CYP inhibitory promiscuity	-	0.8382	83.82%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8928	89.28%
Carcinogenicity (trinary)	Non-required	0.6453	64.53%
Eye corrosion	-	0.9607	96.07%
Eye irritation	-	0.5723	57.23%
Skin irritation	-	0.7228	72.28%
Skin corrosion	-	0.9842	98.42%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6034	60.34%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5745	57.45%
skin sensitisation	+	0.6153	61.53%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6560	65.60%
Acute Oral Toxicity (c)	III	0.8818	88.18%
Estrogen receptor binding	-	0.8295	82.95%
Androgen receptor binding	-	0.6961	69.61%
Thyroid receptor binding	-	0.5151	51.51%
Glucocorticoid receptor binding	-	0.5261	52.61%
Aromatase binding	-	0.6992	69.92%
PPAR gamma	-	0.5205	52.05%
Honey bee toxicity	-	0.8923	89.23%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8188	81.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.95%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.74%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	89.07%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.43%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.34%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.81%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.68%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.26%	94.08%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.43%	93.99%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.95%	88.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.02%	93.56%

Plants that contains it

• Santalum austrocaledonicum

Cross-Links

• PubChem: 101386278
• LOTUS: LTS0017261
• wikiData: Q105143416