(2R,3S,6R)-6-ethenyl-2,6-dimethyl-2-(4-methylpent-3-enyl)oxan-3-ol

Details

• Internal ID: e9ad1daf-3dcf-4302-a0cd-9c65685df795
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (2R,3S,6R)-6-ethenyl-2,6-dimethyl-2-(4-methylpent-3-enyl)oxan-3-ol
• SMILES (Canonical): CC(=CCCC1(C(CCC(O1)(C)C=C)O)C)C
• SMILES (Isomeric): CC(=CCC[C@@]1([C@H](CC[C@](O1)(C)C=C)O)C)C
• InChI: InChI=1S/C15H26O2/c1-6-14(4)11-9-13(16)15(5,17-14)10-7-8-12(2)3/h6,8,13,16H,1,7,9-11H2,2-5H3/t13-,14-,15+/m0/s1
• InChI Key: QHQOBRMEKGKJNF-SOUVJXGZSA-N
• Popularity: 1 reference 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): 29.50 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9800	98.00%
Caco-2	+	0.7552	75.52%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6391	63.91%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.9097	90.97%
OATP1B3 inhibitior	+	0.9486	94.86%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7463	74.63%
P-glycoprotein inhibitior	-	0.9454	94.54%
P-glycoprotein substrate	-	0.8992	89.92%
CYP3A4 substrate	+	0.5844	58.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7078	70.78%
CYP3A4 inhibition	-	0.6970	69.70%
CYP2C9 inhibition	-	0.8395	83.95%
CYP2C19 inhibition	-	0.6460	64.60%
CYP2D6 inhibition	-	0.9181	91.81%
CYP1A2 inhibition	-	0.8334	83.34%
CYP2C8 inhibition	-	0.8424	84.24%
CYP inhibitory promiscuity	-	0.8859	88.59%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8928	89.28%
Carcinogenicity (trinary)	Non-required	0.6894	68.94%
Eye corrosion	-	0.9690	96.90%
Eye irritation	-	0.5754	57.54%
Skin irritation	-	0.5534	55.34%
Skin corrosion	-	0.9370	93.70%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4149	41.49%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5274	52.74%
skin sensitisation	+	0.5901	59.01%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.6549	65.49%
Acute Oral Toxicity (c)	III	0.8396	83.96%
Estrogen receptor binding	-	0.6089	60.89%
Androgen receptor binding	-	0.8209	82.09%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.6297	62.97%
Aromatase binding	-	0.5580	55.80%
PPAR gamma	-	0.6293	62.93%
Honey bee toxicity	-	0.8110	81.10%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9073	90.73%

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	94.91%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.63%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.75%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.31%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.37%	95.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.71%	97.50%

Plants that contains it

• Asteriscus sericeus

Cross-Links

• PubChem: 153349112
• LOTUS: LTS0236650
• wikiData: Q105221085