2-methyl-1-[4-methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-pyran-6-yl]but-3-en-2-ol

Details

• Internal ID: af36b293-4842-4975-805b-c8dc3736c923
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-methyl-1-[4-methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-pyran-6-yl]but-3-en-2-ol
• SMILES (Canonical): CC1=CC(OC(C1)C=C(C)C)CC(C)(C=C)O
• SMILES (Isomeric): CC1=CC(OC(C1)C=C(C)C)CC(C)(C=C)O
• InChI: InChI=1S/C15H24O2/c1-6-15(5,16)10-14-9-12(4)8-13(17-14)7-11(2)3/h6-7,9,13-14,16H,1,8,10H2,2-5H3
• InChI Key: NNCJOVBGLCRHAN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.38
• 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	+	0.9783	97.83%
Caco-2	+	0.8313	83.13%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4182	41.82%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.8966	89.66%
OATP1B3 inhibitior	+	0.9437	94.37%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7476	74.76%
P-glycoprotein inhibitior	-	0.9279	92.79%
P-glycoprotein substrate	-	0.8559	85.59%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7948	79.48%
CYP2D6 substrate	-	0.7591	75.91%
CYP3A4 inhibition	-	0.6502	65.02%
CYP2C9 inhibition	-	0.6840	68.40%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.9350	93.50%
CYP1A2 inhibition	-	0.7975	79.75%
CYP2C8 inhibition	-	0.8278	82.78%
CYP inhibitory promiscuity	-	0.8273	82.73%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6459	64.59%
Carcinogenicity (trinary)	Non-required	0.6007	60.07%
Eye corrosion	-	0.9139	91.39%
Eye irritation	+	0.6507	65.07%
Skin irritation	-	0.5221	52.21%
Skin corrosion	-	0.9282	92.82%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5248	52.48%
Micronuclear	-	0.8641	86.41%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.8115	81.15%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	+	0.5916	59.16%
Acute Oral Toxicity (c)	III	0.8533	85.33%
Estrogen receptor binding	-	0.7641	76.41%
Androgen receptor binding	-	0.6650	66.50%
Thyroid receptor binding	-	0.4917	49.17%
Glucocorticoid receptor binding	-	0.4863	48.63%
Aromatase binding	-	0.6676	66.76%
PPAR gamma	-	0.6170	61.70%
Honey bee toxicity	-	0.7841	78.41%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.4171	41.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	93.29%	94.73%
CHEMBL2581	P07339	Cathepsin D	92.96%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.72%	96.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.90%	90.93%
CHEMBL1977	P11473	Vitamin D receptor	86.84%	99.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.59%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.15%	97.25%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.98%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.11%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.59%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.40%	96.95%

Plants that contains it

• Santolina oblongifolia

Cross-Links

• PubChem: 163023373
• LOTUS: LTS0175385
• wikiData: Q105182067