[(1S,4E,7S,8E,11R)-7,11-dimethyl-7-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-4,8-dien-4-yl]methanol

Details

• Internal ID: 6970608f-71ce-457b-a8e6-6b43be9b9613
• Taxonomy: Organoheterocyclic compounds > Epoxides
• IUPAC Name: [(1S,4E,7S,8E,11R)-7,11-dimethyl-7-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-4,8-dien-4-yl]methanol
• SMILES (Canonical): CC(=CCCC1(CC=C(CCC2C(O2)(CC=C1)C)CO)C)C
• SMILES (Isomeric): CC(=CCC[C@]\1(C/C=C(\CC[C@H]2[C@](O2)(C/C=C1)C)/CO)C)C
• InChI: InChI=1S/C20H32O2/c1-16(2)7-5-11-19(3)12-6-13-20(4)18(22-20)9-8-17(15-21)10-14-19/h6-7,10,12,18,21H,5,8-9,11,13-15H2,1-4H3/b12-6+,17-10+/t18-,19+,20+/m0/s1
• InChI Key: KUZQLAIQYSJYPN-AHQZYNBHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.95
• 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	+	0.9883	98.83%
Caco-2	+	0.8805	88.05%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4417	44.17%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8943	89.43%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9450	94.50%
P-glycoprotein inhibitior	-	0.8153	81.53%
P-glycoprotein substrate	-	0.6845	68.45%
CYP3A4 substrate	+	0.5948	59.48%
CYP2C9 substrate	-	0.8004	80.04%
CYP2D6 substrate	-	0.7596	75.96%
CYP3A4 inhibition	-	0.7062	70.62%
CYP2C9 inhibition	+	0.5394	53.94%
CYP2C19 inhibition	-	0.5168	51.68%
CYP2D6 inhibition	-	0.9046	90.46%
CYP1A2 inhibition	-	0.5528	55.28%
CYP2C8 inhibition	-	0.7333	73.33%
CYP inhibitory promiscuity	-	0.7839	78.39%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6135	61.35%
Eye corrosion	-	0.9398	93.98%
Eye irritation	-	0.8406	84.06%
Skin irritation	-	0.6540	65.40%
Skin corrosion	-	0.9473	94.73%
Ames mutagenesis	-	0.5570	55.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8151	81.51%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5399	53.99%
skin sensitisation	+	0.6253	62.53%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6216	62.16%
Acute Oral Toxicity (c)	III	0.6221	62.21%
Estrogen receptor binding	+	0.5494	54.94%
Androgen receptor binding	-	0.7248	72.48%
Thyroid receptor binding	+	0.7238	72.38%
Glucocorticoid receptor binding	-	0.4842	48.42%
Aromatase binding	+	0.5440	54.40%
PPAR gamma	+	0.6253	62.53%
Honey bee toxicity	-	0.8887	88.87%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.7636	76.36%

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	97.51%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.36%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.26%	95.93%
CHEMBL2581	P07339	Cathepsin D	88.97%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.89%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.12%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.50%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.62%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.97%	97.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.49%	92.62%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.32%	95.83%
CHEMBL4208	P20618	Proteasome component C5	80.87%	90.00%
CHEMBL1871	P10275	Androgen Receptor	80.42%	96.43%

Plants that contains it

• Viburnum odoratissimum

Cross-Links

• PubChem: 162912365
• LOTUS: LTS0151396
• wikiData: Q105146424