7,11,11-Trimethyl-2-methylidene-4-oxatricyclo[8.2.0.03,5]dodec-6-ene

Details

• Internal ID: 85d4aef3-249f-4534-83cb-b7c1b81a9550
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 7,11,11-trimethyl-2-methylidene-4-oxatricyclo[8.2.0.03,5]dodec-6-ene
• SMILES (Canonical): CC1=CC2C(O2)C(=C)C3CC(C3CC1)(C)C
• SMILES (Isomeric): CC1=CC2C(O2)C(=C)C3CC(C3CC1)(C)C
• InChI: InChI=1S/C15H22O/c1-9-5-6-12-11(8-15(12,3)4)10(2)14-13(7-9)16-14/h7,11-14H,2,5-6,8H2,1,3-4H3
• InChI Key: ZNEXISBKZUKEQK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O
• Molecular Weight: 218.33 g/mol
• Exact Mass: 218.167065321 g/mol
• Topological Polar Surface Area (TPSA): 12.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.71
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9893	98.93%
Caco-2	+	0.7189	71.89%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.5467	54.67%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.8865	88.65%
OATP1B3 inhibitior	+	0.9493	94.93%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9024	90.24%
P-glycoprotein inhibitior	-	0.8876	88.76%
P-glycoprotein substrate	-	0.9227	92.27%
CYP3A4 substrate	+	0.5981	59.81%
CYP2C9 substrate	-	0.6219	62.19%
CYP2D6 substrate	-	0.7466	74.66%
CYP3A4 inhibition	-	0.8843	88.43%
CYP2C9 inhibition	+	0.8678	86.78%
CYP2C19 inhibition	+	0.8771	87.71%
CYP2D6 inhibition	-	0.9152	91.52%
CYP1A2 inhibition	+	0.8805	88.05%
CYP2C8 inhibition	-	0.5871	58.71%
CYP inhibitory promiscuity	-	0.7939	79.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.5318	53.18%
Eye corrosion	-	0.9061	90.61%
Eye irritation	-	0.8166	81.66%
Skin irritation	+	0.5566	55.66%
Skin corrosion	-	0.9572	95.72%
Ames mutagenesis	-	0.7628	76.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.4876	48.76%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.7092	70.92%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.8111	81.11%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.6459	64.59%
Acute Oral Toxicity (c)	III	0.7707	77.07%
Estrogen receptor binding	-	0.7966	79.66%
Androgen receptor binding	+	0.5576	55.76%
Thyroid receptor binding	-	0.6701	67.01%
Glucocorticoid receptor binding	-	0.6382	63.82%
Aromatase binding	-	0.7879	78.79%
PPAR gamma	-	0.6579	65.79%
Honey bee toxicity	-	0.8750	87.50%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9748	97.48%

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%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.88%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.59%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.16%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.95%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.75%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.98%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	82.93%	97.79%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.32%	92.94%

Plants that contains it

• Fossombronia alaskana

Cross-Links

• PubChem: 163038244
• LOTUS: LTS0221107
• wikiData: Q105380019