6,10,14-Trimethyl-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-ol

Details

• Internal ID: 84c2b010-10a3-4c31-92a5-0dba6d4060fd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 6,10,14-trimethyl-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadec-10-en-6-ol
• InChI: InChI=1S/C20H34O2/c1-15(2)17-10-13-19(4,21)11-6-8-16(3)9-7-12-20(5)18(14-17)22-20/h9,18,21H,6-8,10-14H2,1-5H3
• InChI Key: ZPGIISHVYMMNNR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 5.31
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.8711	87.11%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4142	41.42%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9314	93.14%
OATP1B3 inhibitior	+	0.9729	97.29%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.6018	60.18%
P-glycoprotein inhibitior	-	0.7450	74.50%
P-glycoprotein substrate	-	0.8263	82.63%
CYP3A4 substrate	+	0.5582	55.82%
CYP2C9 substrate	-	0.7896	78.96%
CYP2D6 substrate	-	0.7560	75.60%
CYP3A4 inhibition	-	0.7689	76.89%
CYP2C9 inhibition	-	0.5505	55.05%
CYP2C19 inhibition	+	0.5567	55.67%
CYP2D6 inhibition	-	0.9277	92.77%
CYP1A2 inhibition	+	0.5807	58.07%
CYP2C8 inhibition	-	0.6895	68.95%
CYP inhibitory promiscuity	-	0.9088	90.88%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5876	58.76%
Eye corrosion	-	0.9603	96.03%
Eye irritation	-	0.6308	63.08%
Skin irritation	+	0.5299	52.99%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6485	64.85%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5305	53.05%
skin sensitisation	+	0.5781	57.81%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6298	62.98%
Acute Oral Toxicity (c)	III	0.7604	76.04%
Estrogen receptor binding	+	0.5872	58.72%
Androgen receptor binding	+	0.5266	52.66%
Thyroid receptor binding	+	0.6264	62.64%
Glucocorticoid receptor binding	+	0.5896	58.96%
Aromatase binding	-	0.5944	59.44%
PPAR gamma	+	0.5819	58.19%
Honey bee toxicity	-	0.8945	89.45%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8008	80.08%

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	96.88%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.74%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.35%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.46%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.92%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.20%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.64%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.38%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.18%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.49%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.47%	92.94%

Plants that contains it

• Tetralophozia setiformis

Cross-Links

• PubChem: 162889924
• LOTUS: LTS0184005
• wikiData: Q105380889