5,9-Dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one

Details

• Internal ID: 8c1f1694-e1c9-4baa-a611-e1e3bf8b84ef
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one
• InChI: InChI=1S/C20H30O2/c1-14(2)18-12-11-16(4)8-5-7-15(3)9-6-10-17-13-19(18)22-20(17)21/h8-9,13-14,18-19H,5-7,10-12H2,1-4H3
• InChI Key: PFARKZSZUSTYKQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 5.36
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9974	99.74%
Caco-2	+	0.8097	80.97%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4252	42.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9496	94.96%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.7695	76.95%
P-glycoprotein inhibitior	-	0.5832	58.32%
P-glycoprotein substrate	-	0.9084	90.84%
CYP3A4 substrate	-	0.5066	50.66%
CYP2C9 substrate	-	0.5839	58.39%
CYP2D6 substrate	-	0.8834	88.34%
CYP3A4 inhibition	-	0.8829	88.29%
CYP2C9 inhibition	-	0.8154	81.54%
CYP2C19 inhibition	-	0.5377	53.77%
CYP2D6 inhibition	-	0.9096	90.96%
CYP1A2 inhibition	+	0.6641	66.41%
CYP2C8 inhibition	-	0.9154	91.54%
CYP inhibitory promiscuity	-	0.8259	82.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5741	57.41%
Eye corrosion	-	0.8560	85.60%
Eye irritation	-	0.7482	74.82%
Skin irritation	-	0.5206	52.06%
Skin corrosion	-	0.9628	96.28%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3709	37.09%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.5894	58.94%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.6479	64.79%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5213	52.13%
Acute Oral Toxicity (c)	III	0.6910	69.10%
Estrogen receptor binding	-	0.7657	76.57%
Androgen receptor binding	-	0.6375	63.75%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5078	50.78%
Aromatase binding	-	0.7838	78.38%
PPAR gamma	-	0.5267	52.67%
Honey bee toxicity	-	0.8833	88.33%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9821	98.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.99%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.49%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.62%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.16%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.58%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.64%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.68%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.66%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.72%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.60%	93.56%
CHEMBL1871	P10275	Androgen Receptor	80.74%	96.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.67%	95.89%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.25%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74070652
• LOTUS: LTS0117643
• wikiData: Q105207613