15-(5,6-Dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadeca-6,10-diene-5,9-dione

Details

• Internal ID: 08cd689e-c58b-484a-bee6-55c49ecfa06b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 15-(5,6-dimethylhept-3-en-2-yl)-2,16-dimethyl-8-oxatetracyclo[9.7.0.02,7.012,16]octadeca-6,10-diene-5,9-dione
• InChI: InChI=1S/C28H40O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)31-25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,15-19,22-24H,9-14H2,1-6H3
• InChI Key: ZBDCBYOOVMXUHB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₀O₃
• Molecular Weight: 424.60 g/mol
• Exact Mass: 424.29774513 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 6.65
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.5312	53.12%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6937	69.37%
OATP2B1 inhibitior	-	0.8652	86.52%
OATP1B1 inhibitior	+	0.8014	80.14%
OATP1B3 inhibitior	+	0.9659	96.59%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	+	0.9177	91.77%
P-glycoprotein inhibitior	+	0.7963	79.63%
P-glycoprotein substrate	-	0.7385	73.85%
CYP3A4 substrate	+	0.6503	65.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9025	90.25%
CYP3A4 inhibition	-	0.8736	87.36%
CYP2C9 inhibition	-	0.7988	79.88%
CYP2C19 inhibition	-	0.7291	72.91%
CYP2D6 inhibition	-	0.9598	95.98%
CYP1A2 inhibition	-	0.6047	60.47%
CYP2C8 inhibition	-	0.7513	75.13%
CYP inhibitory promiscuity	-	0.8962	89.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5444	54.44%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9737	97.37%
Skin irritation	+	0.5544	55.44%
Skin corrosion	-	0.9068	90.68%
Ames mutagenesis	-	0.7137	71.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6949	69.49%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5945	59.45%
skin sensitisation	-	0.5941	59.41%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.7442	74.42%
Acute Oral Toxicity (c)	III	0.5561	55.61%
Estrogen receptor binding	+	0.8304	83.04%
Androgen receptor binding	+	0.6717	67.17%
Thyroid receptor binding	+	0.6069	60.69%
Glucocorticoid receptor binding	+	0.7814	78.14%
Aromatase binding	+	0.5240	52.40%
PPAR gamma	+	0.6449	64.49%
Honey bee toxicity	-	0.7953	79.53%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9964	99.64%

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	96.08%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.12%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.56%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.36%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.23%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.31%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.22%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.07%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.27%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.52%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.88%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.51%	86.33%
CHEMBL4444	P04070	Vitamin K-dependent protein C	82.31%	93.89%
CHEMBL5203	P33316	dUTP pyrophosphatase	82.00%	99.18%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73804820
• LOTUS: LTS0063757
• wikiData: Q104202264