(14-Acetyloxy-2,3-dihydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-12-yl) acetate

Details

• Internal ID: e68f0594-7a6b-4292-901c-ac30a418af2c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: (14-acetyloxy-2,3-dihydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-12-yl) acetate
• InChI: InChI=1S/C24H34O8/c1-12-7-9-17(30-15(4)25)23(6)18(31-16(5)26)10-8-13(2)20(23)21(27)24(29)14(3)22(28)32-19(24)11-12/h11,14,17-21,27,29H,2,7-10H2,1,3-6H3
• InChI Key: NPVBTSAYEICJKJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₈
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.22536804 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.22
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9369	93.69%
Caco-2	-	0.6074	60.74%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6914	69.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8768	87.68%
OATP1B3 inhibitior	+	0.8288	82.88%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6771	67.71%
BSEP inhibitior	+	0.6852	68.52%
P-glycoprotein inhibitior	-	0.4639	46.39%
P-glycoprotein substrate	-	0.7779	77.79%
CYP3A4 substrate	+	0.6886	68.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8752	87.52%
CYP3A4 inhibition	-	0.7369	73.69%
CYP2C9 inhibition	-	0.8252	82.52%
CYP2C19 inhibition	-	0.7747	77.47%
CYP2D6 inhibition	-	0.9398	93.98%
CYP1A2 inhibition	+	0.6535	65.35%
CYP2C8 inhibition	-	0.7016	70.16%
CYP inhibitory promiscuity	-	0.9349	93.49%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5440	54.40%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.8965	89.65%
Skin irritation	+	0.5779	57.79%
Skin corrosion	-	0.8622	86.22%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4773	47.73%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5285	52.85%
skin sensitisation	-	0.7943	79.43%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.5379	53.79%
Acute Oral Toxicity (c)	III	0.3639	36.39%
Estrogen receptor binding	+	0.7939	79.39%
Androgen receptor binding	+	0.6590	65.90%
Thyroid receptor binding	-	0.5127	51.27%
Glucocorticoid receptor binding	+	0.7673	76.73%
Aromatase binding	+	0.6741	67.41%
PPAR gamma	+	0.6045	60.45%
Honey bee toxicity	-	0.7261	72.61%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9873	98.73%

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	94.20%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.73%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.22%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.20%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.67%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.48%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.40%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.31%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	85.16%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.63%	94.45%
CHEMBL2581	P07339	Cathepsin D	83.02%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.23%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73837644
• LOTUS: LTS0087694
• wikiData: Q105183477