[3-(Acetyloxymethylidene)-5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-1-enyl] acetate

Details

• Internal ID: ac3fef54-aecb-4d64-a3b8-88bdfe612138
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [3-(acetyloxymethylidene)-5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)pent-1-enyl] acetate
• InChI: InChI=1S/C24H36O4/c1-17-8-11-22-23(4,5)13-7-14-24(22,6)21(17)10-9-20(16-28-19(3)26)12-15-27-18(2)25/h8,12,15-16,21-22H,7,9-11,13-14H2,1-6H3
• InChI Key: BWZDTWFYMRBECR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₄
• Molecular Weight: 388.50 g/mol
• Exact Mass: 388.26135963 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 6.09
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.5746	57.46%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7152	71.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8573	85.73%
OATP1B3 inhibitior	-	0.3210	32.10%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9584	95.84%
P-glycoprotein inhibitior	+	0.7739	77.39%
P-glycoprotein substrate	-	0.7411	74.11%
CYP3A4 substrate	+	0.6409	64.09%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8814	88.14%
CYP3A4 inhibition	-	0.7731	77.31%
CYP2C9 inhibition	-	0.7683	76.83%
CYP2C19 inhibition	-	0.7310	73.10%
CYP2D6 inhibition	-	0.9421	94.21%
CYP1A2 inhibition	-	0.8941	89.41%
CYP2C8 inhibition	+	0.5669	56.69%
CYP inhibitory promiscuity	-	0.5690	56.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6221	62.21%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.9085	90.85%
Skin irritation	-	0.6669	66.69%
Skin corrosion	-	0.9854	98.54%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8974	89.74%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.6173	61.73%
skin sensitisation	+	0.6557	65.57%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6632	66.32%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7748	77.48%
Acute Oral Toxicity (c)	III	0.7507	75.07%
Estrogen receptor binding	+	0.7780	77.80%
Androgen receptor binding	-	0.4915	49.15%
Thyroid receptor binding	+	0.6921	69.21%
Glucocorticoid receptor binding	+	0.6802	68.02%
Aromatase binding	+	0.6229	62.29%
PPAR gamma	+	0.5970	59.70%
Honey bee toxicity	-	0.8443	84.43%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.16%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.62%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.10%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.57%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.83%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.32%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.10%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.74%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.72%	94.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.71%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74051947
• LOTUS: LTS0099413
• wikiData: Q104947826