(5-Acetyloxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-3-yl) acetate

Details

• Internal ID: 36558ede-cbc0-44ca-afcf-ab240124b3f7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (5-acetyloxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-3-yl) acetate
• InChI: InChI=1S/C24H34O5/c1-13-16-8-10-27-19(16)12-18-17(13)11-20(28-14(2)25)22-23(4,5)21(29-15(3)26)7-9-24(18,22)6/h8,10,13,17-18,20-22H,7,9,11-12H2,1-6H3
• InChI Key: ZWHODPRQDJDKOK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₅
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.24062418 g/mol
• Topological Polar Surface Area (TPSA): 65.70 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.88
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.6085	60.85%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7927	79.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8863	88.63%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7538	75.38%
P-glycoprotein inhibitior	+	0.6844	68.44%
P-glycoprotein substrate	-	0.7631	76.31%
CYP3A4 substrate	+	0.7106	71.06%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	-	0.8169	81.69%
CYP3A4 inhibition	-	0.6495	64.95%
CYP2C9 inhibition	-	0.5875	58.75%
CYP2C19 inhibition	-	0.5520	55.20%
CYP2D6 inhibition	-	0.9370	93.70%
CYP1A2 inhibition	-	0.8094	80.94%
CYP2C8 inhibition	+	0.5350	53.50%
CYP inhibitory promiscuity	-	0.8647	86.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6616	66.16%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9508	95.08%
Skin irritation	-	0.6663	66.63%
Skin corrosion	-	0.9098	90.98%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7299	72.99%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8606	86.06%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7071	70.71%
Acute Oral Toxicity (c)	III	0.5299	52.99%
Estrogen receptor binding	+	0.8983	89.83%
Androgen receptor binding	+	0.6108	61.08%
Thyroid receptor binding	+	0.6199	61.99%
Glucocorticoid receptor binding	+	0.8589	85.89%
Aromatase binding	+	0.6184	61.84%
PPAR gamma	+	0.6649	66.49%
Honey bee toxicity	-	0.7380	73.80%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5945	59.45%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.73%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.45%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.81%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.46%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.99%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.83%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.65%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.64%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.95%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.33%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.00%	86.33%

Plants that contains it

• Dipteryx lacunifera

Cross-Links

• PubChem: 162959846
• LOTUS: LTS0084381
• wikiData: Q105384962