[(4aS,5S,6S,6aS,7R,11aR,11bR)-5-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-6-yl] acetate

Details

• Internal ID: b0440afb-9044-4598-b486-87da60f996dc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(4aS,5S,6S,6aS,7R,11aR,11bR)-5-hydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-6-yl] acetate
• InChI: InChI=1S/C22H32O4/c1-12-14-7-10-25-16(14)11-15-17(12)19(26-13(2)23)18(24)20-21(3,4)8-6-9-22(15,20)5/h7,10,12,15,17-20,24H,6,8-9,11H2,1-5H3/t12-,15+,17-,18+,19-,20-,22+/m0/s1
• InChI Key: UZCILNJWHPOAGV-PZDLPUJGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₄
• Molecular Weight: 360.50 g/mol
• Exact Mass: 360.23005950 g/mol
• Topological Polar Surface Area (TPSA): 59.70 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.31
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9830	98.30%
Caco-2	+	0.6810	68.10%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7804	78.04%
OATP2B1 inhibitior	-	0.8651	86.51%
OATP1B1 inhibitior	+	0.8058	80.58%
OATP1B3 inhibitior	+	0.8961	89.61%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.5712	57.12%
P-glycoprotein inhibitior	-	0.5736	57.36%
P-glycoprotein substrate	-	0.8096	80.96%
CYP3A4 substrate	+	0.6838	68.38%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.7929	79.29%
CYP3A4 inhibition	-	0.5978	59.78%
CYP2C9 inhibition	-	0.6681	66.81%
CYP2C19 inhibition	-	0.5589	55.89%
CYP2D6 inhibition	-	0.9099	90.99%
CYP1A2 inhibition	-	0.5170	51.70%
CYP2C8 inhibition	+	0.4636	46.36%
CYP inhibitory promiscuity	-	0.8417	84.17%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6031	60.31%
Eye corrosion	-	0.9931	99.31%
Eye irritation	-	0.9697	96.97%
Skin irritation	-	0.5881	58.81%
Skin corrosion	-	0.9322	93.22%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7617	76.17%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8841	88.41%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.5920	59.20%
Acute Oral Toxicity (c)	III	0.5482	54.82%
Estrogen receptor binding	+	0.8134	81.34%
Androgen receptor binding	+	0.5673	56.73%
Thyroid receptor binding	+	0.6461	64.61%
Glucocorticoid receptor binding	+	0.7526	75.26%
Aromatase binding	+	0.6343	63.43%
PPAR gamma	+	0.6043	60.43%
Honey bee toxicity	-	0.7566	75.66%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5245	52.45%
Fish aquatic toxicity	+	0.9944	99.44%

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	97.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.20%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.65%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.12%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.10%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.87%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.97%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.63%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.61%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.38%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.74%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.38%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	80.15%	91.19%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.07%	95.71%

Plants that contains it

• Bowdichia nitida

Cross-Links

• PubChem: 162820041
• LOTUS: LTS0039878
• wikiData: Q105282107