[(2R,3aR,4S,7aS)-2-(hydroxymethyl)-3a,7,7,7a-tetramethyl-1-methylidene-3,4,5,6-tetrahydro-2H-inden-4-yl] 3-methylbut-2-enoate

Details

• Internal ID: 1d0a9eb6-69e7-429f-86c1-26a3107c0990
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(2R,3aR,4S,7aS)-2-(hydroxymethyl)-3a,7,7,7a-tetramethyl-1-methylidene-3,4,5,6-tetrahydro-2H-inden-4-yl] 3-methylbut-2-enoate
• InChI: InChI=1S/C20H32O3/c1-13(2)10-17(22)23-16-8-9-18(4,5)20(7)14(3)15(12-21)11-19(16,20)6/h10,15-16,21H,3,8-9,11-12H2,1-2,4-7H3/t15-,16-,19-,20+/m0/s1
• InChI Key: ZEVZUJMCBTVCIU-CPLUKWAASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.27
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.8398	83.98%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8236	82.36%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8969	89.69%
OATP1B3 inhibitior	+	0.8304	83.04%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.4876	48.76%
P-glycoprotein inhibitior	-	0.7176	71.76%
P-glycoprotein substrate	-	0.7169	71.69%
CYP3A4 substrate	+	0.6639	66.39%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9113	91.13%
CYP3A4 inhibition	-	0.7201	72.01%
CYP2C9 inhibition	-	0.7356	73.56%
CYP2C19 inhibition	-	0.8804	88.04%
CYP2D6 inhibition	-	0.9445	94.45%
CYP1A2 inhibition	-	0.8681	86.81%
CYP2C8 inhibition	-	0.7129	71.29%
CYP inhibitory promiscuity	-	0.8657	86.57%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5647	56.47%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.8998	89.98%
Skin irritation	-	0.6138	61.38%
Skin corrosion	-	0.9738	97.38%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6730	67.30%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.6308	63.08%
skin sensitisation	-	0.6535	65.35%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.4836	48.36%
Acute Oral Toxicity (c)	III	0.7096	70.96%
Estrogen receptor binding	+	0.6093	60.93%
Androgen receptor binding	+	0.5875	58.75%
Thyroid receptor binding	+	0.6143	61.43%
Glucocorticoid receptor binding	-	0.5086	50.86%
Aromatase binding	-	0.4826	48.26%
PPAR gamma	+	0.6110	61.10%
Honey bee toxicity	-	0.7638	76.38%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5755	57.55%
Fish aquatic toxicity	+	0.9939	99.39%

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	98.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.19%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.69%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.48%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.30%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.90%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.30%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.29%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.64%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.19%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.18%	91.07%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.78%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.67%	95.89%

Plants that contains it

• Thapsia villosa

Cross-Links

• PubChem: 101048225
• LOTUS: LTS0184312
• wikiData: Q105373740