[(2S,3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methyl acetate

Details

• Internal ID: c1b38eef-704f-4637-aebe-03563a3efa9d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(2S,3S)-3-methyl-3-[(4S,8S)-4,8,12-trimethyltridecyl]oxiran-2-yl]methyl acetate
• InChI: InChI=1S/C22H42O3/c1-17(2)10-7-11-18(3)12-8-13-19(4)14-9-15-22(6)21(25-22)16-24-20(5)23/h17-19,21H,7-16H2,1-6H3/t18-,19-,21-,22-/m0/s1
• InChI Key: JKDTUPIBGMGXAM-LGGPRVQUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₄₂O₃
• Molecular Weight: 354.60 g/mol
• Exact Mass: 354.31339520 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 7.50
• Atomic LogP (AlogP): 6.15
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9717	97.17%
Caco-2	+	0.5567	55.67%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8165	81.65%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.9504	95.04%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.5673	56.73%
P-glycoprotein inhibitior	-	0.7191	71.91%
P-glycoprotein substrate	-	0.7470	74.70%
CYP3A4 substrate	+	0.5773	57.73%
CYP2C9 substrate	-	0.5888	58.88%
CYP2D6 substrate	-	0.8709	87.09%
CYP3A4 inhibition	-	0.8969	89.69%
CYP2C9 inhibition	-	0.5530	55.30%
CYP2C19 inhibition	-	0.6578	65.78%
CYP2D6 inhibition	-	0.9345	93.45%
CYP1A2 inhibition	-	0.6808	68.08%
CYP2C8 inhibition	-	0.9272	92.72%
CYP inhibitory promiscuity	-	0.8917	89.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.5807	58.07%
Eye corrosion	-	0.8539	85.39%
Eye irritation	-	0.6925	69.25%
Skin irritation	-	0.7441	74.41%
Skin corrosion	-	0.9723	97.23%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4544	45.44%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	-	0.5153	51.53%
skin sensitisation	+	0.6077	60.77%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.8222	82.22%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.5467	54.67%
Acute Oral Toxicity (c)	IV	0.6290	62.90%
Estrogen receptor binding	-	0.5070	50.70%
Androgen receptor binding	-	0.6946	69.46%
Thyroid receptor binding	+	0.6268	62.68%
Glucocorticoid receptor binding	-	0.4911	49.11%
Aromatase binding	-	0.5396	53.96%
PPAR gamma	-	0.4909	49.09%
Honey bee toxicity	-	0.9206	92.06%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.8969	89.69%

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	97.94%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.69%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.90%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.39%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.27%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.02%	85.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.73%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	85.54%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	85.52%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.94%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.76%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	83.57%	89.63%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.98%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.54%	93.56%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	81.20%	92.26%
CHEMBL2996	Q05655	Protein kinase C delta	80.57%	97.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162941072
• LOTUS: LTS0006455
• wikiData: Q105130155