[2,2-Dimethyl-4-methylidene-3-(3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)cyclohexyl] acetate

Details

• Internal ID: 791dd2ee-eca4-4d83-957e-c70f5462ac22
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [2,2-dimethyl-4-methylidene-3-(3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)cyclohexyl] acetate
• SMILES (Canonical): CC(=CCCC(=CCCC(=CCCC=C(C)CCC1C(=C)CCC(C1(C)C)OC(=O)C)C)C)C
• SMILES (Isomeric): CC(=CCCC(=CCCC(=CCCC=C(C)CCC1C(=C)CCC(C1(C)C)OC(=O)C)C)C)C
• InChI: InChI=1S/C32H52O2/c1-24(2)14-12-17-26(4)19-13-18-25(3)15-10-11-16-27(5)20-22-30-28(6)21-23-31(32(30,8)9)34-29(7)33/h14-16,19,30-31H,6,10-13,17-18,20-23H2,1-5,7-9H3
• InChI Key: ZHBYZQNJZCBYGI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₂O₂
• Molecular Weight: 468.80 g/mol
• Exact Mass: 468.396730897 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 10.40
• Atomic LogP (AlogP): 9.84
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9957	99.57%
Caco-2	-	0.5598	55.98%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7826	78.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8561	85.61%
OATP1B3 inhibitior	-	0.3516	35.16%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9412	94.12%
P-glycoprotein inhibitior	+	0.7780	77.80%
P-glycoprotein substrate	-	0.8373	83.73%
CYP3A4 substrate	+	0.6367	63.67%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	-	0.8814	88.14%
CYP3A4 inhibition	-	0.7757	77.57%
CYP2C9 inhibition	-	0.9082	90.82%
CYP2C19 inhibition	-	0.5755	57.55%
CYP2D6 inhibition	-	0.9365	93.65%
CYP1A2 inhibition	-	0.8038	80.38%
CYP2C8 inhibition	-	0.6362	63.62%
CYP inhibitory promiscuity	-	0.8393	83.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7671	76.71%
Carcinogenicity (trinary)	Non-required	0.5082	50.82%
Eye corrosion	-	0.9408	94.08%
Eye irritation	-	0.9251	92.51%
Skin irritation	+	0.5758	57.58%
Skin corrosion	-	0.9944	99.44%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8598	85.98%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.7500	75.00%
skin sensitisation	+	0.8302	83.02%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.6118	61.18%
Acute Oral Toxicity (c)	III	0.8993	89.93%
Estrogen receptor binding	+	0.7575	75.75%
Androgen receptor binding	-	0.5287	52.87%
Thyroid receptor binding	+	0.5913	59.13%
Glucocorticoid receptor binding	+	0.6843	68.43%
Aromatase binding	+	0.6301	63.01%
PPAR gamma	+	0.6342	63.42%
Honey bee toxicity	-	0.6702	67.02%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5245	52.45%
Fish aquatic toxicity	+	0.9961	99.61%

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	97.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.63%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.70%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.40%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	87.94%	91.19%
CHEMBL2581	P07339	Cathepsin D	86.27%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.14%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.78%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.44%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.35%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.31%	91.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.62%	97.09%

Plants that contains it

• Camellia sasanqua

Cross-Links

• PubChem: 163011288
• LOTUS: LTS0119303
• wikiData: Q105375557