[4,6,6-Trimethyl-5-(3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)cyclohex-3-en-1-yl] acetate

Details

• Internal ID: 5f72c596-2c18-4fc7-bf61-e2ef7f84953b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [4,6,6-trimethyl-5-(3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)cyclohex-3-en-1-yl] acetate
• SMILES (Canonical): CC1=CCC(C(C1CCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)(C)C)OC(=O)C
• SMILES (Isomeric): CC1=CCC(C(C1CCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)(C)C)OC(=O)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/h14-16,19,21,30-31H,10-13,17-18,20,22-23H2,1-9H3
• InChI Key: XKWWTGIQDLKUJO-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: 10.30
• 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	+	0.9966	99.66%
Caco-2	-	0.5560	55.60%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8116	81.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8687	86.87%
OATP1B3 inhibitior	-	0.2568	25.68%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9752	97.52%
P-glycoprotein inhibitior	+	0.8257	82.57%
P-glycoprotein substrate	-	0.7997	79.97%
CYP3A4 substrate	+	0.6187	61.87%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	-	0.8814	88.14%
CYP3A4 inhibition	-	0.8681	86.81%
CYP2C9 inhibition	-	0.9226	92.26%
CYP2C19 inhibition	-	0.6370	63.70%
CYP2D6 inhibition	-	0.9348	93.48%
CYP1A2 inhibition	-	0.8577	85.77%
CYP2C8 inhibition	-	0.6585	65.85%
CYP inhibitory promiscuity	-	0.8192	81.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7771	77.71%
Carcinogenicity (trinary)	Non-required	0.4985	49.85%
Eye corrosion	-	0.9497	94.97%
Eye irritation	-	0.9448	94.48%
Skin irritation	+	0.5950	59.50%
Skin corrosion	-	0.9958	99.58%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9021	90.21%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	+	0.8583	85.83%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.5571	55.71%
Acute Oral Toxicity (c)	III	0.8446	84.46%
Estrogen receptor binding	+	0.7617	76.17%
Androgen receptor binding	-	0.6204	62.04%
Thyroid receptor binding	+	0.5580	55.80%
Glucocorticoid receptor binding	+	0.6874	68.74%
Aromatase binding	+	0.6128	61.28%
PPAR gamma	+	0.7311	73.11%
Honey bee toxicity	-	0.6686	66.86%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9916	99.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.57%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.36%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.24%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.46%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.82%	94.73%
CHEMBL2581	P07339	Cathepsin D	85.09%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.42%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.22%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	81.63%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.43%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.26%	100.00%

Plants that contains it

• Camellia sasanqua

Cross-Links

• PubChem: 85227131
• LOTUS: LTS0146371
• wikiData: Q105329749